68068 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 5 5 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 29 30 6 3 4 7 5 8 6 9 6 10 11 13 12 14 15 17 16 18 19 31 20 32 21 33 22 34 23 35 24 36 25 37 26 38 27 39 28 40 27 41 28 42 29 43 30 44 29 45 30 46 47 48 49 50 2 1 2 1 2 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 4.5744 5.6622 6.4712 4.8532 6.1622 5.1622 5.6622 7.4223 3.9021 6.75 6.5282 7.6302 4.7962 8.1654 3.6942 7.7445 3.159 6.3432 6.5282 8.5812 4.7962 9.1165 2.7431 8.3323 2.2079 6.931 5.6622 9.3244 2 7.9255 7.0652 7.1694 4.2592 8.0365 4.155 7.9967 3.2879 5.7266 7.0652 8.7101 4.2592 9.5772 2.6142 8.9489 1.7472 6.6788 5.6622 9.914 1.4103 8.29 1.8126 -0.5352 0.0526 0.0526 1.0036 1.0036 -1.5352 -0.2564 -0.2564 1.8126 -2.0352 -1.2346 -2.0352 0.4127 -1.2346 1.7081 0.4127 2.7262 -3.0352 -1.5436 -3.0352 0.1037 -1.5436 2.5171 0.1037 3.5352 -3.5352 -0.8745 -0.8745 3.4307 -1.7252 -1.6494 -1.7252 1.0191 -1.6494 1.1417 1.0191 2.791 -3.3452 -2.1501 -3.3452 0.5185 -2.1501 2.4523 0.5185 4.1016 -4.1552 -1.0661 -1.0661 3.9323 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 8 9 9 10 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 11 13 12 14 15 17 16 18 19 20 21 22 23 24 25 26 27 28 27 28 29 30 29 30 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 613 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07820000000000000000000000000000001000000003060C1800000000000015400001A00000000000C048098003000800000008802A05200000200002000000888010000C80820328015108020002080000889070888C08E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3,4,5-tetraphenylcyclopenta-2,4-dien-1-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3,4,5-tetraphenyl-1-cyclopenta-2,4-dienone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3,4,5-tetraphenylcyclopenta-2,4-dien-1-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3,4,5-tetraphenylcyclopenta-2,4-dien-1-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3,4,5-tetraphenylcyclopenta-2,4-dien-1-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3,4,5-tetraphenylcyclopenta-2,4-dien-1-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C29H20O/c30-29-27(23-17-9-3-10-18-23)25(21-13-5-1-6-14-21)26(22-15-7-2-8-16-22)28(29)24-19-11-4-12-20-24/h1-20H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PLGPSDNOLCVGSS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 6.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 384.151415257 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C29H20O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 384.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)C2=C(C(=O)C(=C2C3=CC=CC=C3)C4=CC=CC=C4)C5=CC=CC=C5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)C2=C(C(=O)C(=C2C3=CC=CC=C3)C4=CC=CC=C4)C5=CC=CC=C5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 17.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 384.151415257 30 0 0 0 0 0 0 0 1 -1