5460712 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 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 9 10 11 12 13 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 29 29 30 2 9 11 10 12 4 9 13 10 14 6 11 15 12 16 8 13 17 14 18 31 32 33 34 35 36 19 37 20 38 21 39 22 40 20 23 24 22 25 26 27 41 28 42 29 43 30 44 28 45 46 30 47 48 1 2 1 2 1 1 1 2 1 2 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 2 2 1 2 1 1 1 1 1 1 1 1 2 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 5.7364 6.6024 4.8703 5.7364 6.6183 7.5204 3.9523 4.8544 4.8703 6.6024 5.7203 7.5124 3.9603 5.7524 6.6016 8.4683 3.0044 4.8711 7.537 8.4767 2.9961 3.9357 7.5196 9.464 2.0087 3.9531 8.494 9.4727 2 2.9787 4.3334 7.1393 5.1798 8.0457 3.427 6.2929 6.0611 9.0016 2.4711 5.4116 6.9791 9.9973 1.4754 4.4936 8.4916 10.0109 1.4619 2.9811 1 0.5 -0.5 -1 2.5693 2.0484 -2.0484 -2.5693 0.5 -0.5 2.0415 1.0068 -1.0068 -2.0415 3.6541 2.5764 -2.5764 -3.6541 4.2038 3.6614 -3.6614 -4.2038 5.3339 4.2113 -4.2113 -5.3339 5.9065 5.3414 -5.3414 -5.9065 0.81 -0.81 2.3453 0.6907 -0.6907 -2.3453 3.9579 2.2602 -2.2602 -3.9579 5.6376 3.8951 -3.8951 -5.6376 6.5265 5.6493 -5.6493 -6.5265 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 1 2 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 15 16 17 18 19 19 20 21 21 22 23 24 25 26 27 29 2 9 11 10 12 4 9 13 10 14 6 11 15 12 16 8 13 17 14 18 19 20 21 22 20 23 24 22 25 26 27 28 29 30 28 30 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 516 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 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 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07800000000000000000000000000000000000000003060C1830000000000C15400001800000000000C008018003000C00000008002204200000200002000000888000000880820228011108020002080000888070080C00EC0000200001000008000040000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 heptacene IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 heptacene IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 heptacene IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 heptacene IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 heptacene IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 heptacene InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C30H18/c1-2-6-20-10-24-14-28-18-30-16-26-12-22-8-4-3-7-21(22)11-25(26)15-29(30)17-27(28)13-23(24)9-19(20)5-1/h1-18H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KDEZIUOWTXJEJK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 8.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 378.140850574 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C30H18 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 378.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C2C=C3C=C4C=C5C=C6C=C7C=CC=CC7=CC6=CC5=CC4=CC3=CC2=C1 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C2C=C3C=C4C=C5C=C6C=C7C=CC=CC7=CC6=CC5=CC4=CC3=CC2=C1 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 378.140850574 30 0 0 0 0 0 0 0 1 -1