9142 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 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 2 2 2 3 3 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 20 4 6 7 3 5 8 4 9 11 6 10 12 13 14 15 16 17 21 18 22 19 23 20 24 20 25 19 26 18 27 17 28 29 30 31 32 1 1 2 1 1 2 1 2 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 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 3.7841 3.7841 4.6501 4.6501 2.918 2.918 3.8001 3.8001 5.5601 2.008 5.5601 2.008 2.9021 4.666 2.9021 4.666 5.5681 2 5.5681 2 6.0934 1.4747 6.0934 1.4747 2.9045 4.6587 2.9045 4.6587 6.1062 1.4619 6.1062 1.4619 -1 1 0.5 -0.5 0.5 -0.5 -2.0415 2.0415 1.0068 1.0068 -1.0068 -1.0068 -2.5693 -2.5693 2.5693 2.5693 2.0484 2.0484 -2.0484 -2.0484 0.6907 0.6907 -0.6907 -0.6907 -3.1893 -3.1892 3.1893 3.1892 2.3564 2.3564 -2.3564 -2.3564 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 2 3 3 4 5 5 6 7 7 8 8 9 10 11 12 13 14 15 16 4 6 7 3 5 8 4 9 11 6 10 12 13 14 15 16 17 18 19 20 20 19 18 17 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 304 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 00000371C07800000000000000000000000000000000000000003060C1830000000000C15400001800000000000C008018003000C00000008002204200000200002000000888000000880820228011108020002080000888070080C00EC0000200001000008000040000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 perylene IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 perylene IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 perylene IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 perylene IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 perylene IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 perylene InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H12/c1-5-13-6-2-11-17-18-12-4-8-14-7-3-10-16(20(14)18)15(9-1)19(13)17/h1-12H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 CSHWQDPOILHKBI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 252.093900383 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H12 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 252.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC2=C3C(=C1)C4=CC=CC5=C4C(=CC=C5)C3=CC=C2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC2=C3C(=C1)C4=CC=CC5=C4C(=CC=C5)C3=CC=C2 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 2021.10.14 252.093900383 20 0 0 0 0 0 0 0 1 -1