67025184 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 7 7 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 2 2 3 3 3 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 17 18 18 19 20 20 20 21 21 21 22 4 17 16 22 4 5 7 6 8 16 9 11 10 13 12 18 15 20 12 23 14 24 25 17 26 19 21 19 27 28 29 22 31 30 32 33 34 35 36 37 38 2 1 2 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 2 1 1 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 2.8143 6.3623 4.6143 3.7204 5.4803 3.7319 4.6143 6.3464 2.8718 5.4803 4.6037 6.3464 3.7204 4.6152 2.8833 5.4643 2.8143 7.2564 3.7551 2 5.487 7.2644 5.4803 5.137 6.8833 3.7275 2.35 4.9238 2.2786 3.7622 7.7897 1.6962 1.4595 2.3038 5.7908 6.0275 5.1832 7.8025 -0.9791 1.0694 -0.9999 -0.4652 -0.4999 0.5347 -1.9999 -0.9999 1.0447 -2.4999 1.0246 -1.9999 -2.5346 2.0246 2.0446 0.5416 -2.0207 -0.4931 2.5346 0.5547 2.5145 0.5485 -3.1199 0.7085 -2.3099 -3.1545 2.3608 0.8454 -2.3328 3.1545 -0.8092 1.0952 0.251 0.0142 1.974 2.8183 3.055 0.8565 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 2 2 3 3 3 5 5 6 6 7 7 8 8 9 10 11 13 14 15 18 4 17 16 22 4 5 7 8 16 9 11 10 13 12 18 15 12 14 17 19 19 22 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 382 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B00000000000000000000000000000000000000003C7881000000000000B1FE00001C00000000000C08C11E043E80D2081000A0033467440082802031022008D8203864980820E2C09191842008608000C8C8071080C00EC0000200001000008000040000200000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(2,5-dimethylphenyl)-2,9-phenanthroline IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(2,5-dimethylphenyl)-2,9-phenanthroline IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(2,5-dimethylphenyl)-2,9-phenanthroline IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(2,5-dimethylphenyl)-2,9-phenanthroline IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(2,5-dimethylphenyl)-2,9-phenanthroline IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(2,5-dimethylphenyl)-2,9-phenanthroline InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C20H16N2/c1-13-3-4-14(2)17(11-13)20-19-16(8-10-22-20)6-5-15-7-9-21-12-18(15)19/h3-12H,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 JYXWZWBLVIOWOK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 284.131348519 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H16N2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 284.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC(=C(C=C1)C)C2=NC=CC3=C2C4=C(C=C3)C=CN=C4 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC(=C(C=C1)C)C2=NC=CC3=C2C4=C(C=C3)C=CN=C4 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 25.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 284.131348519 22 0 0 0 0 0 0 0 1 -1