2-methyl-1-[2-(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-9-ylanthracen-9-yl)phenyl]-3a,7a-dihydrobenzimidazole

C42H30N2 — CID 169072048

IUPAC2-methyl-1-[2-(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-9-ylanthracen-9-yl)phenyl]-3a,7a-dihydrobenzimidazole
SMILES[2H]c1c([2H])c([2H])c2c(-c3cc4ccccc4c4ccccc34)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccccc3N3C(C)=NC4C=CC=CC43)c2c1[2H]
InChIInChI=1S/C42H30N2/c1-27-43-38-23-11-13-25-40(38)44(27)39-24-12-10-22-36(39)41-32-18-6-8-20-34(32)42(35-21-9-7-19-33(35)41)37-26-28-14-2-3-15-29(28)30-16-4-5-17-31(30)37/h2-26,38,40H,1H3/i6D,7D,8D,9D,18D,19D,20D,21D
InChIKeyDLUWXMQEQFNXMS-SQZIYIKASA-N
MW570.76 g/mol
LogP10.73
Rot. Bonds3

About 2-methyl-1-[2-(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-9-ylanthracen-9-yl)phenyl]-3a,7a-dihydrobenzimidazole

2-methyl-1-[2-(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-9-ylanthracen-9-yl)phenyl]-3a,7a-dihydrobenzimidazole (PubChem CID 169072048) has the molecular formula C42H30N2 and a molecular weight of 570.76 g/mol. Its IUPAC name is 2-methyl-1-[2-(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-9-ylanthracen-9-yl)phenyl]-3a,7a-dihydrobenzimidazole.

Molecular Properties

Compound Name2-methyl-1-[2-(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-9-ylanthracen-9-yl)phenyl]-3a,7a-dihydrobenzimidazole
PubChem CID169072048
Molecular FormulaC42H30N2
Molecular Weight570.76 g/mol
Exact Mass570.29
IUPAC Name2-methyl-1-[2-(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-9-ylanthracen-9-yl)phenyl]-3a,7a-dihydrobenzimidazole
SMILES[2H]c1c([2H])c([2H])c2c(-c3cc4ccccc4c4ccccc34)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccccc3N3C(C)=NC4C=CC=CC43)c2c1[2H]
InChIInChI=1S/C42H30N2/c1-27-43-38-23-11-13-25-40(38)44(27)39-24-12-10-22-36(39)41-32-18-6-8-20-34(32)42(35-21-9-7-19-33(35)41)37-26-28-14-2-3-15-29(28)30-16-4-5-17-31(30)37/h2-26,38,40H,1H3/i6D,7D,8D,9D,18D,19D,20D,21D
InChIKeyDLUWXMQEQFNXMS-SQZIYIKASA-N
XLogP10.73
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.76
LogP ≤ 510.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-(2,3,4,5,6-pentadeuteriophenyl)-1-[2-(10-phenanthren-9-ylanthracen-9-yl)phenyl]benzimidazole
CID 169070496
2-methyl-1-[4-(2-methyl-3a,7a-dihydrobenzimidazol-1-yl)-6-(2-methylbenzimidazol-1-yl)-1,3,5-triazin-2-yl]benzimidazole
CID 71152493
1,2,3,4,5,6,8-heptadeuterio-7-naphthalen-1-yl-10-phenanthren-9-yl-9-phenylanthracene
CID 155641601
2-methyl-1-[2-[1,2,3,4,5,6,7,8-octadeuterio-10-(2-phenylphenyl)anthracen-9-yl]phenyl]benzimidazole
CID 169070957
2-methyl-1-[2-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]phenyl]benzimidazole
CID 169070907
2-methyl-1-[2-[1,2,3,4,5,6,7,8-octadeuterio-10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]benzimidazole
CID 169071310
1-[2-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole
CID 169070720
1,2,3,4,6,7,9-heptadeuterio-8-(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-9-ylanthracen-9-yl)dibenzofuran
CID 153474907
4-(1,2,3,4,5,6,7-heptadeuterio-10-naphthalen-1-ylanthracen-9-yl)benzo[a]anthracene
CID 172547641
9-[2-[4-carbazol-9-yl-6-(1,2,3,4-tetradeuteriocarbazol-9-yl)-1,3,5-triazin-2-yl]phenyl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole
CID 171578328
9-[2-[4,6-bis(1,2,3,4-tetradeuteriocarbazol-9-yl)-1,3,5-triazin-2-yl]phenyl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole
CID 171578357
9-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-10-(4-phenanthren-9-ylnaphthalen-1-yl)anthracene
CID 153466511

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-9-ylanthracen-9-yl)phenyl]-3a,7a-dihydrobenzimidazole?
The IUPAC name of 2-methyl-1-[2-(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-9-ylanthracen-9-yl)phenyl]-3a,7a-dihydrobenzimidazole (CID 169072048) is 2-methyl-1-[2-(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-9-ylanthracen-9-yl)phenyl]-3a,7a-dihydrobenzimidazole.
What is the SMILES notation for 2-methyl-1-[2-(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-9-ylanthracen-9-yl)phenyl]-3a,7a-dihydrobenzimidazole?
The canonical SMILES for 2-methyl-1-[2-(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-9-ylanthracen-9-yl)phenyl]-3a,7a-dihydrobenzimidazole is [2H]c1c([2H])c([2H])c2c(-c3cc4ccccc4c4ccccc34)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccccc3N3C(C)=NC4C=CC=CC43)c2c1[2H].
What is the InChIKey of 2-methyl-1-[2-(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-9-ylanthracen-9-yl)phenyl]-3a,7a-dihydrobenzimidazole?
The InChIKey is DLUWXMQEQFNXMS-SQZIYIKASA-N. The full InChI is InChI=1S/C42H30N2/c1-27-43-38-23-11-13-25-40(38)44(27)39-24-12-10-22-36(39)41-32-18-6-8-20-34(32)42(35-21-9-7-19-33(35)41)37-26-28-14-2-3-15-29(28)30-16-4-5-17-31(30)37/h2-26,38,40H,1H3/i6D,7D,8D,9D,18D,19D,20D,21D.
What are the key properties of 2-methyl-1-[2-(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-9-ylanthracen-9-yl)phenyl]-3a,7a-dihydrobenzimidazole?
2-methyl-1-[2-(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-9-ylanthracen-9-yl)phenyl]-3a,7a-dihydrobenzimidazole has a molecular weight of 570.76 g/mol, XLogP of 10.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-9-ylanthracen-9-yl)phenyl]-3a,7a-dihydrobenzimidazole is sourced from PubChem (CID 169072048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).