1-[10-(1,3,4,5,6,7,8-heptadeuterio-9,9-dimethylfluoren-2-yl)anthracen-9-yl]-2-phenylbenzimidazole

C42H30N2 — CID 169070257

About 1-[10-(1,3,4,5,6,7,8-heptadeuterio-9,9-dimethylfluoren-2-yl)anthracen-9-yl]-2-phenylbenzimidazole

1-[10-(1,3,4,5,6,7,8-heptadeuterio-9,9-dimethylfluoren-2-yl)anthracen-9-yl]-2-phenylbenzimidazole (PubChem CID 169070257) has the molecular formula C42H30N2 and a molecular weight of 569.76 g/mol. Its IUPAC name is 1-[10-(1,3,4,5,6,7,8-heptadeuterio-9,9-dimethylfluoren-2-yl)anthracen-9-yl]-2-phenylbenzimidazole.

Molecular Properties

• Compound Name: 1-[10-(1,3,4,5,6,7,8-heptadeuterio-9,9-dimethylfluoren-2-yl)anthracen-9-yl]-2-phenylbenzimidazole
• PubChem CID: 169070257
• Molecular Formula: C42H30N2
• Molecular Weight: 569.76 g/mol
• Exact Mass: 569.28
• IUPAC Name: 1-[10-(1,3,4,5,6,7,8-heptadeuterio-9,9-dimethylfluoren-2-yl)anthracen-9-yl]-2-phenylbenzimidazole
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])-c1c([2H])c([2H])c(-c3c4ccccc4c(-n4c(-c5ccccc5)nc5ccccc54)c4ccccc34)c([2H])c1C2(C)C
• InChI: InChI=1S/C42H30N2/c1-42(2)35-21-11-10-16-29(35)30-25-24-28(26-36(30)42)39-31-17-6-8-19-33(31)40(34-20-9-7-18-32(34)39)44-38-23-13-12-22-37(38)43-41(44)27-14-4-3-5-15-27/h3-26H,1-2H3/i10D,11D,16D,21D,24D,25D,26D
• InChIKey: HCNGFWDDYIZZEW-JKEOAJKQSA-N
• XLogP: 10.97
• TPSA: 17.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.76
LogP ≤ 5	10.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[10-(1,3,4,5,6,7,8-heptadeuterio-9,9-dimethylfluoren-2-yl)anthracen-9-yl]-2-phenylbenzimidazole?

The IUPAC name of 1-[10-(1,3,4,5,6,7,8-heptadeuterio-9,9-dimethylfluoren-2-yl)anthracen-9-yl]-2-phenylbenzimidazole (CID 169070257) is 1-[10-(1,3,4,5,6,7,8-heptadeuterio-9,9-dimethylfluoren-2-yl)anthracen-9-yl]-2-phenylbenzimidazole.

What is the SMILES notation for 1-[10-(1,3,4,5,6,7,8-heptadeuterio-9,9-dimethylfluoren-2-yl)anthracen-9-yl]-2-phenylbenzimidazole?

The canonical SMILES for 1-[10-(1,3,4,5,6,7,8-heptadeuterio-9,9-dimethylfluoren-2-yl)anthracen-9-yl]-2-phenylbenzimidazole is [2H]c1c([2H])c([2H])c2c(c1[2H])-c1c([2H])c([2H])c(-c3c4ccccc4c(-n4c(-c5ccccc5)nc5ccccc54)c4ccccc34)c([2H])c1C2(C)C.

What is the InChIKey of 1-[10-(1,3,4,5,6,7,8-heptadeuterio-9,9-dimethylfluoren-2-yl)anthracen-9-yl]-2-phenylbenzimidazole?

The InChIKey is HCNGFWDDYIZZEW-JKEOAJKQSA-N. The full InChI is InChI=1S/C42H30N2/c1-42(2)35-21-11-10-16-29(35)30-25-24-28(26-36(30)42)39-31-17-6-8-19-33(31)40(34-20-9-7-18-32(34)39)44-38-23-13-12-22-37(38)43-41(44)27-14-4-3-5-15-27/h3-26H,1-2H3/i10D,11D,16D,21D,24D,25D,26D.

What are the key properties of 1-[10-(1,3,4,5,6,7,8-heptadeuterio-9,9-dimethylfluoren-2-yl)anthracen-9-yl]-2-phenylbenzimidazole?

1-[10-(1,3,4,5,6,7,8-heptadeuterio-9,9-dimethylfluoren-2-yl)anthracen-9-yl]-2-phenylbenzimidazole has a molecular weight of 569.76 g/mol, XLogP of 10.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[10-(1,3,4,5,6,7,8-heptadeuterio-9,9-dimethylfluoren-2-yl)anthracen-9-yl]-2-phenylbenzimidazole is sourced from PubChem (CID 169070257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).