1-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-2-phenylbenzimidazole

C39H26N2 — CID 169071962

IUPAC1-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-2-phenylbenzimidazole
SMILES[2H]c1c([2H])c([2H])c(-c2ccc(-c3c4ccccc4c(-n4c(-c5ccccc5)nc5ccccc54)c4ccccc34)cc2)c([2H])c1[2H]
InChIInChI=1S/C39H26N2/c1-3-13-27(14-4-1)28-23-25-29(26-24-28)37-31-17-7-9-19-33(31)38(34-20-10-8-18-32(34)37)41-36-22-12-11-21-35(36)40-39(41)30-15-5-2-6-16-30/h1-26H/i1D,3D,4D,13D,14D
InChIKeyNCIDECBALVIOOF-CULCNESPSA-N
MW527.68 g/mol
LogP10.33
Rot. Bonds4

About 1-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-2-phenylbenzimidazole

1-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-2-phenylbenzimidazole (PubChem CID 169071962) has the molecular formula C39H26N2 and a molecular weight of 527.68 g/mol. Its IUPAC name is 1-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-2-phenylbenzimidazole.

Molecular Properties

Compound Name1-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-2-phenylbenzimidazole
PubChem CID169071962
Molecular FormulaC39H26N2
Molecular Weight527.68 g/mol
Exact Mass527.24
IUPAC Name1-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-2-phenylbenzimidazole
SMILES[2H]c1c([2H])c([2H])c(-c2ccc(-c3c4ccccc4c(-n4c(-c5ccccc5)nc5ccccc54)c4ccccc34)cc2)c([2H])c1[2H]
InChIInChI=1S/C39H26N2/c1-3-13-27(14-4-1)28-23-25-29(26-24-28)37-31-17-7-9-19-33(31)38(34-20-10-8-18-32(34)37)41-36-22-12-11-21-35(36)40-39(41)30-15-5-2-6-16-30/h1-26H/i1D,3D,4D,13D,14D
InChIKeyNCIDECBALVIOOF-CULCNESPSA-N
XLogP10.33
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.68
LogP ≤ 510.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2,3,4,5,6-pentadeuteriophenyl)-1-[3-(2,3,4,5,6-pentadeuteriophenyl)-10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]benzimidazole
CID 169070756
2-(2,3,4,5,6-pentadeuteriophenyl)-1-[4-(10-phenylanthracen-9-yl)phenyl]benzimidazole
CID 169070140
1-[2-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]-2-phenylbenzimidazole
CID 169070276
1-(10-dibenzothiophen-2-yl-3-phenylanthracen-9-yl)-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole
CID 169071618
2-(2,3,4,5,6-pentadeuteriophenyl)-1-[10-(2-pyridin-3-ylphenyl)anthracen-9-yl]benzimidazole
CID 169070696
1-naphthalen-2-yl-2-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylanthracen-9-yl]phenyl]benzimidazole
CID 169072069
2-[3-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]-1-phenylbenzimidazole
CID 169070976
2-[4-[9,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-2-yl]phenyl]-1-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole
CID 169072078
1-(10-naphthalen-2-ylanthracen-9-yl)-2-phenylbenzimidazole
CID 166510005
2-(2,3,4,5,6-pentadeuteriophenyl)-1-[3-[3-(2,3,4,5,6-pentadeuteriophenyl)-10-phenylanthracen-9-yl]phenyl]benzimidazole
CID 169071800
1-(2,3,4,5,6-pentadeuteriophenyl)-2-[3-[3-(2,3,4,5,6-pentadeuteriophenyl)-10-phenylanthracen-9-yl]phenyl]benzimidazole
CID 169070695
1-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]-2-phenylbenzimidazole
CID 169071960

Frequently Asked Questions

What is the IUPAC name of 1-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-2-phenylbenzimidazole?
The IUPAC name of 1-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-2-phenylbenzimidazole (CID 169071962) is 1-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-2-phenylbenzimidazole.
What is the SMILES notation for 1-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-2-phenylbenzimidazole?
The canonical SMILES for 1-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-2-phenylbenzimidazole is [2H]c1c([2H])c([2H])c(-c2ccc(-c3c4ccccc4c(-n4c(-c5ccccc5)nc5ccccc54)c4ccccc34)cc2)c([2H])c1[2H].
What is the InChIKey of 1-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-2-phenylbenzimidazole?
The InChIKey is NCIDECBALVIOOF-CULCNESPSA-N. The full InChI is InChI=1S/C39H26N2/c1-3-13-27(14-4-1)28-23-25-29(26-24-28)37-31-17-7-9-19-33(31)38(34-20-10-8-18-32(34)37)41-36-22-12-11-21-35(36)40-39(41)30-15-5-2-6-16-30/h1-26H/i1D,3D,4D,13D,14D.
What are the key properties of 1-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-2-phenylbenzimidazole?
1-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-2-phenylbenzimidazole has a molecular weight of 527.68 g/mol, XLogP of 10.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-2-phenylbenzimidazole is sourced from PubChem (CID 169071962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).