2-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-1-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole

C43H28N2 — CID 169071267

IUPAC2-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-1-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole
SMILES[2H]c1c([2H])c([2H])c(-n2c(-c3cccc(-c4c5ccccc5c(-c5ccc6ccccc6c5)c5ccccc45)c3)nc3ccccc32)c([2H])c1[2H]
InChIInChI=1S/C43H28N2/c1-2-17-34(18-3-1)45-40-24-11-10-23-39(40)44-43(45)33-16-12-15-31(28-33)41-35-19-6-8-21-37(35)42(38-22-9-7-20-36(38)41)32-26-25-29-13-4-5-14-30(29)27-32/h1-28H/i1D,2D,3D,17D,18D
InChIKeyHFBUZPXNXFVACY-CXPJANBSSA-N
MW577.74 g/mol
LogP11.49
Rot. Bonds4

About 2-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-1-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole

2-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-1-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole (PubChem CID 169071267) has the molecular formula C43H28N2 and a molecular weight of 577.74 g/mol. Its IUPAC name is 2-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-1-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole.

Molecular Properties

Compound Name2-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-1-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole
PubChem CID169071267
Molecular FormulaC43H28N2
Molecular Weight577.74 g/mol
Exact Mass577.26
IUPAC Name2-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-1-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole
SMILES[2H]c1c([2H])c([2H])c(-n2c(-c3cccc(-c4c5ccccc5c(-c5ccc6ccccc6c5)c5ccccc45)c3)nc3ccccc32)c([2H])c1[2H]
InChIInChI=1S/C43H28N2/c1-2-17-34(18-3-1)45-40-24-11-10-23-39(40)44-43(45)33-16-12-15-31(28-33)41-35-19-6-8-21-37(35)42(38-22-9-7-20-36(38)41)32-26-25-29-13-4-5-14-30(29)27-32/h1-28H/i1D,2D,3D,17D,18D
InChIKeyHFBUZPXNXFVACY-CXPJANBSSA-N
XLogP11.49
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.74
LogP ≤ 511.49
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

1-(2,3,4,5,6-pentadeuteriophenyl)-2-[3-[3-(2,3,4,5,6-pentadeuteriophenyl)-10-phenylanthracen-9-yl]phenyl]benzimidazole
CID 169070695
2-[3-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]phenyl]-1-phenylbenzimidazole
CID 166509976
2-[3-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]-1-phenylbenzimidazole
CID 169070976
1-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-2-(4-phenylphenyl)benzimidazole
CID 59010634
2-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]phenyl]-1-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole
CID 169070258
2-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]phenyl]-1-phenylbenzimidazole
CID 169071913
1-(2,3,4,5,6-pentadeuteriophenyl)-2-[10-(3-pyridin-3-ylphenyl)anthracen-9-yl]benzimidazole
CID 169070499
2-[3-[10-[6-(9,10-dinaphthalen-2-ylanthracen-2-yl)naphthalen-2-yl]anthracen-9-yl]phenyl]-1-phenylbenzimidazole;2-[4-[10-[6-(9,10-dinaphthalen-2-ylanthracen-2-yl)naphthalen-2-yl]anthracen-9-yl]phenyl]-1-phenylbenzimidazole;2-[6-[10-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]anthracen-9-yl]naphthalen-2-yl]-1-phenylbenzimidazole
CID 158746248
1-[2-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole
CID 169070720
1-[3-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]phenyl]-2-phenylbenzimidazole
CID 166509863
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-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole
CID 169071390

Frequently Asked Questions

What is the IUPAC name of 2-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-1-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole?
The IUPAC name of 2-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-1-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole (CID 169071267) is 2-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-1-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole.
What is the SMILES notation for 2-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-1-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole?
The canonical SMILES for 2-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-1-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole is [2H]c1c([2H])c([2H])c(-n2c(-c3cccc(-c4c5ccccc5c(-c5ccc6ccccc6c5)c5ccccc45)c3)nc3ccccc32)c([2H])c1[2H].
What is the InChIKey of 2-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-1-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole?
The InChIKey is HFBUZPXNXFVACY-CXPJANBSSA-N. The full InChI is InChI=1S/C43H28N2/c1-2-17-34(18-3-1)45-40-24-11-10-23-39(40)44-43(45)33-16-12-15-31(28-33)41-35-19-6-8-21-37(35)42(38-22-9-7-20-36(38)41)32-26-25-29-13-4-5-14-30(29)27-32/h1-28H/i1D,2D,3D,17D,18D.
What are the key properties of 2-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-1-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole?
2-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-1-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole has a molecular weight of 577.74 g/mol, XLogP of 11.49, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-1-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole is sourced from PubChem (CID 169071267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).