2-phenyl-1-(4-pyren-2-ylphenyl)benzimidazole

C35H22N2 — CID 90362549

IUPAC2-phenyl-1-(4-pyren-2-ylphenyl)benzimidazole
SMILESc1ccc(-c2nc3ccccc3n2-c2ccc(-c3cc4ccc5cccc6ccc(c3)c4c56)cc2)cc1
InChIInChI=1S/C35H22N2/c1-2-7-26(8-3-1)35-36-31-11-4-5-12-32(31)37(35)30-19-17-23(18-20-30)29-21-27-15-13-24-9-6-10-25-14-16-28(22-29)34(27)33(24)25/h1-22H
InChIKeyMCCKBPQWOUXTKN-UHFFFAOYSA-N
MW470.58 g/mol
LogP9.26
Rot. Bonds3

About 2-phenyl-1-(4-pyren-2-ylphenyl)benzimidazole

2-phenyl-1-(4-pyren-2-ylphenyl)benzimidazole (PubChem CID 90362549) has the molecular formula C35H22N2 and a molecular weight of 470.58 g/mol. Its IUPAC name is 2-phenyl-1-(4-pyren-2-ylphenyl)benzimidazole.

Molecular Properties

Compound Name2-phenyl-1-(4-pyren-2-ylphenyl)benzimidazole
PubChem CID90362549
Molecular FormulaC35H22N2
Molecular Weight470.58 g/mol
Exact Mass470.18
IUPAC Name2-phenyl-1-(4-pyren-2-ylphenyl)benzimidazole
SMILESc1ccc(-c2nc3ccccc3n2-c2ccc(-c3cc4ccc5cccc6ccc(c3)c4c56)cc2)cc1
InChIInChI=1S/C35H22N2/c1-2-7-26(8-3-1)35-36-31-11-4-5-12-32(31)37(35)30-19-17-23(18-20-30)29-21-27-15-13-24-9-6-10-25-14-16-28(22-29)34(27)33(24)25/h1-22H
InChIKeyMCCKBPQWOUXTKN-UHFFFAOYSA-N
XLogP9.26
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.58
LogP ≤ 59.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-phenyl-1-[4-[7-[4-(2-phenylbenzimidazol-1-yl)phenyl]pyren-2-yl]phenyl]benzimidazole
CID 90362628
1-[4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]-2-phenylbenzimidazole
CID 167410373
1-[4-[4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]phenyl]-2-phenylbenzimidazole
CID 167411818
2-[4-[4-(16-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaenyl)phenyl]phenyl]-1-phenylbenzimidazole
CID 167411712
4-phenyl-N-[4-(2-phenylbenzimidazol-1-yl)phenyl]-N-(4-phenylphenyl)aniline
CID 154031427
1-naphthalen-2-yl-2-phenylbenzimidazole
CID 134454984
2-[4-(5-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)phenyl]-1-phenylbenzimidazole
CID 167410699
1-phenyl-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzimidazole
CID 18629889
1-[4-(5,8-dinaphthalen-2-ylanthracen-2-yl)phenyl]-2-phenylbenzimidazole
CID 177291197
1-[4-[4-(5-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)naphthalen-1-yl]phenyl]-2-phenylbenzimidazole
CID 167411018
1-[4-(10-phenylanthracen-9-yl)phenyl]-2-(4-pyren-1-ylphenyl)benzimidazole
CID 59010610
1-[4-[4,6-bis[4-(2-phenylbenzimidazol-1-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-2-phenylbenzimidazole
CID 152919581

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-1-(4-pyren-2-ylphenyl)benzimidazole?
The IUPAC name of 2-phenyl-1-(4-pyren-2-ylphenyl)benzimidazole (CID 90362549) is 2-phenyl-1-(4-pyren-2-ylphenyl)benzimidazole.
What is the SMILES notation for 2-phenyl-1-(4-pyren-2-ylphenyl)benzimidazole?
The canonical SMILES for 2-phenyl-1-(4-pyren-2-ylphenyl)benzimidazole is c1ccc(-c2nc3ccccc3n2-c2ccc(-c3cc4ccc5cccc6ccc(c3)c4c56)cc2)cc1.
What is the InChIKey of 2-phenyl-1-(4-pyren-2-ylphenyl)benzimidazole?
The InChIKey is MCCKBPQWOUXTKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H22N2/c1-2-7-26(8-3-1)35-36-31-11-4-5-12-32(31)37(35)30-19-17-23(18-20-30)29-21-27-15-13-24-9-6-10-25-14-16-28(22-29)34(27)33(24)25/h1-22H.
What are the key properties of 2-phenyl-1-(4-pyren-2-ylphenyl)benzimidazole?
2-phenyl-1-(4-pyren-2-ylphenyl)benzimidazole has a molecular weight of 470.58 g/mol, XLogP of 9.26, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-1-(4-pyren-2-ylphenyl)benzimidazole is sourced from PubChem (CID 90362549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).