2-[2-phenanthren-9-yl-6-(4-phenylphenyl)pyrimidin-4-yl]-1-phenylbenzimidazole

C43H28N4 — CID 167156845

IUPAC2-[2-phenanthren-9-yl-6-(4-phenylphenyl)pyrimidin-4-yl]-1-phenylbenzimidazole
SMILESc1ccc(-c2ccc(-c3cc(-c4nc5ccccc5n4-c4ccccc4)nc(-c4cc5ccccc5c5ccccc45)n3)cc2)cc1
InChIInChI=1S/C43H28N4/c1-3-13-29(14-4-1)30-23-25-31(26-24-30)39-28-40(43-46-38-21-11-12-22-41(38)47(43)33-16-5-2-6-17-33)45-42(44-39)37-27-32-15-7-8-18-34(32)35-19-9-10-20-36(35)37/h1-28H
InChIKeyVEDXKZPMMNUVGB-UHFFFAOYSA-N
MW600.73 g/mol
LogP10.79
Rot. Bonds5

About 2-[2-phenanthren-9-yl-6-(4-phenylphenyl)pyrimidin-4-yl]-1-phenylbenzimidazole

2-[2-phenanthren-9-yl-6-(4-phenylphenyl)pyrimidin-4-yl]-1-phenylbenzimidazole (PubChem CID 167156845) has the molecular formula C43H28N4 and a molecular weight of 600.73 g/mol. Its IUPAC name is 2-[2-phenanthren-9-yl-6-(4-phenylphenyl)pyrimidin-4-yl]-1-phenylbenzimidazole.

Molecular Properties

Compound Name2-[2-phenanthren-9-yl-6-(4-phenylphenyl)pyrimidin-4-yl]-1-phenylbenzimidazole
PubChem CID167156845
Molecular FormulaC43H28N4
Molecular Weight600.73 g/mol
Exact Mass600.23
IUPAC Name2-[2-phenanthren-9-yl-6-(4-phenylphenyl)pyrimidin-4-yl]-1-phenylbenzimidazole
SMILESc1ccc(-c2ccc(-c3cc(-c4nc5ccccc5n4-c4ccccc4)nc(-c4cc5ccccc5c5ccccc45)n3)cc2)cc1
InChIInChI=1S/C43H28N4/c1-3-13-29(14-4-1)30-23-25-31(26-24-30)39-28-40(43-46-38-21-11-12-22-41(38)47(43)33-16-5-2-6-17-33)45-42(44-39)37-27-32-15-7-8-18-34(32)35-19-9-10-20-36(35)37/h1-28H
InChIKeyVEDXKZPMMNUVGB-UHFFFAOYSA-N
XLogP10.79
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.73
LogP ≤ 510.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4,6-dinaphthalen-2-ylpyrimidin-2-yl)phenyl]-2-naphthalen-2-ylbenzimidazole;1-[4-[4,6-di(phenanthren-9-yl)pyrimidin-2-yl]phenyl]-2-naphthalen-2-ylbenzimidazole;1-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-naphthalen-2-ylbenzimidazole
CID 159325924
2-(4-deuteriophenyl)-1-[4-(4,6-dinaphthalen-2-yl-2-pyridinyl)phenyl]benzimidazole;2-(4-deuteriophenyl)-1-[4-(4,6-diphenyl-2-pyridinyl)phenyl]benzimidazole;1-[4-[4,6-di(phenanthren-9-yl)-1,3,5-triazin-2-yl]phenyl]-2-(4-methylphenyl)benzimidazole
CID 157091418
2-[3,5-bis(4-naphthalen-1-yl-6-phenylpyrimidin-2-yl)phenyl]-1-phenylbenzimidazole
CID 71104991
4-[4-(1-phenylbenzimidazol-2-yl)phenyl]-2,6-bis(4-phenylphenyl)benzo[h]quinoline
CID 70958726
9-[3-phenanthren-9-yl-5-(1-phenylbenzimidazol-2-yl)phenyl]-2-phenylcarbazole
CID 139500378
2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-1-phenylbenzimidazole
CID 129099562
14-[4-[4-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]phenyl]-9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
CID 129122212
1-phenyl-2-[9-[4-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-4-yl]benzimidazole
CID 147237634
2-[4-[3-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-1-phenylbenzimidazole;2-[4-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-1-phenylbenzimidazole;1-phenyl-2-[4-[3-[4-phenyl-6-[3-(4-phenylphenyl)phenyl]pyrimidin-2-yl]phenyl]phenyl]benzimidazole;1-phenyl-2-[4-[3-[4-phenyl-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]phenyl]benzimidazole
CID 161378320
2-ethyl-1-[3-phenanthren-9-yl-5-[4-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]benzimidazole
CID 176622597
1-phenyl-2-[2-pyren-1-yl-6-(3-pyridin-4-ylphenyl)pyrimidin-4-yl]benzimidazole
CID 58479978
2-[4-[4-(19-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 167412067

Frequently Asked Questions

What is the IUPAC name of 2-[2-phenanthren-9-yl-6-(4-phenylphenyl)pyrimidin-4-yl]-1-phenylbenzimidazole?
The IUPAC name of 2-[2-phenanthren-9-yl-6-(4-phenylphenyl)pyrimidin-4-yl]-1-phenylbenzimidazole (CID 167156845) is 2-[2-phenanthren-9-yl-6-(4-phenylphenyl)pyrimidin-4-yl]-1-phenylbenzimidazole.
What is the SMILES notation for 2-[2-phenanthren-9-yl-6-(4-phenylphenyl)pyrimidin-4-yl]-1-phenylbenzimidazole?
The canonical SMILES for 2-[2-phenanthren-9-yl-6-(4-phenylphenyl)pyrimidin-4-yl]-1-phenylbenzimidazole is c1ccc(-c2ccc(-c3cc(-c4nc5ccccc5n4-c4ccccc4)nc(-c4cc5ccccc5c5ccccc45)n3)cc2)cc1.
What is the InChIKey of 2-[2-phenanthren-9-yl-6-(4-phenylphenyl)pyrimidin-4-yl]-1-phenylbenzimidazole?
The InChIKey is VEDXKZPMMNUVGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H28N4/c1-3-13-29(14-4-1)30-23-25-31(26-24-30)39-28-40(43-46-38-21-11-12-22-41(38)47(43)33-16-5-2-6-17-33)45-42(44-39)37-27-32-15-7-8-18-34(32)35-19-9-10-20-36(35)37/h1-28H.
What are the key properties of 2-[2-phenanthren-9-yl-6-(4-phenylphenyl)pyrimidin-4-yl]-1-phenylbenzimidazole?
2-[2-phenanthren-9-yl-6-(4-phenylphenyl)pyrimidin-4-yl]-1-phenylbenzimidazole has a molecular weight of 600.73 g/mol, XLogP of 10.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-phenanthren-9-yl-6-(4-phenylphenyl)pyrimidin-4-yl]-1-phenylbenzimidazole is sourced from PubChem (CID 167156845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).