1-phenyl-2-[2-pyren-1-yl-6-(3-pyridin-4-ylphenyl)pyrimidin-4-yl]benzimidazole

C44H27N5 — CID 58479978

IUPAC1-phenyl-2-[2-pyren-1-yl-6-(3-pyridin-4-ylphenyl)pyrimidin-4-yl]benzimidazole
SMILESc1ccc(-n2c(-c3cc(-c4cccc(-c5ccncc5)c4)nc(-c4ccc5ccc6cccc7ccc4c5c67)n3)nc3ccccc32)cc1
InChIInChI=1S/C44H27N5/c1-2-12-34(13-3-1)49-40-15-5-4-14-37(40)48-44(49)39-27-38(33-11-7-10-32(26-33)28-22-24-45-25-23-28)46-43(47-39)36-21-19-31-17-16-29-8-6-9-30-18-20-35(36)42(31)41(29)30/h1-27H
InChIKeyXEDQPLHUYOLRGD-UHFFFAOYSA-N
MW625.74 g/mol
LogP10.78
Rot. Bonds5

About 1-phenyl-2-[2-pyren-1-yl-6-(3-pyridin-4-ylphenyl)pyrimidin-4-yl]benzimidazole

1-phenyl-2-[2-pyren-1-yl-6-(3-pyridin-4-ylphenyl)pyrimidin-4-yl]benzimidazole (PubChem CID 58479978) has the molecular formula C44H27N5 and a molecular weight of 625.74 g/mol. Its IUPAC name is 1-phenyl-2-[2-pyren-1-yl-6-(3-pyridin-4-ylphenyl)pyrimidin-4-yl]benzimidazole.

Molecular Properties

Compound Name1-phenyl-2-[2-pyren-1-yl-6-(3-pyridin-4-ylphenyl)pyrimidin-4-yl]benzimidazole
PubChem CID58479978
Molecular FormulaC44H27N5
Molecular Weight625.74 g/mol
Exact Mass625.23
IUPAC Name1-phenyl-2-[2-pyren-1-yl-6-(3-pyridin-4-ylphenyl)pyrimidin-4-yl]benzimidazole
SMILESc1ccc(-n2c(-c3cc(-c4cccc(-c5ccncc5)c4)nc(-c4ccc5ccc6cccc7ccc4c5c67)n3)nc3ccccc32)cc1
InChIInChI=1S/C44H27N5/c1-2-12-34(13-3-1)49-40-15-5-4-14-37(40)48-44(49)39-27-38(33-11-7-10-32(26-33)28-22-24-45-25-23-28)46-43(47-39)36-21-19-31-17-16-29-8-6-9-30-18-20-35(36)42(31)41(29)30/h1-27H
InChIKeyXEDQPLHUYOLRGD-UHFFFAOYSA-N
XLogP10.78
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.74
LogP ≤ 510.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[10-[3-(1,3-benzothiazol-2-yl)-5-(1,10-phenanthrolin-5-yl)phenyl]anthracen-9-yl]-1,3-benzoxazole;2-[3-naphthalen-1-yl-5-[10-(1-phenylbenzimidazol-2-yl)anthracen-9-yl]phenyl]-1,3-benzoxazole;1-phenyl-2-[2-pyren-1-yl-6-(3-pyridin-4-ylphenyl)pyrimidin-4-yl]benzimidazole
CID 157499048
2-[2-phenanthren-9-yl-6-(4-phenylphenyl)pyrimidin-4-yl]-1-phenylbenzimidazole
CID 167156845
4-(4-phenylphenyl)-6-(4-pyren-1-ylphenyl)-2-(4-pyridin-4-ylphenyl)pyrimidine
CID 130264041
2-phenyl-4-(4-pyren-1-ylphenyl)-6-(4-pyridin-4-ylphenyl)pyrimidine
CID 130263646
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
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
1-phenyl-2-[9-[4-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-4-yl]benzimidazole
CID 147237634
2-(2-methylphenyl)-4-pyren-1-yl-6-(4-pyridin-4-ylphenyl)pyrimidine
CID 130264805
1-[4-(10-phenylanthracen-9-yl)phenyl]-2-(4-pyren-1-ylphenyl)benzimidazole
CID 59010610
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)naphthalen-1-yl]-1-phenylbenzimidazole
CID 167411559
2-naphthalen-1-yl-4-[6-[4-naphthalen-1-yl-6-(3-pyridin-4-ylphenyl)-1,3,5-triazin-2-yl]pyren-1-yl]-6-(3-pyridin-4-ylphenyl)-1,3,5-triazine
CID 146230593
2-[4-(19-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaenyl)naphthalen-1-yl]-1-phenylbenzimidazole
CID 167412753

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-[2-pyren-1-yl-6-(3-pyridin-4-ylphenyl)pyrimidin-4-yl]benzimidazole?
The IUPAC name of 1-phenyl-2-[2-pyren-1-yl-6-(3-pyridin-4-ylphenyl)pyrimidin-4-yl]benzimidazole (CID 58479978) is 1-phenyl-2-[2-pyren-1-yl-6-(3-pyridin-4-ylphenyl)pyrimidin-4-yl]benzimidazole.
What is the SMILES notation for 1-phenyl-2-[2-pyren-1-yl-6-(3-pyridin-4-ylphenyl)pyrimidin-4-yl]benzimidazole?
The canonical SMILES for 1-phenyl-2-[2-pyren-1-yl-6-(3-pyridin-4-ylphenyl)pyrimidin-4-yl]benzimidazole is c1ccc(-n2c(-c3cc(-c4cccc(-c5ccncc5)c4)nc(-c4ccc5ccc6cccc7ccc4c5c67)n3)nc3ccccc32)cc1.
What is the InChIKey of 1-phenyl-2-[2-pyren-1-yl-6-(3-pyridin-4-ylphenyl)pyrimidin-4-yl]benzimidazole?
The InChIKey is XEDQPLHUYOLRGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27N5/c1-2-12-34(13-3-1)49-40-15-5-4-14-37(40)48-44(49)39-27-38(33-11-7-10-32(26-33)28-22-24-45-25-23-28)46-43(47-39)36-21-19-31-17-16-29-8-6-9-30-18-20-35(36)42(31)41(29)30/h1-27H.
What are the key properties of 1-phenyl-2-[2-pyren-1-yl-6-(3-pyridin-4-ylphenyl)pyrimidin-4-yl]benzimidazole?
1-phenyl-2-[2-pyren-1-yl-6-(3-pyridin-4-ylphenyl)pyrimidin-4-yl]benzimidazole has a molecular weight of 625.74 g/mol, XLogP of 10.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-[2-pyren-1-yl-6-(3-pyridin-4-ylphenyl)pyrimidin-4-yl]benzimidazole is sourced from PubChem (CID 58479978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).