1-[3-(4,6-diphenylpyrimidin-2-yl)-5-phenanthren-9-ylphenyl]-2-ethylbenzimidazole

C45H32N4 — CID 176622561

IUPAC1-[3-(4,6-diphenylpyrimidin-2-yl)-5-phenanthren-9-ylphenyl]-2-ethylbenzimidazole
SMILESCCc1nc2ccccc2n1-c1cc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc(-c2cc3ccccc3c3ccccc23)c1
InChIInChI=1S/C45H32N4/c1-2-44-46-40-23-13-14-24-43(40)49(44)35-26-33(39-28-32-19-9-10-20-36(32)37-21-11-12-22-38(37)39)25-34(27-35)45-47-41(30-15-5-3-6-16-30)29-42(48-45)31-17-7-4-8-18-31/h3-29H,2H2,1H3
InChIKeyJKCGFYXXWJCVIL-UHFFFAOYSA-N
MW628.78 g/mol
LogP11.35
Rot. Bonds6

About 1-[3-(4,6-diphenylpyrimidin-2-yl)-5-phenanthren-9-ylphenyl]-2-ethylbenzimidazole

1-[3-(4,6-diphenylpyrimidin-2-yl)-5-phenanthren-9-ylphenyl]-2-ethylbenzimidazole (PubChem CID 176622561) has the molecular formula C45H32N4 and a molecular weight of 628.78 g/mol. Its IUPAC name is 1-[3-(4,6-diphenylpyrimidin-2-yl)-5-phenanthren-9-ylphenyl]-2-ethylbenzimidazole.

Molecular Properties

Compound Name1-[3-(4,6-diphenylpyrimidin-2-yl)-5-phenanthren-9-ylphenyl]-2-ethylbenzimidazole
PubChem CID176622561
Molecular FormulaC45H32N4
Molecular Weight628.78 g/mol
Exact Mass628.26
IUPAC Name1-[3-(4,6-diphenylpyrimidin-2-yl)-5-phenanthren-9-ylphenyl]-2-ethylbenzimidazole
SMILESCCc1nc2ccccc2n1-c1cc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc(-c2cc3ccccc3c3ccccc23)c1
InChIInChI=1S/C45H32N4/c1-2-44-46-40-23-13-14-24-43(40)49(44)35-26-33(39-28-32-19-9-10-20-36(32)37-21-11-12-22-38(37)39)25-34(27-35)45-47-41(30-15-5-3-6-16-30)29-42(48-45)31-17-7-4-8-18-31/h3-29H,2H2,1H3
InChIKeyJKCGFYXXWJCVIL-UHFFFAOYSA-N
XLogP11.35
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.78
LogP ≤ 511.35
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

2-ethyl-1-[3-phenanthren-9-yl-5-[4-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]benzimidazole
CID 176622597
2-ethyl-1-[3-phenanthren-9-yl-5-[4-(2-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]benzimidazole
CID 176622558
1-[3-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]-5-phenanthren-9-ylphenyl]-2-ethylbenzimidazole
CID 176622448
1-[3-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-2-pyridinyl]-5-phenanthren-9-ylphenyl]-2-ethylbenzimidazole
CID 176622604
9-[3-phenanthren-9-yl-5-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-2-phenylcarbazole
CID 139500561
9-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenanthren-9-ylphenyl]-2-phenylcarbazole
CID 139500861
9-[3-carbazol-9-yl-5-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]carbazole;2-ethyl-1-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]benzimidazole;9-naphthalen-1-yl-10-naphthalen-2-ylanthracene
CID 159819873
1-[3-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-2-ethyl-5-[3-[2-[2-[2-phenanthren-9-yl-4-[4-phenyl-6-(2-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-6-phenylpyrimidin-4-yl]phenyl]benzimidazole
CID 174268459
2-[2-phenanthren-9-yl-6-(4-phenylphenyl)pyrimidin-4-yl]-1-phenylbenzimidazole
CID 167156845
9-[3-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-phenanthren-9-ylphenyl]carbazole
CID 139500830
4-[3,5-di(phenanthren-9-yl)phenyl]-2,6-diphenylpyrimidine
CID 89416703
9-[3-carbazol-9-yl-5-[2-phenyl-6-(2-phenylphenyl)pyrimidin-4-yl]phenyl]carbazole;9-[3-carbazol-9-yl-5-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]carbazole;2-ethyl-1-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]benzimidazole
CID 163491077

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4,6-diphenylpyrimidin-2-yl)-5-phenanthren-9-ylphenyl]-2-ethylbenzimidazole?
The IUPAC name of 1-[3-(4,6-diphenylpyrimidin-2-yl)-5-phenanthren-9-ylphenyl]-2-ethylbenzimidazole (CID 176622561) is 1-[3-(4,6-diphenylpyrimidin-2-yl)-5-phenanthren-9-ylphenyl]-2-ethylbenzimidazole.
What is the SMILES notation for 1-[3-(4,6-diphenylpyrimidin-2-yl)-5-phenanthren-9-ylphenyl]-2-ethylbenzimidazole?
The canonical SMILES for 1-[3-(4,6-diphenylpyrimidin-2-yl)-5-phenanthren-9-ylphenyl]-2-ethylbenzimidazole is CCc1nc2ccccc2n1-c1cc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc(-c2cc3ccccc3c3ccccc23)c1.
What is the InChIKey of 1-[3-(4,6-diphenylpyrimidin-2-yl)-5-phenanthren-9-ylphenyl]-2-ethylbenzimidazole?
The InChIKey is JKCGFYXXWJCVIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H32N4/c1-2-44-46-40-23-13-14-24-43(40)49(44)35-26-33(39-28-32-19-9-10-20-36(32)37-21-11-12-22-38(37)39)25-34(27-35)45-47-41(30-15-5-3-6-16-30)29-42(48-45)31-17-7-4-8-18-31/h3-29H,2H2,1H3.
What are the key properties of 1-[3-(4,6-diphenylpyrimidin-2-yl)-5-phenanthren-9-ylphenyl]-2-ethylbenzimidazole?
1-[3-(4,6-diphenylpyrimidin-2-yl)-5-phenanthren-9-ylphenyl]-2-ethylbenzimidazole has a molecular weight of 628.78 g/mol, XLogP of 11.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4,6-diphenylpyrimidin-2-yl)-5-phenanthren-9-ylphenyl]-2-ethylbenzimidazole is sourced from PubChem (CID 176622561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).