9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2,3-diphenyl-1,2-dihydronaphtho[1,2-e]benzimidazole

C49H34N4 — CID 167045808

IUPAC9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2,3-diphenyl-1,2-dihydronaphtho[1,2-e]benzimidazole
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-c4ccc5c(ccc6ccc7c(c65)NC(c5ccccc5)N7c5ccccc5)c4)c3)n2)cc1
InChIInChI=1S/C49H34N4/c1-5-14-33(15-6-1)43-32-44(34-16-7-2-8-17-34)51-48(50-43)40-21-13-20-37(31-40)38-26-28-42-39(30-38)25-24-35-27-29-45-47(46(35)42)52-49(36-18-9-3-10-19-36)53(45)41-22-11-4-12-23-41/h1-32,49,52H
InChIKeyBCXFDJXOXXPDMD-UHFFFAOYSA-N
MW678.84 g/mol
LogP12.71
Rot. Bonds6

About 9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2,3-diphenyl-1,2-dihydronaphtho[1,2-e]benzimidazole

9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2,3-diphenyl-1,2-dihydronaphtho[1,2-e]benzimidazole (PubChem CID 167045808) has the molecular formula C49H34N4 and a molecular weight of 678.84 g/mol. Its IUPAC name is 9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2,3-diphenyl-1,2-dihydronaphtho[1,2-e]benzimidazole.

Molecular Properties

Compound Name9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2,3-diphenyl-1,2-dihydronaphtho[1,2-e]benzimidazole
PubChem CID167045808
Molecular FormulaC49H34N4
Molecular Weight678.84 g/mol
Exact Mass678.28
IUPAC Name9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2,3-diphenyl-1,2-dihydronaphtho[1,2-e]benzimidazole
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-c4ccc5c(ccc6ccc7c(c65)NC(c5ccccc5)N7c5ccccc5)c4)c3)n2)cc1
InChIInChI=1S/C49H34N4/c1-5-14-33(15-6-1)43-32-44(34-16-7-2-8-17-34)51-48(50-43)40-21-13-20-37(31-40)38-26-28-42-39(30-38)25-24-35-27-29-45-47(46(35)42)52-49(36-18-9-3-10-19-36)53(45)41-22-11-4-12-23-41/h1-32,49,52H
InChIKeyBCXFDJXOXXPDMD-UHFFFAOYSA-N
XLogP12.71
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.84
LogP ≤ 512.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,3-diphenyl-9-[6-phenyl-4-(4-phenylphenyl)-1,2,3,4-tetrahydropyrimidin-2-yl]-1,2-dihydronaphtho[1,2-e]benzimidazole
CID 126614462
2-phenyl-9-[4-phenyl-6-(9-phenylcarbazol-2-yl)pyrimidin-2-yl]-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole
CID 145261293
2-cyclohexa-1,5-dien-1-yl-9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-1,2-dihydronaphtho[1,2-e][1,3]benzoxazole
CID 167045792
8-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-diphenylbenzo[f]quinoline
CID 166568855
2-(6-phenylnaphthalen-2-yl)-4-[3-(6-phenylnaphthalen-2-yl)phenyl]-6-(4-phenylphenyl)pyrimidine
CID 170219577
8-[3-[4-(3,5-diphenylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-1,3-diphenylbenzo[f]quinoline
CID 166568851
9-(4-dibenzothiophen-4-yl-6-phenylpyrimidin-2-yl)-2-phenyl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole
CID 134365389
9-(4-naphtho[2,3-b][1]benzothiol-3-yl-6-phenylpyrimidin-2-yl)-2-phenyl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole
CID 126614362
8-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-1,3-diphenylbenzo[f]quinoline
CID 166568890
2-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-4,6-diphenylpyrimidine
CID 141329081
10-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2,3-diphenylnaphtho[1,2-e]benzimidazole
CID 138746198
2-[3-[7-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 121338958

Frequently Asked Questions

What is the IUPAC name of 9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2,3-diphenyl-1,2-dihydronaphtho[1,2-e]benzimidazole?
The IUPAC name of 9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2,3-diphenyl-1,2-dihydronaphtho[1,2-e]benzimidazole (CID 167045808) is 9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2,3-diphenyl-1,2-dihydronaphtho[1,2-e]benzimidazole.
What is the SMILES notation for 9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2,3-diphenyl-1,2-dihydronaphtho[1,2-e]benzimidazole?
The canonical SMILES for 9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2,3-diphenyl-1,2-dihydronaphtho[1,2-e]benzimidazole is c1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-c4ccc5c(ccc6ccc7c(c65)NC(c5ccccc5)N7c5ccccc5)c4)c3)n2)cc1.
What is the InChIKey of 9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2,3-diphenyl-1,2-dihydronaphtho[1,2-e]benzimidazole?
The InChIKey is BCXFDJXOXXPDMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H34N4/c1-5-14-33(15-6-1)43-32-44(34-16-7-2-8-17-34)51-48(50-43)40-21-13-20-37(31-40)38-26-28-42-39(30-38)25-24-35-27-29-45-47(46(35)42)52-49(36-18-9-3-10-19-36)53(45)41-22-11-4-12-23-41/h1-32,49,52H.
What are the key properties of 9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2,3-diphenyl-1,2-dihydronaphtho[1,2-e]benzimidazole?
9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2,3-diphenyl-1,2-dihydronaphtho[1,2-e]benzimidazole has a molecular weight of 678.84 g/mol, XLogP of 12.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2,3-diphenyl-1,2-dihydronaphtho[1,2-e]benzimidazole is sourced from PubChem (CID 167045808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).