2-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-1-phenyl-3a,7a-dihydrobenzimidazole

C35H26N4 — CID 145202397

IUPAC2-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-1-phenyl-3a,7a-dihydrobenzimidazole
SMILESC1=CC2N=C(c3cccc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)c3)N(c3ccccc3)C2C=C1
InChIInChI=1S/C35H26N4/c1-4-13-25(14-5-1)31-24-32(26-15-6-2-7-16-26)37-34(36-31)27-17-12-18-28(23-27)35-38-30-21-10-11-22-33(30)39(35)29-19-8-3-9-20-29/h1-24,30,33H
InChIKeyFOMWMXHSNPTQCK-UHFFFAOYSA-N
MW502.62 g/mol
LogP7.61
Rot. Bonds5

About 2-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-1-phenyl-3a,7a-dihydrobenzimidazole

2-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-1-phenyl-3a,7a-dihydrobenzimidazole (PubChem CID 145202397) has the molecular formula C35H26N4 and a molecular weight of 502.62 g/mol. Its IUPAC name is 2-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-1-phenyl-3a,7a-dihydrobenzimidazole.

Molecular Properties

Compound Name2-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-1-phenyl-3a,7a-dihydrobenzimidazole
PubChem CID145202397
Molecular FormulaC35H26N4
Molecular Weight502.62 g/mol
Exact Mass502.22
IUPAC Name2-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-1-phenyl-3a,7a-dihydrobenzimidazole
SMILESC1=CC2N=C(c3cccc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)c3)N(c3ccccc3)C2C=C1
InChIInChI=1S/C35H26N4/c1-4-13-25(14-5-1)31-24-32(26-15-6-2-7-16-26)37-34(36-31)27-17-12-18-28(23-27)35-38-30-21-10-11-22-33(30)39(35)29-19-8-3-9-20-29/h1-24,30,33H
InChIKeyFOMWMXHSNPTQCK-UHFFFAOYSA-N
XLogP7.61
TPSA41.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.62
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(9,10-diphenylanthracen-2-yl)phenyl]-1-phenyl-3a,7a-dihydrobenzimidazole
CID 145390952
2-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-4,6-diphenylpyrimidine
CID 141329081
6-[3-(3,5-diphenylphenyl)phenyl]-4a,11a-dihydrobenzimidazolo[1,2-a]benzimidazole
CID 121336184
4-[8-[4-(2-phenyl-3a,7a-dihydrobenzimidazol-1-yl)phenyl]dibenzofuran-1-yl]benzonitrile
CID 152933845
2,4-bis(3-phenylphenyl)-6-[3-[3-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine
CID 154614371
2-(6-phenylnaphthalen-2-yl)-4-[3-(6-phenylnaphthalen-2-yl)phenyl]-6-(4-phenylphenyl)pyrimidine
CID 170219577
2-[3-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]-4-phenyl-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 165105131
2-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-phenyl-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 163457893
2,4-diphenyl-6-[3-[4-[2-phenyl-6-[4-(3-phenylphenyl)phenyl]pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine;2,4-diphenyl-6-[3-[4-[2-phenyl-6-[4-(4-phenylphenyl)phenyl]pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine;2,4-diphenyl-6-[3-[4-[6-phenyl-2-[3-(4-phenylphenyl)phenyl]pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine;2-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-phenyl-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazine;2-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 163428819
2,4-diphenyl-6-[3-[3-[6-phenyl-2-[3-(3-phenylphenyl)phenyl]pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine
CID 154613882
2-[3-[3-[3-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 167381341
2-[3-[2-[2-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]phenyl]phenyl]-4,6-diphenylpyrimidine
CID 167216324

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-1-phenyl-3a,7a-dihydrobenzimidazole?
The IUPAC name of 2-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-1-phenyl-3a,7a-dihydrobenzimidazole (CID 145202397) is 2-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-1-phenyl-3a,7a-dihydrobenzimidazole.
What is the SMILES notation for 2-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-1-phenyl-3a,7a-dihydrobenzimidazole?
The canonical SMILES for 2-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-1-phenyl-3a,7a-dihydrobenzimidazole is C1=CC2N=C(c3cccc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)c3)N(c3ccccc3)C2C=C1.
What is the InChIKey of 2-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-1-phenyl-3a,7a-dihydrobenzimidazole?
The InChIKey is FOMWMXHSNPTQCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26N4/c1-4-13-25(14-5-1)31-24-32(26-15-6-2-7-16-26)37-34(36-31)27-17-12-18-28(23-27)35-38-30-21-10-11-22-33(30)39(35)29-19-8-3-9-20-29/h1-24,30,33H.
What are the key properties of 2-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-1-phenyl-3a,7a-dihydrobenzimidazole?
2-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-1-phenyl-3a,7a-dihydrobenzimidazole has a molecular weight of 502.62 g/mol, XLogP of 7.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-1-phenyl-3a,7a-dihydrobenzimidazole is sourced from PubChem (CID 145202397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).