4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-1,3-diphenylbenzimidazol-2-one

C47H32N4O — CID 172507565

IUPAC4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-1,3-diphenylbenzimidazol-2-one
SMILESO=c1n(-c2ccccc2)c2cccc(-c3ccc(-c4ccc(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)cc4)cc3)c2n1-c1ccccc1
InChIInChI=1S/C47H32N4O/c52-47-50(39-18-9-3-10-19-39)44-23-13-22-41(45(44)51(47)40-20-11-4-12-21-40)35-28-24-33(25-29-35)34-26-30-37(31-27-34)43-32-42(36-14-5-1-6-15-36)48-46(49-43)38-16-7-2-8-17-38/h1-32H
InChIKeyXSZKVEZHDQKEIS-UHFFFAOYSA-N
MW668.80 g/mol
LogP10.91
Rot. Bonds7

About 4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-1,3-diphenylbenzimidazol-2-one

4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-1,3-diphenylbenzimidazol-2-one (PubChem CID 172507565) has the molecular formula C47H32N4O and a molecular weight of 668.80 g/mol. Its IUPAC name is 4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-1,3-diphenylbenzimidazol-2-one.

Molecular Properties

Compound Name4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-1,3-diphenylbenzimidazol-2-one
PubChem CID172507565
Molecular FormulaC47H32N4O
Molecular Weight668.80 g/mol
Exact Mass668.26
IUPAC Name4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-1,3-diphenylbenzimidazol-2-one
SMILESO=c1n(-c2ccccc2)c2cccc(-c3ccc(-c4ccc(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)cc4)cc3)c2n1-c1ccccc1
InChIInChI=1S/C47H32N4O/c52-47-50(39-18-9-3-10-19-39)44-23-13-22-41(45(44)51(47)40-20-11-4-12-21-40)35-28-24-33(25-29-35)34-26-30-37(31-27-34)43-32-42(36-14-5-1-6-15-36)48-46(49-43)38-16-7-2-8-17-38/h1-32H
InChIKeyXSZKVEZHDQKEIS-UHFFFAOYSA-N
XLogP10.91
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.80
LogP ≤ 510.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]-1,3-dimethylbenzimidazol-2-one
CID 172507596
1-[4-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-9-yl]phenyl]-9-phenylcarbazole
CID 118149305
1-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-[4-(9-phenylcarbazol-1-yl)phenyl]carbazole
CID 118149455
1-methyl-3-phenyl-5-[3-[6-(2-phenylphenyl)-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]benzimidazol-2-one
CID 167485505
4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-[4-(9-phenylcarbazol-4-yl)phenyl]carbazole
CID 121306271
1-[3-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-9-yl]phenyl]-9-phenylcarbazole
CID 118149319
5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,3-diphenylbenzimidazol-2-one
CID 172507759
4,6-bis(4-phenylphenyl)-2-[4-(2,4,5-triphenylphenyl)phenyl]pyrimidine
CID 175754260
6-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-1,3-diphenylquinazoline-2,4-dione
CID 122491742
6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-10-phenyl-[1]benzothiolo[3,2-b]indole
CID 90296120
1,3-dimethyl-4-[3-[6-(2-phenylphenyl)-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]benzimidazol-2-one
CID 172507204
9-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]-2,6-diphenylphenyl]-1,8-diphenylcarbazole
CID 169056002

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-1,3-diphenylbenzimidazol-2-one?
The IUPAC name of 4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-1,3-diphenylbenzimidazol-2-one (CID 172507565) is 4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-1,3-diphenylbenzimidazol-2-one.
What is the SMILES notation for 4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-1,3-diphenylbenzimidazol-2-one?
The canonical SMILES for 4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-1,3-diphenylbenzimidazol-2-one is O=c1n(-c2ccccc2)c2cccc(-c3ccc(-c4ccc(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)cc4)cc3)c2n1-c1ccccc1.
What is the InChIKey of 4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-1,3-diphenylbenzimidazol-2-one?
The InChIKey is XSZKVEZHDQKEIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H32N4O/c52-47-50(39-18-9-3-10-19-39)44-23-13-22-41(45(44)51(47)40-20-11-4-12-21-40)35-28-24-33(25-29-35)34-26-30-37(31-27-34)43-32-42(36-14-5-1-6-15-36)48-46(49-43)38-16-7-2-8-17-38/h1-32H.
What are the key properties of 4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-1,3-diphenylbenzimidazol-2-one?
4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-1,3-diphenylbenzimidazol-2-one has a molecular weight of 668.80 g/mol, XLogP of 10.91, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-1,3-diphenylbenzimidazol-2-one is sourced from PubChem (CID 172507565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).