1,3-dimethyl-5-[4-[2-(9-methyl-9-phenylfluoren-2-yl)-6-phenylpyrimidin-4-yl]phenyl]benzimidazol-2-one

C45H34N4O — CID 172507770

IUPAC1,3-dimethyl-5-[4-[2-(9-methyl-9-phenylfluoren-2-yl)-6-phenylpyrimidin-4-yl]phenyl]benzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(-c3ccc(-c4cc(-c5ccccc5)nc(-c5ccc6c(c5)C(C)(c5ccccc5)c5ccccc5-6)n4)cc3)ccc21
InChIInChI=1S/C45H34N4O/c1-45(34-14-8-5-9-15-34)37-17-11-10-16-35(37)36-24-22-33(26-38(36)45)43-46-39(30-12-6-4-7-13-30)28-40(47-43)31-20-18-29(19-21-31)32-23-25-41-42(27-32)49(3)44(50)48(41)2/h4-28H,1-3H3
InChIKeyXPWZMWSVCOBZBL-UHFFFAOYSA-N
MW646.79 g/mol
LogP9.67
Rot. Bonds5

About 1,3-dimethyl-5-[4-[2-(9-methyl-9-phenylfluoren-2-yl)-6-phenylpyrimidin-4-yl]phenyl]benzimidazol-2-one

1,3-dimethyl-5-[4-[2-(9-methyl-9-phenylfluoren-2-yl)-6-phenylpyrimidin-4-yl]phenyl]benzimidazol-2-one (PubChem CID 172507770) has the molecular formula C45H34N4O and a molecular weight of 646.79 g/mol. Its IUPAC name is 1,3-dimethyl-5-[4-[2-(9-methyl-9-phenylfluoren-2-yl)-6-phenylpyrimidin-4-yl]phenyl]benzimidazol-2-one.

Molecular Properties

Compound Name1,3-dimethyl-5-[4-[2-(9-methyl-9-phenylfluoren-2-yl)-6-phenylpyrimidin-4-yl]phenyl]benzimidazol-2-one
PubChem CID172507770
Molecular FormulaC45H34N4O
Molecular Weight646.79 g/mol
Exact Mass646.27
IUPAC Name1,3-dimethyl-5-[4-[2-(9-methyl-9-phenylfluoren-2-yl)-6-phenylpyrimidin-4-yl]phenyl]benzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(-c3ccc(-c4cc(-c5ccccc5)nc(-c5ccc6c(c5)C(C)(c5ccccc5)c5ccccc5-6)n4)cc3)ccc21
InChIInChI=1S/C45H34N4O/c1-45(34-14-8-5-9-15-34)37-17-11-10-16-35(37)36-24-22-33(26-38(36)45)43-46-39(30-12-6-4-7-13-30)28-40(47-43)31-20-18-29(19-21-31)32-23-25-41-42(27-32)49(3)44(50)48(41)2/h4-28H,1-3H3
InChIKeyXPWZMWSVCOBZBL-UHFFFAOYSA-N
XLogP9.67
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.79
LogP ≤ 59.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1,3-dimethyl-5-[4-[4-(9-methyl-9-phenylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzimidazol-2-one
CID 172507715
5-[4-[6-[4-(3,4-diphenylphenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-1,3-dimethylbenzimidazol-2-one
CID 172507719
1,3-dimethyl-5-[4-[4-[4-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]benzimidazol-2-one
CID 172507309
5-[4-[6-(9,9-dimethyl-5-phenylfluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]-1,3-dimethylbenzimidazol-2-one
CID 172507328
4-[3-[3-(9-methyl-9-phenylfluoren-2-yl)phenyl]phenyl]-2,6-diphenylpyrimidine
CID 134272146
4-[4-(9-methyl-9-phenylfluoren-2-yl)naphthalen-1-yl]-2-phenyl-6-[4-(4-phenylphenyl)phenyl]pyrimidine
CID 168778225
5-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]-1,3-dimethylbenzimidazol-2-one
CID 172507658
4-[4-[3-(9-methyl-9-phenylfluoren-2-yl)phenyl]naphthalen-1-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 168778737
5-[4-[4-[4-(2,5-diphenylphenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,3-dimethylbenzimidazol-2-one
CID 167485224
5-[3-[4-(9,9-dimethyl-5-phenylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,3-dimethylbenzimidazol-2-one
CID 172507756
5-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-1,3-dimethylbenzimidazol-2-one
CID 167485024
5-[4-[10-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]anthracen-9-yl]phenyl]-1,3-dimethylbenzimidazol-2-one
CID 172507555

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[4-[2-(9-methyl-9-phenylfluoren-2-yl)-6-phenylpyrimidin-4-yl]phenyl]benzimidazol-2-one?
The IUPAC name of 1,3-dimethyl-5-[4-[2-(9-methyl-9-phenylfluoren-2-yl)-6-phenylpyrimidin-4-yl]phenyl]benzimidazol-2-one (CID 172507770) is 1,3-dimethyl-5-[4-[2-(9-methyl-9-phenylfluoren-2-yl)-6-phenylpyrimidin-4-yl]phenyl]benzimidazol-2-one.
What is the SMILES notation for 1,3-dimethyl-5-[4-[2-(9-methyl-9-phenylfluoren-2-yl)-6-phenylpyrimidin-4-yl]phenyl]benzimidazol-2-one?
The canonical SMILES for 1,3-dimethyl-5-[4-[2-(9-methyl-9-phenylfluoren-2-yl)-6-phenylpyrimidin-4-yl]phenyl]benzimidazol-2-one is Cn1c(=O)n(C)c2cc(-c3ccc(-c4cc(-c5ccccc5)nc(-c5ccc6c(c5)C(C)(c5ccccc5)c5ccccc5-6)n4)cc3)ccc21.
What is the InChIKey of 1,3-dimethyl-5-[4-[2-(9-methyl-9-phenylfluoren-2-yl)-6-phenylpyrimidin-4-yl]phenyl]benzimidazol-2-one?
The InChIKey is XPWZMWSVCOBZBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H34N4O/c1-45(34-14-8-5-9-15-34)37-17-11-10-16-35(37)36-24-22-33(26-38(36)45)43-46-39(30-12-6-4-7-13-30)28-40(47-43)31-20-18-29(19-21-31)32-23-25-41-42(27-32)49(3)44(50)48(41)2/h4-28H,1-3H3.
What are the key properties of 1,3-dimethyl-5-[4-[2-(9-methyl-9-phenylfluoren-2-yl)-6-phenylpyrimidin-4-yl]phenyl]benzimidazol-2-one?
1,3-dimethyl-5-[4-[2-(9-methyl-9-phenylfluoren-2-yl)-6-phenylpyrimidin-4-yl]phenyl]benzimidazol-2-one has a molecular weight of 646.79 g/mol, XLogP of 9.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[4-[2-(9-methyl-9-phenylfluoren-2-yl)-6-phenylpyrimidin-4-yl]phenyl]benzimidazol-2-one is sourced from PubChem (CID 172507770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).