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

C44H33N5O — CID 172507715

IUPAC1,3-dimethyl-5-[4-[4-(9-methyl-9-phenylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccc6c(c5)C(C)(c5ccccc5)c5ccccc5-6)n4)cc3)ccc21
InChIInChI=1S/C44H33N5O/c1-44(33-14-8-5-9-15-33)36-17-11-10-16-34(36)35-24-22-32(26-37(35)44)42-46-40(29-12-6-4-7-13-29)45-41(47-42)30-20-18-28(19-21-30)31-23-25-38-39(27-31)49(3)43(50)48(38)2/h4-27H,1-3H3
InChIKeyWWLAGDWRISIQPQ-UHFFFAOYSA-N
MW647.78 g/mol
LogP9.06
Rot. Bonds5

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

1,3-dimethyl-5-[4-[4-(9-methyl-9-phenylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzimidazol-2-one (PubChem CID 172507715) has the molecular formula C44H33N5O and a molecular weight of 647.78 g/mol. Its IUPAC name is 1,3-dimethyl-5-[4-[4-(9-methyl-9-phenylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzimidazol-2-one.

Molecular Properties

Compound Name1,3-dimethyl-5-[4-[4-(9-methyl-9-phenylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzimidazol-2-one
PubChem CID172507715
Molecular FormulaC44H33N5O
Molecular Weight647.78 g/mol
Exact Mass647.27
IUPAC Name1,3-dimethyl-5-[4-[4-(9-methyl-9-phenylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccc6c(c5)C(C)(c5ccccc5)c5ccccc5-6)n4)cc3)ccc21
InChIInChI=1S/C44H33N5O/c1-44(33-14-8-5-9-15-33)36-17-11-10-16-34(36)35-24-22-32(26-37(35)44)42-46-40(29-12-6-4-7-13-29)45-41(47-42)30-20-18-28(19-21-30)31-23-25-38-39(27-31)49(3)43(50)48(38)2/h4-27H,1-3H3
InChIKeyWWLAGDWRISIQPQ-UHFFFAOYSA-N
XLogP9.06
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.78
LogP ≤ 59.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1,3-dimethyl-5-[4-[2-(9-methyl-9-phenylfluoren-2-yl)-6-phenylpyrimidin-4-yl]phenyl]benzimidazol-2-one
CID 172507770
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
1,3-dimethyl-5-[4-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]benzimidazol-2-one
CID 172507342
1,3-dimethyl-5-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzimidazol-2-one
CID 172507275
5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3-dimethylbenzimidazol-2-one
CID 172507247
5-[4-[6-[4-(3,4-diphenylphenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-1,3-dimethylbenzimidazol-2-one
CID 172507719
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
1,3-dimethyl-5-[4-[4-[4-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]benzimidazol-2-one
CID 172507309
4-[4-[4-(9-methyl-9-phenylfluoren-2-yl)phenyl]naphthalen-1-yl]-2-phenyl-6-(2-phenylphenyl)pyrimidine
CID 168776832
1,3-dimethyl-5-[4-[4-phenyl-6-(4-triphenylen-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]benzimidazol-2-one
CID 172507648

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[4-[4-(9-methyl-9-phenylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzimidazol-2-one?
The IUPAC name of 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) is 1,3-dimethyl-5-[4-[4-(9-methyl-9-phenylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzimidazol-2-one.
What is the SMILES notation for 1,3-dimethyl-5-[4-[4-(9-methyl-9-phenylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzimidazol-2-one?
The canonical SMILES for 1,3-dimethyl-5-[4-[4-(9-methyl-9-phenylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzimidazol-2-one is Cn1c(=O)n(C)c2cc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccc6c(c5)C(C)(c5ccccc5)c5ccccc5-6)n4)cc3)ccc21.
What is the InChIKey of 1,3-dimethyl-5-[4-[4-(9-methyl-9-phenylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzimidazol-2-one?
The InChIKey is WWLAGDWRISIQPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H33N5O/c1-44(33-14-8-5-9-15-33)36-17-11-10-16-34(36)35-24-22-32(26-37(35)44)42-46-40(29-12-6-4-7-13-29)45-41(47-42)30-20-18-28(19-21-30)31-23-25-38-39(27-31)49(3)43(50)48(38)2/h4-27H,1-3H3.
What are the key properties of 1,3-dimethyl-5-[4-[4-(9-methyl-9-phenylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzimidazol-2-one?
1,3-dimethyl-5-[4-[4-(9-methyl-9-phenylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzimidazol-2-one has a molecular weight of 647.78 g/mol, XLogP of 9.06, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[4-[4-(9-methyl-9-phenylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzimidazol-2-one is sourced from PubChem (CID 172507715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).