1,3-dimethyl-5-[3-[2-phenyl-6-(3-phenyldibenzofuran-1-yl)pyrimidin-4-yl]phenyl]benzimidazol-2-one

C43H30N4O2 — CID 167485372

IUPAC1,3-dimethyl-5-[3-[2-phenyl-6-(3-phenyldibenzofuran-1-yl)pyrimidin-4-yl]phenyl]benzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(-c3cccc(-c4cc(-c5cc(-c6ccccc6)cc6oc7ccccc7c56)nc(-c5ccccc5)n4)c3)ccc21
InChIInChI=1S/C43H30N4O2/c1-46-37-21-20-30(24-38(37)47(2)43(46)48)29-16-11-17-31(22-29)35-26-36(45-42(44-35)28-14-7-4-8-15-28)34-23-32(27-12-5-3-6-13-27)25-40-41(34)33-18-9-10-19-39(33)49-40/h3-26H,1-2H3
InChIKeyDAVNQTXSVHTQSJ-UHFFFAOYSA-N
MW634.74 g/mol
LogP9.90
Rot. Bonds5

About 1,3-dimethyl-5-[3-[2-phenyl-6-(3-phenyldibenzofuran-1-yl)pyrimidin-4-yl]phenyl]benzimidazol-2-one

1,3-dimethyl-5-[3-[2-phenyl-6-(3-phenyldibenzofuran-1-yl)pyrimidin-4-yl]phenyl]benzimidazol-2-one (PubChem CID 167485372) has the molecular formula C43H30N4O2 and a molecular weight of 634.74 g/mol. Its IUPAC name is 1,3-dimethyl-5-[3-[2-phenyl-6-(3-phenyldibenzofuran-1-yl)pyrimidin-4-yl]phenyl]benzimidazol-2-one.

Molecular Properties

Compound Name1,3-dimethyl-5-[3-[2-phenyl-6-(3-phenyldibenzofuran-1-yl)pyrimidin-4-yl]phenyl]benzimidazol-2-one
PubChem CID167485372
Molecular FormulaC43H30N4O2
Molecular Weight634.74 g/mol
Exact Mass634.24
IUPAC Name1,3-dimethyl-5-[3-[2-phenyl-6-(3-phenyldibenzofuran-1-yl)pyrimidin-4-yl]phenyl]benzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(-c3cccc(-c4cc(-c5cc(-c6ccccc6)cc6oc7ccccc7c56)nc(-c5ccccc5)n4)c3)ccc21
InChIInChI=1S/C43H30N4O2/c1-46-37-21-20-30(24-38(37)47(2)43(46)48)29-16-11-17-31(22-29)35-26-36(45-42(44-35)28-14-7-4-8-15-28)34-23-32(27-12-5-3-6-13-27)25-40-41(34)33-18-9-10-19-39(33)49-40/h3-26H,1-2H3
InChIKeyDAVNQTXSVHTQSJ-UHFFFAOYSA-N
XLogP9.90
TPSA65.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.74
LogP ≤ 59.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[3-(6-dibenzofuran-1-yl-2-phenylpyrimidin-4-yl)phenyl]-1,3-dimethylbenzimidazol-2-one
CID 172507323
5-[3-[6-(3-dibenzofuran-2-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,3-dimethylbenzimidazol-2-one
CID 167485284
5-[3-[4-(3-dibenzofuran-3-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,3-dimethylbenzimidazol-2-one
CID 172507120
5-[3-[6-(4-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,3-dimethylbenzimidazol-2-one
CID 167485479
1,3-dimethyl-5-[3-(6-naphtho[2,3-b][1]benzofuran-2-yl-2-phenylpyrimidin-4-yl)phenyl]benzimidazol-2-one
CID 172507483
1,3-dimethyl-5-[4-[4-[4-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]benzimidazol-2-one
CID 172507309
1,3-dimethyl-5-[4-[4-(3-naphtho[2,1-b][1]benzofuran-11-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzimidazol-2-one
CID 167485227
1,3-dimethyl-5-[4-[6-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-2-phenylpyrimidin-4-yl]phenyl]benzimidazol-2-one
CID 172507623
1,3-dimethyl-5-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzimidazol-2-one
CID 172507275
1,3-dimethyl-5-[4-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]benzimidazol-2-one
CID 172507342
5-[3-(6-chrysen-2-yl-2-phenylpyrimidin-4-yl)phenyl]-1,3-dimethylbenzimidazol-2-one
CID 172507310
5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3-dimethylbenzimidazol-2-one
CID 172507247

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[3-[2-phenyl-6-(3-phenyldibenzofuran-1-yl)pyrimidin-4-yl]phenyl]benzimidazol-2-one?
The IUPAC name of 1,3-dimethyl-5-[3-[2-phenyl-6-(3-phenyldibenzofuran-1-yl)pyrimidin-4-yl]phenyl]benzimidazol-2-one (CID 167485372) is 1,3-dimethyl-5-[3-[2-phenyl-6-(3-phenyldibenzofuran-1-yl)pyrimidin-4-yl]phenyl]benzimidazol-2-one.
What is the SMILES notation for 1,3-dimethyl-5-[3-[2-phenyl-6-(3-phenyldibenzofuran-1-yl)pyrimidin-4-yl]phenyl]benzimidazol-2-one?
The canonical SMILES for 1,3-dimethyl-5-[3-[2-phenyl-6-(3-phenyldibenzofuran-1-yl)pyrimidin-4-yl]phenyl]benzimidazol-2-one is Cn1c(=O)n(C)c2cc(-c3cccc(-c4cc(-c5cc(-c6ccccc6)cc6oc7ccccc7c56)nc(-c5ccccc5)n4)c3)ccc21.
What is the InChIKey of 1,3-dimethyl-5-[3-[2-phenyl-6-(3-phenyldibenzofuran-1-yl)pyrimidin-4-yl]phenyl]benzimidazol-2-one?
The InChIKey is DAVNQTXSVHTQSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H30N4O2/c1-46-37-21-20-30(24-38(37)47(2)43(46)48)29-16-11-17-31(22-29)35-26-36(45-42(44-35)28-14-7-4-8-15-28)34-23-32(27-12-5-3-6-13-27)25-40-41(34)33-18-9-10-19-39(33)49-40/h3-26H,1-2H3.
What are the key properties of 1,3-dimethyl-5-[3-[2-phenyl-6-(3-phenyldibenzofuran-1-yl)pyrimidin-4-yl]phenyl]benzimidazol-2-one?
1,3-dimethyl-5-[3-[2-phenyl-6-(3-phenyldibenzofuran-1-yl)pyrimidin-4-yl]phenyl]benzimidazol-2-one has a molecular weight of 634.74 g/mol, XLogP of 9.90, 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-[3-[2-phenyl-6-(3-phenyldibenzofuran-1-yl)pyrimidin-4-yl]phenyl]benzimidazol-2-one is sourced from PubChem (CID 167485372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).