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

C46H31N5O2 — CID 167485227

IUPAC1,3-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
SMILESCn1c(=O)n(C)c2cc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5cccc(-c6cccc7oc8ccc9ccccc9c8c67)c5)n4)cc3)ccc21
InChIInChI=1S/C46H31N5O2/c1-50-37-24-22-32(27-38(37)51(2)46(50)52)28-18-20-31(21-19-28)44-47-43(30-11-4-3-5-12-30)48-45(49-44)34-14-8-13-33(26-34)36-16-9-17-39-42(36)41-35-15-7-6-10-29(35)23-25-40(41)53-39/h3-27H,1-2H3
InChIKeySADKOJQJDNWKGM-UHFFFAOYSA-N
MW685.79 g/mol
LogP10.45
Rot. Bonds5

About 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

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 (PubChem CID 167485227) has the molecular formula C46H31N5O2 and a molecular weight of 685.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,3-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
PubChem CID167485227
Molecular FormulaC46H31N5O2
Molecular Weight685.79 g/mol
Exact Mass685.25
IUPAC Name1,3-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
SMILESCn1c(=O)n(C)c2cc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5cccc(-c6cccc7oc8ccc9ccccc9c8c67)c5)n4)cc3)ccc21
InChIInChI=1S/C46H31N5O2/c1-50-37-24-22-32(27-38(37)51(2)46(50)52)28-18-20-31(21-19-28)44-47-43(30-11-4-3-5-12-30)48-45(49-44)34-14-8-13-33(26-34)36-16-9-17-39-42(36)41-35-15-7-6-10-29(35)23-25-40(41)53-39/h3-27H,1-2H3
InChIKeySADKOJQJDNWKGM-UHFFFAOYSA-N
XLogP10.45
TPSA78.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.79
LogP ≤ 510.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

1,3-dimethyl-5-[3-(4-phenanthren-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzimidazol-2-one
CID 172507615
1,3-dimethyl-5-[4-[4-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzimidazol-2-one
CID 172507396
5-[3-[4-(3-dibenzofuran-3-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,3-dimethylbenzimidazol-2-one
CID 172507120
1,3-dimethyl-5-[3-[4-(4-naphtho[2,3-b][1]benzofuran-2-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzimidazol-2-one
CID 167485043
1,3-dimethyl-5-[4-[4-(3-naphtho[2,3-b][1]benzofuran-2-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzimidazol-2-one
CID 167485459
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-(6-dibenzofuran-1-yl-2-phenylpyrimidin-4-yl)phenyl]-1,3-dimethylbenzimidazol-2-one
CID 172507323
5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3-dimethylbenzimidazol-2-one
CID 172507247
5-[3-[6-(3-dibenzofuran-2-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,3-dimethylbenzimidazol-2-one
CID 167485284
1,3-dimethyl-5-[4-(4-naphtho[2,3-b][1]benzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzimidazol-2-one
CID 172507599
1,3-dimethyl-5-[3-[2-phenyl-6-(3-phenyldibenzofuran-1-yl)pyrimidin-4-yl]phenyl]benzimidazol-2-one
CID 167485372

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1c(=O)n(C)c2cc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5cccc(-c6cccc7oc8ccc9ccccc9c8c67)c5)n4)cc3)ccc21.
What is the InChIKey of 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?
The InChIKey is SADKOJQJDNWKGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H31N5O2/c1-50-37-24-22-32(27-38(37)51(2)46(50)52)28-18-20-31(21-19-28)44-47-43(30-11-4-3-5-12-30)48-45(49-44)34-14-8-13-33(26-34)36-16-9-17-39-42(36)41-35-15-7-6-10-29(35)23-25-40(41)53-39/h3-27H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 685.79 g/mol, XLogP of 10.45, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167485227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).