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

C40H27N5O2 — CID 172507599

IUPAC1,3-dimethyl-5-[4-(4-naphtho[2,3-b][1]benzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccc6oc7cc8ccccc8cc7c6c5)n4)cc3)ccc21
InChIInChI=1S/C40H27N5O2/c1-44-33-18-16-29(22-34(33)45(2)40(44)46)24-12-14-26(15-13-24)38-41-37(25-8-4-3-5-9-25)42-39(43-38)30-17-19-35-31(21-30)32-20-27-10-6-7-11-28(27)23-36(32)47-35/h3-23H,1-2H3
InChIKeyUPHCLFXUCKYQHH-UHFFFAOYSA-N
MW609.69 g/mol
LogP8.78
Rot. Bonds4

About 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

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 (PubChem CID 172507599) has the molecular formula C40H27N5O2 and a molecular weight of 609.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,3-dimethyl-5-[4-(4-naphtho[2,3-b][1]benzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzimidazol-2-one
PubChem CID172507599
Molecular FormulaC40H27N5O2
Molecular Weight609.69 g/mol
Exact Mass609.22
IUPAC Name1,3-dimethyl-5-[4-(4-naphtho[2,3-b][1]benzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccc6oc7cc8ccccc8cc7c6c5)n4)cc3)ccc21
InChIInChI=1S/C40H27N5O2/c1-44-33-18-16-29(22-34(33)45(2)40(44)46)24-12-14-26(15-13-24)38-41-37(25-8-4-3-5-9-25)42-39(43-38)30-17-19-35-31(21-30)32-20-27-10-6-7-11-28(27)23-36(32)47-35/h3-23H,1-2H3
InChIKeyUPHCLFXUCKYQHH-UHFFFAOYSA-N
XLogP8.78
TPSA78.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.69
LogP ≤ 58.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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-[3-(6-naphtho[2,3-b][1]benzofuran-2-yl-2-phenylpyrimidin-4-yl)phenyl]benzimidazol-2-one
CID 172507483
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-(3-dibenzofuran-2-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,3-dimethylbenzimidazol-2-one
CID 167485284
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
1,3-dimethyl-5-[4-[4-phenyl-6-(4-triphenylen-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]benzimidazol-2-one
CID 172507648
5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3-dimethylbenzimidazol-2-one
CID 172507247
1,3-dimethyl-5-[4-[4-phenyl-6-(4-phenyldibenzofuran-2-yl)-1,3,5-triazin-2-yl]phenyl]benzimidazol-2-one
CID 167485252
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
2-naphthalen-2-yl-4-naphtho[2,3-b][1]benzofuran-2-yl-6-(4-phenylphenyl)-1,3,5-triazine
CID 163505660

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1c(=O)n(C)c2cc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccc6oc7cc8ccccc8cc7c6c5)n4)cc3)ccc21.
What is the InChIKey of 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?
The InChIKey is UPHCLFXUCKYQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H27N5O2/c1-44-33-18-16-29(22-34(33)45(2)40(44)46)24-12-14-26(15-13-24)38-41-37(25-8-4-3-5-9-25)42-39(43-38)30-17-19-35-31(21-30)32-20-27-10-6-7-11-28(27)23-36(32)47-35/h3-23H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 609.69 g/mol, XLogP of 8.78, 4 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-naphtho[2,3-b][1]benzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzimidazol-2-one is sourced from PubChem (CID 172507599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).