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

C46H31N5O2 — CID 172507396

IUPAC1,3-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
SMILESCn1c(=O)n(C)c2cc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccc(-c6cccc7oc8c9ccccc9ccc8c67)cc5)n4)cc3)ccc21
InChIInChI=1S/C46H31N5O2/c1-50-38-26-24-34(27-39(38)51(2)46(50)52)28-15-19-32(20-16-28)44-47-43(31-10-4-3-5-11-31)48-45(49-44)33-21-17-30(18-22-33)35-13-8-14-40-41(35)37-25-23-29-9-6-7-12-36(29)42(37)53-40/h3-27H,1-2H3
InChIKeyOALDLJICYBJBHG-UHFFFAOYSA-N
MW685.79 g/mol
LogP10.45
Rot. Bonds5

About 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

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 (PubChem CID 172507396) has the molecular formula C46H31N5O2 and a molecular weight of 685.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,3-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
PubChem CID172507396
Molecular FormulaC46H31N5O2
Molecular Weight685.79 g/mol
Exact Mass685.25
IUPAC Name1,3-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
SMILESCn1c(=O)n(C)c2cc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccc(-c6cccc7oc8c9ccccc9ccc8c67)cc5)n4)cc3)ccc21
InChIInChI=1S/C46H31N5O2/c1-50-38-26-24-34(27-39(38)51(2)46(50)52)28-15-19-32(20-16-28)44-47-43(31-10-4-3-5-11-31)48-45(49-44)33-21-17-30(18-22-33)35-13-8-14-40-41(35)37-25-23-29-9-6-7-12-36(29)42(37)53-40/h3-27H,1-2H3
InChIKeyOALDLJICYBJBHG-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

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Related Compounds

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-[4-phenyl-6-(4-phenyldibenzofuran-2-yl)-1,3,5-triazin-2-yl]phenyl]benzimidazol-2-one
CID 167485252
2-naphtho[1,2-b][1]benzofuran-7-yl-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 155155981
1,3-dimethyl-5-[3-(4-phenanthren-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzimidazol-2-one
CID 172507615
5-[3-[6-(4-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,3-dimethylbenzimidazol-2-one
CID 167485479
5-[3-(6-dibenzofuran-1-yl-2-phenylpyrimidin-4-yl)phenyl]-1,3-dimethylbenzimidazol-2-one
CID 172507323
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
7-phenylnaphtho[1,2-b][1]benzofuran
CID 166938823
2-naphthalen-2-yl-4-(4-naphthalen-2-ylphenyl)-6-[4-(9-phenyldibenzofuran-4-yl)phenyl]-1,3,5-triazine
CID 170214025
2-chrysen-3-yl-4-phenyl-6-[7-(4-phenylphenyl)naphtho[1,2-b][1]benzofuran-5-yl]-1,3,5-triazine
CID 176817888
2-(8-naphtho[1,2-b][1]benzofuran-7-yldibenzofuran-1-yl)-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine
CID 170926832

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1c(=O)n(C)c2cc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccc(-c6cccc7oc8c9ccccc9ccc8c67)cc5)n4)cc3)ccc21.
What is the InChIKey of 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?
The InChIKey is OALDLJICYBJBHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H31N5O2/c1-50-38-26-24-34(27-39(38)51(2)46(50)52)28-15-19-32(20-16-28)44-47-43(31-10-4-3-5-11-31)48-45(49-44)33-21-17-30(18-22-33)35-13-8-14-40-41(35)37-25-23-29-9-6-7-12-36(29)42(37)53-40/h3-27H,1-2H3.
What are the key properties of 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?
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 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-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzimidazol-2-one is sourced from PubChem (CID 172507396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).