3-[4-[4-(1-benzofuran-2-yl)phenyl]-6-(2-phenylphenyl)pyrimidin-2-yl]-9-phenylcarbazole

C48H31N3O — CID 146183694

IUPAC3-[4-[4-(1-benzofuran-2-yl)phenyl]-6-(2-phenylphenyl)pyrimidin-2-yl]-9-phenylcarbazole
SMILESc1ccc(-c2ccccc2-c2cc(-c3ccc(-c4cc5ccccc5o4)cc3)nc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)n2)cc1
InChIInChI=1S/C48H31N3O/c1-3-13-32(14-4-1)38-18-8-9-19-39(38)43-31-42(33-23-25-34(26-24-33)47-30-35-15-7-12-22-46(35)52-47)49-48(50-43)36-27-28-45-41(29-36)40-20-10-11-21-44(40)51(45)37-16-5-2-6-17-37/h1-31H
InChIKeyAZZAEGYGVNWOAX-UHFFFAOYSA-N
MW665.80 g/mol
LogP12.65
Rot. Bonds6

About 3-[4-[4-(1-benzofuran-2-yl)phenyl]-6-(2-phenylphenyl)pyrimidin-2-yl]-9-phenylcarbazole

3-[4-[4-(1-benzofuran-2-yl)phenyl]-6-(2-phenylphenyl)pyrimidin-2-yl]-9-phenylcarbazole (PubChem CID 146183694) has the molecular formula C48H31N3O and a molecular weight of 665.80 g/mol. Its IUPAC name is 3-[4-[4-(1-benzofuran-2-yl)phenyl]-6-(2-phenylphenyl)pyrimidin-2-yl]-9-phenylcarbazole.

Molecular Properties

Compound Name3-[4-[4-(1-benzofuran-2-yl)phenyl]-6-(2-phenylphenyl)pyrimidin-2-yl]-9-phenylcarbazole
PubChem CID146183694
Molecular FormulaC48H31N3O
Molecular Weight665.80 g/mol
Exact Mass665.25
IUPAC Name3-[4-[4-(1-benzofuran-2-yl)phenyl]-6-(2-phenylphenyl)pyrimidin-2-yl]-9-phenylcarbazole
SMILESc1ccc(-c2ccccc2-c2cc(-c3ccc(-c4cc5ccccc5o4)cc3)nc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)n2)cc1
InChIInChI=1S/C48H31N3O/c1-3-13-32(14-4-1)38-18-8-9-19-39(38)43-31-42(33-23-25-34(26-24-33)47-30-35-15-7-12-22-46(35)52-47)49-48(50-43)36-27-28-45-41(29-36)40-20-10-11-21-44(40)51(45)37-16-5-2-6-17-37/h1-31H
InChIKeyAZZAEGYGVNWOAX-UHFFFAOYSA-N
XLogP12.65
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.80
LogP ≤ 512.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(1-benzofuran-2-yl)-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazin-2-yl]-9-phenylcarbazole
CID 146183239
3-[9-[4-(1-benzofuran-2-yl)phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 70659036
3-[4-dibenzofuran-2-yl-6-[2-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-9-phenylcarbazole
CID 169280120
3-(6-dibenzofuran-4-yl-2-phenylpyrimidin-4-yl)-9-phenylcarbazole
CID 118153906
9-phenyl-3-[4-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]naphthalen-1-yl]phenyl]carbazole
CID 167237307
9-[4-[4-[4-(1-benzofuran-2-yl)phenyl]-6-(9,9-diphenylfluoren-4-yl)pyrimidin-2-yl]phenyl]carbazole
CID 146183278
3-[6-(4,6-diphenylpyrimidin-2-yl)dibenzofuran-2-yl]-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole
CID 142451963
2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole
CID 134598259
3-[9-[9-(4,6-diphenylpyrimidin-2-yl)dibenzofuran-3-yl]carbazol-3-yl]-9-phenylcarbazole
CID 146334319
2-[9-[4-(6-naphthalen-1-yl-2-phenylpyrimidin-4-yl)phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 58511258
9-[4-[6-[4-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-2-[3-(3-phenylphenyl)phenyl]pyrimidin-4-yl]phenyl]-3,6-bis(9-phenylcarbazol-3-yl)carbazole
CID 134242078
3-[9-[3-(1-benzofuran-2-yl)phenyl]carbazol-3-yl]-9-phenylcarbazole;3-[9-[3-(1-benzofuran-3-yl)phenyl]carbazol-3-yl]-9-phenylcarbazole;3-[9-[4-(1-benzofuran-2-yl)phenyl]carbazol-3-yl]-9-phenylcarbazole;3-[9-[4-(1-benzofuran-3-yl)phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 157337313

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(1-benzofuran-2-yl)phenyl]-6-(2-phenylphenyl)pyrimidin-2-yl]-9-phenylcarbazole?
The IUPAC name of 3-[4-[4-(1-benzofuran-2-yl)phenyl]-6-(2-phenylphenyl)pyrimidin-2-yl]-9-phenylcarbazole (CID 146183694) is 3-[4-[4-(1-benzofuran-2-yl)phenyl]-6-(2-phenylphenyl)pyrimidin-2-yl]-9-phenylcarbazole.
What is the SMILES notation for 3-[4-[4-(1-benzofuran-2-yl)phenyl]-6-(2-phenylphenyl)pyrimidin-2-yl]-9-phenylcarbazole?
The canonical SMILES for 3-[4-[4-(1-benzofuran-2-yl)phenyl]-6-(2-phenylphenyl)pyrimidin-2-yl]-9-phenylcarbazole is c1ccc(-c2ccccc2-c2cc(-c3ccc(-c4cc5ccccc5o4)cc3)nc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)n2)cc1.
What is the InChIKey of 3-[4-[4-(1-benzofuran-2-yl)phenyl]-6-(2-phenylphenyl)pyrimidin-2-yl]-9-phenylcarbazole?
The InChIKey is AZZAEGYGVNWOAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H31N3O/c1-3-13-32(14-4-1)38-18-8-9-19-39(38)43-31-42(33-23-25-34(26-24-33)47-30-35-15-7-12-22-46(35)52-47)49-48(50-43)36-27-28-45-41(29-36)40-20-10-11-21-44(40)51(45)37-16-5-2-6-17-37/h1-31H.
What are the key properties of 3-[4-[4-(1-benzofuran-2-yl)phenyl]-6-(2-phenylphenyl)pyrimidin-2-yl]-9-phenylcarbazole?
3-[4-[4-(1-benzofuran-2-yl)phenyl]-6-(2-phenylphenyl)pyrimidin-2-yl]-9-phenylcarbazole has a molecular weight of 665.80 g/mol, XLogP of 12.65, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(1-benzofuran-2-yl)phenyl]-6-(2-phenylphenyl)pyrimidin-2-yl]-9-phenylcarbazole is sourced from PubChem (CID 146183694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).