4-[9-(2,6-diphenylpyrimidin-4-yl)naphtho[1,2-b][1]benzofuran-5-yl]-N,N-diphenylaniline

C50H33N3O — CID 166974572

IUPAC4-[9-(2,6-diphenylpyrimidin-4-yl)naphtho[1,2-b][1]benzofuran-5-yl]-N,N-diphenylaniline
SMILESc1ccc(-c2cc(-c3ccc4c(c3)oc3c5ccccc5c(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)cc43)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C50H33N3O/c1-5-15-35(16-6-1)46-33-47(52-50(51-46)36-17-7-2-8-18-36)37-27-30-42-45-32-44(41-23-13-14-24-43(41)49(45)54-48(42)31-37)34-25-28-40(29-26-34)53(38-19-9-3-10-20-38)39-21-11-4-12-22-39/h1-33H
InChIKeyXOPFQCOCHHOBBK-UHFFFAOYSA-N
MW691.83 g/mol
LogP13.67
Rot. Bonds7

About 4-[9-(2,6-diphenylpyrimidin-4-yl)naphtho[1,2-b][1]benzofuran-5-yl]-N,N-diphenylaniline

4-[9-(2,6-diphenylpyrimidin-4-yl)naphtho[1,2-b][1]benzofuran-5-yl]-N,N-diphenylaniline (PubChem CID 166974572) has the molecular formula C50H33N3O and a molecular weight of 691.83 g/mol. Its IUPAC name is 4-[9-(2,6-diphenylpyrimidin-4-yl)naphtho[1,2-b][1]benzofuran-5-yl]-N,N-diphenylaniline.

Molecular Properties

Compound Name4-[9-(2,6-diphenylpyrimidin-4-yl)naphtho[1,2-b][1]benzofuran-5-yl]-N,N-diphenylaniline
PubChem CID166974572
Molecular FormulaC50H33N3O
Molecular Weight691.83 g/mol
Exact Mass691.26
IUPAC Name4-[9-(2,6-diphenylpyrimidin-4-yl)naphtho[1,2-b][1]benzofuran-5-yl]-N,N-diphenylaniline
SMILESc1ccc(-c2cc(-c3ccc4c(c3)oc3c5ccccc5c(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)cc43)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C50H33N3O/c1-5-15-35(16-6-1)46-33-47(52-50(51-46)36-17-7-2-8-18-36)37-27-30-42-45-32-44(41-23-13-14-24-43(41)49(45)54-48(42)31-37)34-25-28-40(29-26-34)53(38-19-9-3-10-20-38)39-21-11-4-12-22-39/h1-33H
InChIKeyXOPFQCOCHHOBBK-UHFFFAOYSA-N
XLogP13.67
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.83
LogP ≤ 513.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[9-(2,6-diphenylpyrimidin-4-yl)naphtho[1,2-b][1]benzofuran-5-yl]-N,N-diphenylaniline with MolForge

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Related Compounds

2,4-diphenyl-6-[3-(5-phenylnaphtho[1,2-b][1]benzofuran-9-yl)phenyl]pyrimidine
CID 164835302
2-phenyl-4-[4-(9-phenylnaphtho[1,2-b][1]benzofuran-5-yl)phenyl]-6-(3-phenylphenyl)pyrimidine
CID 164834762
N,4-diphenyl-N-[4-(5-phenylnaphtho[1,2-b][1]benzofuran-9-yl)phenyl]aniline
CID 167143448
3-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzofuran-9-yl]-N,N-diphenylaniline;4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzofuran-9-yl]-N,N-diphenylaniline;5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-N,N-diphenylnaphtho[1,2-b][1]benzofuran-9-amine
CID 167690264
4-[5-(4-naphthalen-2-ylphenyl)naphtho[1,2-b][1]benzofuran-9-yl]-2,6-diphenylpyrimidine
CID 169048858
5-(4,6-diphenyl-1,3,5-triazin-2-yl)-N-phenyl-N-(4-phenylphenyl)naphtho[1,2-b][1]benzofuran-9-amine
CID 171757155
4-dibenzofuran-3-yl-2-phenyl-6-[4-(7-phenylnaphtho[1,2-b][1]benzofuran-5-yl)phenyl]pyrimidine
CID 176818663
2,4-diphenyl-6-[3-[3-(5-triphenylen-2-ylnaphtho[1,2-b][1]benzofuran-9-yl)phenyl]phenyl]pyrimidine
CID 164835343
7-(2,6-diphenylpyrimidin-4-yl)-N-phenyl-N-(4-phenylphenyl)dibenzofuran-2-amine
CID 170095426
N-[4-[5-(4,6-diphenylpyrimidin-2-yl)naphtho[1,2-b][1]benzofuran-7-yl]phenyl]-N,4-diphenylaniline
CID 166975163
N-(4-naphthalen-1-ylphenyl)-N-phenyl-4-[5-(3-phenylphenyl)naphtho[1,2-b][1]benzofuran-9-yl]aniline
CID 167143212
N-[4-[9-[4-(1,3-benzoxazol-2-yl)phenyl]naphtho[1,2-b][1]benzofuran-5-yl]phenyl]-N,4-diphenylaniline
CID 171754798

Frequently Asked Questions

What is the IUPAC name of 4-[9-(2,6-diphenylpyrimidin-4-yl)naphtho[1,2-b][1]benzofuran-5-yl]-N,N-diphenylaniline?
The IUPAC name of 4-[9-(2,6-diphenylpyrimidin-4-yl)naphtho[1,2-b][1]benzofuran-5-yl]-N,N-diphenylaniline (CID 166974572) is 4-[9-(2,6-diphenylpyrimidin-4-yl)naphtho[1,2-b][1]benzofuran-5-yl]-N,N-diphenylaniline.
What is the SMILES notation for 4-[9-(2,6-diphenylpyrimidin-4-yl)naphtho[1,2-b][1]benzofuran-5-yl]-N,N-diphenylaniline?
The canonical SMILES for 4-[9-(2,6-diphenylpyrimidin-4-yl)naphtho[1,2-b][1]benzofuran-5-yl]-N,N-diphenylaniline is c1ccc(-c2cc(-c3ccc4c(c3)oc3c5ccccc5c(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)cc43)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 4-[9-(2,6-diphenylpyrimidin-4-yl)naphtho[1,2-b][1]benzofuran-5-yl]-N,N-diphenylaniline?
The InChIKey is XOPFQCOCHHOBBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H33N3O/c1-5-15-35(16-6-1)46-33-47(52-50(51-46)36-17-7-2-8-18-36)37-27-30-42-45-32-44(41-23-13-14-24-43(41)49(45)54-48(42)31-37)34-25-28-40(29-26-34)53(38-19-9-3-10-20-38)39-21-11-4-12-22-39/h1-33H.
What are the key properties of 4-[9-(2,6-diphenylpyrimidin-4-yl)naphtho[1,2-b][1]benzofuran-5-yl]-N,N-diphenylaniline?
4-[9-(2,6-diphenylpyrimidin-4-yl)naphtho[1,2-b][1]benzofuran-5-yl]-N,N-diphenylaniline has a molecular weight of 691.83 g/mol, XLogP of 13.67, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-(2,6-diphenylpyrimidin-4-yl)naphtho[1,2-b][1]benzofuran-5-yl]-N,N-diphenylaniline is sourced from PubChem (CID 166974572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).