4-[5-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]naphtho[1,2-b][1]benzofuran-7-yl]benzonitrile

C51H31N3O — CID 164834764

IUPAC4-[5-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]naphtho[1,2-b][1]benzofuran-7-yl]benzonitrile
SMILESN#Cc1ccc(-c2cccc3oc4c5ccccc5c(-c5cccc(-c6ccc(-c7cc(-c8ccccc8)nc(-c8ccccc8)n7)cc6)c5)cc4c23)cc1
InChIInChI=1S/C51H31N3O/c52-32-33-21-23-35(24-22-33)41-19-10-20-48-49(41)45-30-44(42-17-7-8-18-43(42)50(45)55-48)40-16-9-15-39(29-40)34-25-27-37(28-26-34)47-31-46(36-11-3-1-4-12-36)53-51(54-47)38-13-5-2-6-14-38/h1-31H
InChIKeyNKIMJVIAICKAKU-UHFFFAOYSA-N
MW701.83 g/mol
LogP13.40
Rot. Bonds6

About 4-[5-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]naphtho[1,2-b][1]benzofuran-7-yl]benzonitrile

4-[5-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]naphtho[1,2-b][1]benzofuran-7-yl]benzonitrile (PubChem CID 164834764) has the molecular formula C51H31N3O and a molecular weight of 701.83 g/mol. Its IUPAC name is 4-[5-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]naphtho[1,2-b][1]benzofuran-7-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]naphtho[1,2-b][1]benzofuran-7-yl]benzonitrile
PubChem CID164834764
Molecular FormulaC51H31N3O
Molecular Weight701.83 g/mol
Exact Mass701.25
IUPAC Name4-[5-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]naphtho[1,2-b][1]benzofuran-7-yl]benzonitrile
SMILESN#Cc1ccc(-c2cccc3oc4c5ccccc5c(-c5cccc(-c6ccc(-c7cc(-c8ccccc8)nc(-c8ccccc8)n7)cc6)c5)cc4c23)cc1
InChIInChI=1S/C51H31N3O/c52-32-33-21-23-35(24-22-33)41-19-10-20-48-49(41)45-30-44(42-17-7-8-18-43(42)50(45)55-48)40-16-9-15-39(29-40)34-25-27-37(28-26-34)47-31-46(36-11-3-1-4-12-36)53-51(54-47)38-13-5-2-6-14-38/h1-31H
InChIKeyNKIMJVIAICKAKU-UHFFFAOYSA-N
XLogP13.40
TPSA62.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.83
LogP ≤ 513.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]naphtho[1,2-b][1]benzofuran-7-yl]benzonitrile
CID 164835293
4-[4-(5-naphthalen-2-ylnaphtho[1,2-b][1]benzofuran-7-yl)phenyl]-2-phenyl-6-(3-phenylphenyl)pyrimidine
CID 164835304
2,4-diphenyl-6-[3-[3-(7-triphenylen-2-ylnaphtho[1,2-b][1]benzofuran-5-yl)phenyl]phenyl]pyrimidine
CID 164834788
4,6-diphenyl-2-[4-(7-triphenylen-2-ylnaphtho[1,2-b][1]benzofuran-5-yl)phenyl]pyrimidine
CID 164835133
4-[4-(5-dibenzofuran-4-ylnaphtho[1,2-b][1]benzofuran-7-yl)phenyl]-2-phenyl-6-(3-phenylphenyl)pyrimidine
CID 164835257
2,4-diphenyl-6-[3-(7-triphenylen-2-ylnaphtho[1,2-b][1]benzofuran-5-yl)phenyl]pyrimidine
CID 164835316
4-dibenzofuran-4-yl-6-phenyl-2-[4-(7-phenylnaphtho[1,2-b][1]benzofuran-5-yl)phenyl]pyrimidine
CID 176818034
4-[4-(7-dibenzofuran-4-ylnaphtho[1,2-b][1]benzofuran-5-yl)phenyl]-2,6-bis(4-phenylphenyl)pyrimidine
CID 164835215
2-[4-[5-(3,5-diphenylphenyl)naphtho[1,2-b][1]benzofuran-7-yl]phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 176818532
7-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]naphtho[1,2-b][1]benzofuran-5-carbonitrile
CID 163984765
9-[4-[5-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]naphtho[1,2-b][1]benzofuran-7-yl]phenyl]carbazole
CID 164834774
4-dibenzofuran-3-yl-2-phenyl-6-[4-(7-phenylnaphtho[1,2-b][1]benzofuran-5-yl)phenyl]pyrimidine
CID 176818663

Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]naphtho[1,2-b][1]benzofuran-7-yl]benzonitrile?
The IUPAC name of 4-[5-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]naphtho[1,2-b][1]benzofuran-7-yl]benzonitrile (CID 164834764) is 4-[5-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]naphtho[1,2-b][1]benzofuran-7-yl]benzonitrile.
What is the SMILES notation for 4-[5-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]naphtho[1,2-b][1]benzofuran-7-yl]benzonitrile?
The canonical SMILES for 4-[5-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]naphtho[1,2-b][1]benzofuran-7-yl]benzonitrile is N#Cc1ccc(-c2cccc3oc4c5ccccc5c(-c5cccc(-c6ccc(-c7cc(-c8ccccc8)nc(-c8ccccc8)n7)cc6)c5)cc4c23)cc1.
What is the InChIKey of 4-[5-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]naphtho[1,2-b][1]benzofuran-7-yl]benzonitrile?
The InChIKey is NKIMJVIAICKAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31N3O/c52-32-33-21-23-35(24-22-33)41-19-10-20-48-49(41)45-30-44(42-17-7-8-18-43(42)50(45)55-48)40-16-9-15-39(29-40)34-25-27-37(28-26-34)47-31-46(36-11-3-1-4-12-36)53-51(54-47)38-13-5-2-6-14-38/h1-31H.
What are the key properties of 4-[5-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]naphtho[1,2-b][1]benzofuran-7-yl]benzonitrile?
4-[5-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]naphtho[1,2-b][1]benzofuran-7-yl]benzonitrile has a molecular weight of 701.83 g/mol, XLogP of 13.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]naphtho[1,2-b][1]benzofuran-7-yl]benzonitrile is sourced from PubChem (CID 164834764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).