4-[4-[6-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]benzonitrile

C48H33N3 — CID 176793282

IUPAC4-[4-[6-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]benzonitrile
SMILESCC1(C)c2cc3ccccc3cc2-c2c(-c3ccccc3-c3cc(-c4ccc(-c5ccc(C#N)cc5)cc4)nc(-c4ccccc4)n3)cccc21
InChIInChI=1S/C48H33N3/c1-48(2)42-18-10-17-40(46(42)41-27-36-13-6-7-14-37(36)28-43(41)48)38-15-8-9-16-39(38)45-29-44(50-47(51-45)35-11-4-3-5-12-35)34-25-23-33(24-26-34)32-21-19-31(30-49)20-22-32/h3-29H,1-2H3
InChIKeyWXKLRPOZRYTZOE-UHFFFAOYSA-N
MW651.81 g/mol
LogP12.14
Rot. Bonds5

About 4-[4-[6-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]benzonitrile

4-[4-[6-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]benzonitrile (PubChem CID 176793282) has the molecular formula C48H33N3 and a molecular weight of 651.81 g/mol. Its IUPAC name is 4-[4-[6-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[6-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]benzonitrile
PubChem CID176793282
Molecular FormulaC48H33N3
Molecular Weight651.81 g/mol
Exact Mass651.27
IUPAC Name4-[4-[6-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]benzonitrile
SMILESCC1(C)c2cc3ccccc3cc2-c2c(-c3ccccc3-c3cc(-c4ccc(-c5ccc(C#N)cc5)cc4)nc(-c4ccccc4)n3)cccc21
InChIInChI=1S/C48H33N3/c1-48(2)42-18-10-17-40(46(42)41-27-36-13-6-7-14-37(36)28-43(41)48)38-15-8-9-16-39(38)45-29-44(50-47(51-45)35-11-4-3-5-12-35)34-25-23-33(24-26-34)32-21-19-31(30-49)20-22-32/h3-29H,1-2H3
InChIKeyWXKLRPOZRYTZOE-UHFFFAOYSA-N
XLogP12.14
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.81
LogP ≤ 512.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]phenyl]-2-phenyl-6-[2-(4-phenylphenyl)phenyl]pyrimidine
CID 176795039
4-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-6-naphthalen-2-yl-2-phenylpyrimidine
CID 176793512
4-[3-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 176793990
4-[4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]phenyl]-2,6-diphenylpyrimidine
CID 176793784
2-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-4,6-diphenylpyrimidine
CID 176794076
4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-[4-(3,4-diphenylphenyl)phenyl]-2-phenylpyrimidine
CID 176794885
2-phenyl-4-(4-phenylphenyl)-6-[2,3,5,6-tetradeuterio-4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]pyrimidine
CID 176793932
4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-[4-(9,9-dimethylfluoren-4-yl)phenyl]-2-phenylpyrimidine
CID 176793458
4-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)-5-(9,9-dimethylfluoren-4-yl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 176794266
4-[2-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]phenyl]-2-phenyl-6-(2-phenylphenyl)pyrimidine
CID 176794007
4-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 176795210
4-[10-(11,11-dimethylbenzo[b]fluoren-4-yl)anthracen-9-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 176793905

Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]benzonitrile?
The IUPAC name of 4-[4-[6-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]benzonitrile (CID 176793282) is 4-[4-[6-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[6-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[6-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]benzonitrile is CC1(C)c2cc3ccccc3cc2-c2c(-c3ccccc3-c3cc(-c4ccc(-c5ccc(C#N)cc5)cc4)nc(-c4ccccc4)n3)cccc21.
What is the InChIKey of 4-[4-[6-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]benzonitrile?
The InChIKey is WXKLRPOZRYTZOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H33N3/c1-48(2)42-18-10-17-40(46(42)41-27-36-13-6-7-14-37(36)28-43(41)48)38-15-8-9-16-39(38)45-29-44(50-47(51-45)35-11-4-3-5-12-35)34-25-23-33(24-26-34)32-21-19-31(30-49)20-22-32/h3-29H,1-2H3.
What are the key properties of 4-[4-[6-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]benzonitrile?
4-[4-[6-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]benzonitrile has a molecular weight of 651.81 g/mol, XLogP of 12.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]benzonitrile is sourced from PubChem (CID 176793282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).