2-[6-phenyl-2-[3-phenyl-5-(4-phenylphenyl)phenyl]pyrimidin-4-yl]benzonitrile

C41H27N3 — CID 168836971

IUPAC2-[6-phenyl-2-[3-phenyl-5-(4-phenylphenyl)phenyl]pyrimidin-4-yl]benzonitrile
SMILESN#Cc1ccccc1-c1cc(-c2ccccc2)nc(-c2cc(-c3ccccc3)cc(-c3ccc(-c4ccccc4)cc3)c2)n1
InChIInChI=1S/C41H27N3/c42-28-34-18-10-11-19-38(34)40-27-39(33-16-8-3-9-17-33)43-41(44-40)37-25-35(30-14-6-2-7-15-30)24-36(26-37)32-22-20-31(21-23-32)29-12-4-1-5-13-29/h1-27H
InChIKeyRCLXJFXBFMPVHC-UHFFFAOYSA-N
MW561.69 g/mol
LogP10.35
Rot. Bonds6

About 2-[6-phenyl-2-[3-phenyl-5-(4-phenylphenyl)phenyl]pyrimidin-4-yl]benzonitrile

2-[6-phenyl-2-[3-phenyl-5-(4-phenylphenyl)phenyl]pyrimidin-4-yl]benzonitrile (PubChem CID 168836971) has the molecular formula C41H27N3 and a molecular weight of 561.69 g/mol. Its IUPAC name is 2-[6-phenyl-2-[3-phenyl-5-(4-phenylphenyl)phenyl]pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-[6-phenyl-2-[3-phenyl-5-(4-phenylphenyl)phenyl]pyrimidin-4-yl]benzonitrile
PubChem CID168836971
Molecular FormulaC41H27N3
Molecular Weight561.69 g/mol
Exact Mass561.22
IUPAC Name2-[6-phenyl-2-[3-phenyl-5-(4-phenylphenyl)phenyl]pyrimidin-4-yl]benzonitrile
SMILESN#Cc1ccccc1-c1cc(-c2ccccc2)nc(-c2cc(-c3ccccc3)cc(-c3ccc(-c4ccccc4)cc3)c2)n1
InChIInChI=1S/C41H27N3/c42-28-34-18-10-11-19-38(34)40-27-39(33-16-8-3-9-17-33)43-41(44-40)37-25-35(30-14-6-2-7-15-30)24-36(26-37)32-22-20-31(21-23-32)29-12-4-1-5-13-29/h1-27H
InChIKeyRCLXJFXBFMPVHC-UHFFFAOYSA-N
XLogP10.35
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.69
LogP ≤ 510.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[3-(9,9-dimethylfluoren-2-yl)-5-phenylphenyl]-6-phenylpyrimidin-4-yl]benzonitrile
CID 168836979
2-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 168837004
2-[2-[5-[4-(2-cyanophenyl)-6-phenylpyrimidin-2-yl]naphthalen-1-yl]-6-phenylpyrimidin-4-yl]benzonitrile
CID 122448036
2-[3-[4-[4-[2-(2,6-diphenylpyrimidin-4-yl)-4-phenylphenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 174314829
2-phenyl-4,6-bis(4-phenylphenyl)pyrimidine
CID 58604250
2-phenyl-4-[4-(4-phenylphenyl)phenyl]-6-[5-[2-phenyl-6-[4-(4-phenylphenyl)phenyl]pyrimidin-4-yl]naphthalen-1-yl]pyrimidine
CID 122470462
2-(3,5-diphenylphenyl)-4-phenyl-6-[4-[3-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine;2-(3,5-diphenylphenyl)-4-phenyl-6-[4-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine
CID 163630452
2,4-diphenyl-6-[4-[3-(3-phenylphenyl)phenyl]phenyl]pyrimidine
CID 58943731
4-amino-2-[4-[6-phenyl-4-(4-phenylphenyl)-2-pyridinyl]phenyl]benzonitrile
CID 118297472
2-[3,5-di(dibenzofuran-2-yl)phenyl]-4-naphthalen-1-yl-6-phenylpyrimidine;2-[3,5-di(dibenzofuran-2-yl)phenyl]-4-naphthalen-2-yl-6-phenylpyrimidine;2-[6-[3,5-di(dibenzofuran-2-yl)phenyl]-2-phenylpyrimidin-4-yl]benzonitrile
CID 165060510
2-phenyl-4-(2-phenylphenyl)-6-[4-[2-[2-[4-[2-phenyl-6-(2-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]phenyl]pyrimidine
CID 167202425
4,6-diphenyl-2-[3-(4-phenylphenyl)-5-(4-pyridin-2-ylphenyl)phenyl]pyrimidine
CID 122549117

Frequently Asked Questions

What is the IUPAC name of 2-[6-phenyl-2-[3-phenyl-5-(4-phenylphenyl)phenyl]pyrimidin-4-yl]benzonitrile?
The IUPAC name of 2-[6-phenyl-2-[3-phenyl-5-(4-phenylphenyl)phenyl]pyrimidin-4-yl]benzonitrile (CID 168836971) is 2-[6-phenyl-2-[3-phenyl-5-(4-phenylphenyl)phenyl]pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 2-[6-phenyl-2-[3-phenyl-5-(4-phenylphenyl)phenyl]pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 2-[6-phenyl-2-[3-phenyl-5-(4-phenylphenyl)phenyl]pyrimidin-4-yl]benzonitrile is N#Cc1ccccc1-c1cc(-c2ccccc2)nc(-c2cc(-c3ccccc3)cc(-c3ccc(-c4ccccc4)cc3)c2)n1.
What is the InChIKey of 2-[6-phenyl-2-[3-phenyl-5-(4-phenylphenyl)phenyl]pyrimidin-4-yl]benzonitrile?
The InChIKey is RCLXJFXBFMPVHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H27N3/c42-28-34-18-10-11-19-38(34)40-27-39(33-16-8-3-9-17-33)43-41(44-40)37-25-35(30-14-6-2-7-15-30)24-36(26-37)32-22-20-31(21-23-32)29-12-4-1-5-13-29/h1-27H.
What are the key properties of 2-[6-phenyl-2-[3-phenyl-5-(4-phenylphenyl)phenyl]pyrimidin-4-yl]benzonitrile?
2-[6-phenyl-2-[3-phenyl-5-(4-phenylphenyl)phenyl]pyrimidin-4-yl]benzonitrile has a molecular weight of 561.69 g/mol, XLogP of 10.35, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-phenyl-2-[3-phenyl-5-(4-phenylphenyl)phenyl]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 168836971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).