4-[3-(5-methylcyclohexa-1,5-dien-1-yl)phenyl]-2,6-diphenylpyrimidine

C29H24N2 — CID 145110724

IUPAC4-[3-(5-methylcyclohexa-1,5-dien-1-yl)phenyl]-2,6-diphenylpyrimidine
SMILESCC1=CC(c2cccc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)c2)=CCC1
InChIInChI=1S/C29H24N2/c1-21-10-8-15-24(18-21)25-16-9-17-26(19-25)28-20-27(22-11-4-2-5-12-22)30-29(31-28)23-13-6-3-7-14-23/h2-7,9,11-20H,8,10H2,1H3
InChIKeyBBLHKZWCFSUTDO-UHFFFAOYSA-N
MW400.53 g/mol
LogP7.60
Rot. Bonds4

About 4-[3-(5-methylcyclohexa-1,5-dien-1-yl)phenyl]-2,6-diphenylpyrimidine

4-[3-(5-methylcyclohexa-1,5-dien-1-yl)phenyl]-2,6-diphenylpyrimidine (PubChem CID 145110724) has the molecular formula C29H24N2 and a molecular weight of 400.53 g/mol. Its IUPAC name is 4-[3-(5-methylcyclohexa-1,5-dien-1-yl)phenyl]-2,6-diphenylpyrimidine.

Molecular Properties

Compound Name4-[3-(5-methylcyclohexa-1,5-dien-1-yl)phenyl]-2,6-diphenylpyrimidine
PubChem CID145110724
Molecular FormulaC29H24N2
Molecular Weight400.53 g/mol
Exact Mass400.19
IUPAC Name4-[3-(5-methylcyclohexa-1,5-dien-1-yl)phenyl]-2,6-diphenylpyrimidine
SMILESCC1=CC(c2cccc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)c2)=CCC1
InChIInChI=1S/C29H24N2/c1-21-10-8-15-24(18-21)25-16-9-17-26(19-25)28-20-27(22-11-4-2-5-12-22)30-29(31-28)23-13-6-3-7-14-23/h2-7,9,11-20H,8,10H2,1H3
InChIKeyBBLHKZWCFSUTDO-UHFFFAOYSA-N
XLogP7.60
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.53
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-methylphenyl)-4-phenyl-6-(3-phenylphenyl)pyrimidine
CID 129023209
2-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-4,6-diphenylpyrimidine
CID 141329081
ethane;4-(3-methylphenyl)-2,6-diphenylpyrimidine
CID 144569166
2,4-diphenyl-6-[3-[3-[6-phenyl-2-[3-(3-phenylphenyl)phenyl]pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine
CID 154613882
2,4-diphenyl-6-[4-[3-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine;bis(2,4-diphenyl-6-[4-[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine)
CID 163726860
2-[3-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]-4-phenyl-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 165105131
2,4-diphenyl-6-[4-[3-(3-phenylphenyl)phenyl]phenyl]pyrimidine
CID 58943731
2-(4-methylphenyl)-4-(5-phenylcyclohexa-1,5-dien-1-yl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 144646007
4-[3-(2,6-diphenyl-4-pyridinyl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-(4-methylphenyl)-2-phenylpyrimidine
CID 135243270
4-[3,5-bis[3-(4-methylphenyl)phenyl]phenyl]-2,6-diphenylpyrimidine;2-[3,5-bis[3-(4-methylphenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 159273767
2,4-diphenyl-6-[3-(4-pyridin-4-ylphenyl)phenyl]pyrimidine
CID 165168331
4-[3-(3,5-dimethylphenyl)phenyl]-2-[3-[3-(3,5-dimethylphenyl)phenyl]phenyl]-6-phenylpyrimidine
CID 59552862

Frequently Asked Questions

What is the IUPAC name of 4-[3-(5-methylcyclohexa-1,5-dien-1-yl)phenyl]-2,6-diphenylpyrimidine?
The IUPAC name of 4-[3-(5-methylcyclohexa-1,5-dien-1-yl)phenyl]-2,6-diphenylpyrimidine (CID 145110724) is 4-[3-(5-methylcyclohexa-1,5-dien-1-yl)phenyl]-2,6-diphenylpyrimidine.
What is the SMILES notation for 4-[3-(5-methylcyclohexa-1,5-dien-1-yl)phenyl]-2,6-diphenylpyrimidine?
The canonical SMILES for 4-[3-(5-methylcyclohexa-1,5-dien-1-yl)phenyl]-2,6-diphenylpyrimidine is CC1=CC(c2cccc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)c2)=CCC1.
What is the InChIKey of 4-[3-(5-methylcyclohexa-1,5-dien-1-yl)phenyl]-2,6-diphenylpyrimidine?
The InChIKey is BBLHKZWCFSUTDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N2/c1-21-10-8-15-24(18-21)25-16-9-17-26(19-25)28-20-27(22-11-4-2-5-12-22)30-29(31-28)23-13-6-3-7-14-23/h2-7,9,11-20H,8,10H2,1H3.
What are the key properties of 4-[3-(5-methylcyclohexa-1,5-dien-1-yl)phenyl]-2,6-diphenylpyrimidine?
4-[3-(5-methylcyclohexa-1,5-dien-1-yl)phenyl]-2,6-diphenylpyrimidine has a molecular weight of 400.53 g/mol, XLogP of 7.60, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(5-methylcyclohexa-1,5-dien-1-yl)phenyl]-2,6-diphenylpyrimidine is sourced from PubChem (CID 145110724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).