4-(4-chlorocyclohexa-1,5-dien-1-yl)-2-phenyl-6-(4-phenylphenyl)pyrimidine

C28H21ClN2 — CID 146352346

IUPAC4-(4-chlorocyclohexa-1,5-dien-1-yl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
SMILESClC1C=CC(c2cc(-c3ccc(-c4ccccc4)cc3)nc(-c3ccccc3)n2)=CC1
InChIInChI=1S/C28H21ClN2/c29-25-17-15-23(16-18-25)27-19-26(30-28(31-27)24-9-5-2-6-10-24)22-13-11-21(12-14-22)20-7-3-1-4-8-20/h1-17,19,25H,18H2
InChIKeyZLAZHQLEUNOIIN-UHFFFAOYSA-N
MW420.94 g/mol
LogP7.43
Rot. Bonds4

About 4-(4-chlorocyclohexa-1,5-dien-1-yl)-2-phenyl-6-(4-phenylphenyl)pyrimidine

4-(4-chlorocyclohexa-1,5-dien-1-yl)-2-phenyl-6-(4-phenylphenyl)pyrimidine (PubChem CID 146352346) has the molecular formula C28H21ClN2 and a molecular weight of 420.94 g/mol. Its IUPAC name is 4-(4-chlorocyclohexa-1,5-dien-1-yl)-2-phenyl-6-(4-phenylphenyl)pyrimidine.

Molecular Properties

Compound Name4-(4-chlorocyclohexa-1,5-dien-1-yl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
PubChem CID146352346
Molecular FormulaC28H21ClN2
Molecular Weight420.94 g/mol
Exact Mass420.14
IUPAC Name4-(4-chlorocyclohexa-1,5-dien-1-yl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
SMILESClC1C=CC(c2cc(-c3ccc(-c4ccccc4)cc3)nc(-c3ccccc3)n2)=CC1
InChIInChI=1S/C28H21ClN2/c29-25-17-15-23(16-18-25)27-19-26(30-28(31-27)24-9-5-2-6-10-24)22-13-11-21(12-14-22)20-7-3-1-4-8-20/h1-17,19,25H,18H2
InChIKeyZLAZHQLEUNOIIN-UHFFFAOYSA-N
XLogP7.43
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.94
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-phenyl-4,6-bis(4-phenylphenyl)pyrimidine
CID 58604250
2-[4-[6-[4-(1,3-benzothiazol-2-yl)cyclohexa-1,5-dien-1-yl]-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzothiazole
CID 170047525
2-methyl-4-(4-methylcyclohexa-1,5-dien-1-yl)-6-phenylpyrimidine
CID 138509773
4-[4-[7-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-2-yl]phenyl]-2,6-diphenylpyrimidine
CID 118133256
9-[4-[4-[3-(4,6-diphenylpyrimidin-2-yl)-5-phenylphenyl]phenyl]cyclohexa-2,4-dien-1-yl]carbazole
CID 143099598
2,4-diphenyl-6-[4-[3-(3-phenylphenyl)phenyl]phenyl]pyrimidine
CID 58943731
4,6-bis(4-phenylphenyl)-2-[4-(2,4,5-triphenylphenyl)phenyl]pyrimidine
CID 175754260
2-[4-[4-methyl-3-[2-[2-(2-methylphenyl)phenyl]phenyl]phenyl]cyclohexa-2,4-dien-1-yl]-4,6-bis(4-phenylphenyl)pyrimidine
CID 130380039
4-(4-methylcyclohexa-1,5-dien-1-yl)-6-(4-phenylphenyl)-2-[3-phenyl-5-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]pyrimidine
CID 163523886
4-bromo-6-phenyl-2-(4-phenylphenyl)pyrimidine
CID 122657844
2,4-diphenyl-6-[3-[4-[2-phenyl-6-[4-(3-phenylphenyl)phenyl]pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine;2,4-diphenyl-6-[3-[4-[2-phenyl-6-[4-(4-phenylphenyl)phenyl]pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine;2,4-diphenyl-6-[3-[4-[6-phenyl-2-[3-(4-phenylphenyl)phenyl]pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine;2-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-phenyl-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazine;2-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 163428819
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

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorocyclohexa-1,5-dien-1-yl)-2-phenyl-6-(4-phenylphenyl)pyrimidine?
The IUPAC name of 4-(4-chlorocyclohexa-1,5-dien-1-yl)-2-phenyl-6-(4-phenylphenyl)pyrimidine (CID 146352346) is 4-(4-chlorocyclohexa-1,5-dien-1-yl)-2-phenyl-6-(4-phenylphenyl)pyrimidine.
What is the SMILES notation for 4-(4-chlorocyclohexa-1,5-dien-1-yl)-2-phenyl-6-(4-phenylphenyl)pyrimidine?
The canonical SMILES for 4-(4-chlorocyclohexa-1,5-dien-1-yl)-2-phenyl-6-(4-phenylphenyl)pyrimidine is ClC1C=CC(c2cc(-c3ccc(-c4ccccc4)cc3)nc(-c3ccccc3)n2)=CC1.
What is the InChIKey of 4-(4-chlorocyclohexa-1,5-dien-1-yl)-2-phenyl-6-(4-phenylphenyl)pyrimidine?
The InChIKey is ZLAZHQLEUNOIIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClN2/c29-25-17-15-23(16-18-25)27-19-26(30-28(31-27)24-9-5-2-6-10-24)22-13-11-21(12-14-22)20-7-3-1-4-8-20/h1-17,19,25H,18H2.
What are the key properties of 4-(4-chlorocyclohexa-1,5-dien-1-yl)-2-phenyl-6-(4-phenylphenyl)pyrimidine?
4-(4-chlorocyclohexa-1,5-dien-1-yl)-2-phenyl-6-(4-phenylphenyl)pyrimidine has a molecular weight of 420.94 g/mol, XLogP of 7.43, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorocyclohexa-1,5-dien-1-yl)-2-phenyl-6-(4-phenylphenyl)pyrimidine is sourced from PubChem (CID 146352346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).