4-[4-[(3Z)-4-(2-methylnaphthalen-1-yl)-4-phenylbuta-1,3-dien-2-yl]phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine

C49H36N2 — CID 166796424

IUPAC4-[4-[(3Z)-4-(2-methylnaphthalen-1-yl)-4-phenylbuta-1,3-dien-2-yl]phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
SMILESC=C(/C=C(/c1ccccc1)c1c(C)ccc2ccccc12)c1ccc(-c2cc(-c3ccc(-c4ccccc4)cc3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C49H36N2/c1-34-22-23-40-18-12-13-21-44(40)48(34)45(39-16-8-4-9-17-39)32-35(2)36-24-28-41(29-25-36)46-33-47(51-49(50-46)43-19-10-5-11-20-43)42-30-26-38(27-31-42)37-14-6-3-7-15-37/h3-33H,2H2,1H3/b45-32-
InChIKeyWSKCELJFBFKBBC-CCKYQJAJSA-N
MW652.84 g/mol
LogP12.75
Rot. Bonds8

About 4-[4-[(3Z)-4-(2-methylnaphthalen-1-yl)-4-phenylbuta-1,3-dien-2-yl]phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine

4-[4-[(3Z)-4-(2-methylnaphthalen-1-yl)-4-phenylbuta-1,3-dien-2-yl]phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine (PubChem CID 166796424) has the molecular formula C49H36N2 and a molecular weight of 652.84 g/mol. Its IUPAC name is 4-[4-[(3Z)-4-(2-methylnaphthalen-1-yl)-4-phenylbuta-1,3-dien-2-yl]phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine.

Molecular Properties

Compound Name4-[4-[(3Z)-4-(2-methylnaphthalen-1-yl)-4-phenylbuta-1,3-dien-2-yl]phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
PubChem CID166796424
Molecular FormulaC49H36N2
Molecular Weight652.84 g/mol
Exact Mass652.29
IUPAC Name4-[4-[(3Z)-4-(2-methylnaphthalen-1-yl)-4-phenylbuta-1,3-dien-2-yl]phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
SMILESC=C(/C=C(/c1ccccc1)c1c(C)ccc2ccccc12)c1ccc(-c2cc(-c3ccc(-c4ccccc4)cc3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C49H36N2/c1-34-22-23-40-18-12-13-21-44(40)48(34)45(39-16-8-4-9-17-39)32-35(2)36-24-28-41(29-25-36)46-33-47(51-49(50-46)43-19-10-5-11-20-43)42-30-26-38(27-31-42)37-14-6-3-7-15-37/h3-33H,2H2,1H3/b45-32-
InChIKeyWSKCELJFBFKBBC-CCKYQJAJSA-N
XLogP12.75
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.84
LogP ≤ 512.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(11,11-dimethylbenzo[a]fluoren-9-yl)-6-phenyl-2-(4-phenylphenyl)pyrimidine
CID 146632846
(Z)-3-[7-[4-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]phenyl]naphthalen-1-yl]-1,3-diphenylprop-2-en-1-imine
CID 166568910
2-phenyl-4,6-bis(4-phenylphenyl)pyrimidine
CID 58604250
2-[2-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 170277591
1-phenyl-3-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]benzo[f]quinoline
CID 146185311
4-[4-[4-(11,11-dimethylbenzo[a]fluoren-9-yl)naphthalen-1-yl]naphthalen-1-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 168779475
2-(2-methylnaphthalen-1-yl)-4,6-diphenyl-1,3,5-triazine
CID 166656403
4-[4-(11,11-dimethylbenzo[a]fluoren-9-yl)naphthalen-1-yl]-2,6-diphenylpyrimidine
CID 168776957
2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzo[h]quinoline
CID 129265511
2,4-diphenyl-6-[1-[4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]naphthalen-2-yl]-1,3,5-triazine
CID 129101509
4-anthracen-9-yl-6-[4-[4-(6-anthracen-9-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-2-phenylpyrimidine
CID 88557909
2-[4-(11,11-dimethylbenzo[a]fluoren-9-yl)naphthalen-1-yl]-4,6-diphenylpyrimidine
CID 168779094

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3Z)-4-(2-methylnaphthalen-1-yl)-4-phenylbuta-1,3-dien-2-yl]phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine?
The IUPAC name of 4-[4-[(3Z)-4-(2-methylnaphthalen-1-yl)-4-phenylbuta-1,3-dien-2-yl]phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine (CID 166796424) is 4-[4-[(3Z)-4-(2-methylnaphthalen-1-yl)-4-phenylbuta-1,3-dien-2-yl]phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine.
What is the SMILES notation for 4-[4-[(3Z)-4-(2-methylnaphthalen-1-yl)-4-phenylbuta-1,3-dien-2-yl]phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine?
The canonical SMILES for 4-[4-[(3Z)-4-(2-methylnaphthalen-1-yl)-4-phenylbuta-1,3-dien-2-yl]phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine is C=C(/C=C(/c1ccccc1)c1c(C)ccc2ccccc12)c1ccc(-c2cc(-c3ccc(-c4ccccc4)cc3)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 4-[4-[(3Z)-4-(2-methylnaphthalen-1-yl)-4-phenylbuta-1,3-dien-2-yl]phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine?
The InChIKey is WSKCELJFBFKBBC-CCKYQJAJSA-N. The full InChI is InChI=1S/C49H36N2/c1-34-22-23-40-18-12-13-21-44(40)48(34)45(39-16-8-4-9-17-39)32-35(2)36-24-28-41(29-25-36)46-33-47(51-49(50-46)43-19-10-5-11-20-43)42-30-26-38(27-31-42)37-14-6-3-7-15-37/h3-33H,2H2,1H3/b45-32-.
What are the key properties of 4-[4-[(3Z)-4-(2-methylnaphthalen-1-yl)-4-phenylbuta-1,3-dien-2-yl]phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine?
4-[4-[(3Z)-4-(2-methylnaphthalen-1-yl)-4-phenylbuta-1,3-dien-2-yl]phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine has a molecular weight of 652.84 g/mol, XLogP of 12.75, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3Z)-4-(2-methylnaphthalen-1-yl)-4-phenylbuta-1,3-dien-2-yl]phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine is sourced from PubChem (CID 166796424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).