4-[2-(2-methyl-4,6-diphenylbenzoyl)-3,5-diphenylphenyl]-1-phenylbut-3-en-1-one

C48H36O2 — CID 3727587

IUPAC4-[2-(2-methyl-4,6-diphenylbenzoyl)-3,5-diphenylphenyl]-1-phenylbut-3-en-1-one
SMILESCc1cc(-c2ccccc2)cc(-c2ccccc2)c1C(=O)c1c(C=CCC(=O)c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1
InChIInChI=1S/C48H36O2/c1-34-30-41(35-18-7-2-8-19-35)32-43(37-22-11-4-12-23-37)46(34)48(50)47-40(28-17-29-45(49)39-26-15-6-16-27-39)31-42(36-20-9-3-10-21-36)33-44(47)38-24-13-5-14-25-38/h2-28,30-33H,29H2,1H3
InChIKeyFTBRLPUYFHUKSN-UHFFFAOYSA-N
MW644.81 g/mol
LogP12.18
Rot. Bonds10

About 4-[2-(2-methyl-4,6-diphenylbenzoyl)-3,5-diphenylphenyl]-1-phenylbut-3-en-1-one

4-[2-(2-methyl-4,6-diphenylbenzoyl)-3,5-diphenylphenyl]-1-phenylbut-3-en-1-one (PubChem CID 3727587) has the molecular formula C48H36O2 and a molecular weight of 644.81 g/mol. Its IUPAC name is 4-[2-(2-methyl-4,6-diphenylbenzoyl)-3,5-diphenylphenyl]-1-phenylbut-3-en-1-one.

Molecular Properties

Compound Name4-[2-(2-methyl-4,6-diphenylbenzoyl)-3,5-diphenylphenyl]-1-phenylbut-3-en-1-one
PubChem CID3727587
Molecular FormulaC48H36O2
Molecular Weight644.81 g/mol
Exact Mass644.27
IUPAC Name4-[2-(2-methyl-4,6-diphenylbenzoyl)-3,5-diphenylphenyl]-1-phenylbut-3-en-1-one
SMILESCc1cc(-c2ccccc2)cc(-c2ccccc2)c1C(=O)c1c(C=CCC(=O)c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1
InChIInChI=1S/C48H36O2/c1-34-30-41(35-18-7-2-8-19-35)32-43(37-22-11-4-12-23-37)46(34)48(50)47-40(28-17-29-45(49)39-26-15-6-16-27-39)31-42(36-20-9-3-10-21-36)33-44(47)38-24-13-5-14-25-38/h2-28,30-33H,29H2,1H3
InChIKeyFTBRLPUYFHUKSN-UHFFFAOYSA-N
XLogP12.18
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.81
LogP ≤ 512.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-methyl-4,6-diphenylbenzoyl)-3,5-diphenylphenyl]-1-phenylbut-3-en-1-one?
The IUPAC name of 4-[2-(2-methyl-4,6-diphenylbenzoyl)-3,5-diphenylphenyl]-1-phenylbut-3-en-1-one (CID 3727587) is 4-[2-(2-methyl-4,6-diphenylbenzoyl)-3,5-diphenylphenyl]-1-phenylbut-3-en-1-one.
What is the SMILES notation for 4-[2-(2-methyl-4,6-diphenylbenzoyl)-3,5-diphenylphenyl]-1-phenylbut-3-en-1-one?
The canonical SMILES for 4-[2-(2-methyl-4,6-diphenylbenzoyl)-3,5-diphenylphenyl]-1-phenylbut-3-en-1-one is Cc1cc(-c2ccccc2)cc(-c2ccccc2)c1C(=O)c1c(C=CCC(=O)c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1.
What is the InChIKey of 4-[2-(2-methyl-4,6-diphenylbenzoyl)-3,5-diphenylphenyl]-1-phenylbut-3-en-1-one?
The InChIKey is FTBRLPUYFHUKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H36O2/c1-34-30-41(35-18-7-2-8-19-35)32-43(37-22-11-4-12-23-37)46(34)48(50)47-40(28-17-29-45(49)39-26-15-6-16-27-39)31-42(36-20-9-3-10-21-36)33-44(47)38-24-13-5-14-25-38/h2-28,30-33H,29H2,1H3.
What are the key properties of 4-[2-(2-methyl-4,6-diphenylbenzoyl)-3,5-diphenylphenyl]-1-phenylbut-3-en-1-one?
4-[2-(2-methyl-4,6-diphenylbenzoyl)-3,5-diphenylphenyl]-1-phenylbut-3-en-1-one has a molecular weight of 644.81 g/mol, XLogP of 12.18, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-methyl-4,6-diphenylbenzoyl)-3,5-diphenylphenyl]-1-phenylbut-3-en-1-one is sourced from PubChem (CID 3727587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).