(4-methylphenyl)-[4-[2-[4-(4-propan-2-ylbenzoyl)phenyl]ethynyl]phenyl]methanone

C32H26O2 — CID 91278479

IUPAC(4-methylphenyl)-[4-[2-[4-(4-propan-2-ylbenzoyl)phenyl]ethynyl]phenyl]methanone
SMILESCc1ccc(C(=O)c2ccc(C#Cc3ccc(C(=O)c4ccc(C(C)C)cc4)cc3)cc2)cc1
InChIInChI=1S/C32H26O2/c1-22(2)26-18-20-30(21-19-26)32(34)29-16-10-25(11-17-29)7-6-24-8-14-28(15-9-24)31(33)27-12-4-23(3)5-13-27/h4-5,8-22H,1-3H3
InChIKeyBDEXYHLPQJWGBF-UHFFFAOYSA-N
MW442.56 g/mol
LogP6.98
Rot. Bonds5

About (4-methylphenyl)-[4-[2-[4-(4-propan-2-ylbenzoyl)phenyl]ethynyl]phenyl]methanone

(4-methylphenyl)-[4-[2-[4-(4-propan-2-ylbenzoyl)phenyl]ethynyl]phenyl]methanone (PubChem CID 91278479) has the molecular formula C32H26O2 and a molecular weight of 442.56 g/mol. Its IUPAC name is (4-methylphenyl)-[4-[2-[4-(4-propan-2-ylbenzoyl)phenyl]ethynyl]phenyl]methanone.

Molecular Properties

Compound Name(4-methylphenyl)-[4-[2-[4-(4-propan-2-ylbenzoyl)phenyl]ethynyl]phenyl]methanone
PubChem CID91278479
Molecular FormulaC32H26O2
Molecular Weight442.56 g/mol
Exact Mass442.19
IUPAC Name(4-methylphenyl)-[4-[2-[4-(4-propan-2-ylbenzoyl)phenyl]ethynyl]phenyl]methanone
SMILESCc1ccc(C(=O)c2ccc(C#Cc3ccc(C(=O)c4ccc(C(C)C)cc4)cc3)cc2)cc1
InChIInChI=1S/C32H26O2/c1-22(2)26-18-20-30(21-19-26)32(34)29-16-10-25(11-17-29)7-6-24-8-14-28(15-9-24)31(33)27-12-4-23(3)5-13-27/h4-5,8-22H,1-3H3
InChIKeyBDEXYHLPQJWGBF-UHFFFAOYSA-N
XLogP6.98
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.56
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Benz(a)anthracene-7,12-dione
CID 17253
1,4-Bis(phenylglyoxaloyl)benzene
CID 137905
4-Benzoylbiphenyl
CID 75040
1,2-Bis(4-methylphenyl)-1,2-ethanedione
CID 76996
Anthra(9,1,2-cde)benzo(rst)pentaphene-5,10-dione
CID 8317
5,12-Naphthacenedione
CID 14160
2,3,4,5-Tetraphenyl-2,4-cyclopentadien-1-one
CID 68068
4,5-Pyrenedione
CID 160814
4,4'-Diacetylbibenzyl
CID 13100
1,3,5-Triphenyl-1,5-pentadione
CID 138708
1,4-Dibenzoylbenzene
CID 76395
Methanone, 1,1'-(1,5-naphthalenediyl)bis(1-phenyl-
CID 66525

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)-[4-[2-[4-(4-propan-2-ylbenzoyl)phenyl]ethynyl]phenyl]methanone?
The IUPAC name of (4-methylphenyl)-[4-[2-[4-(4-propan-2-ylbenzoyl)phenyl]ethynyl]phenyl]methanone (CID 91278479) is (4-methylphenyl)-[4-[2-[4-(4-propan-2-ylbenzoyl)phenyl]ethynyl]phenyl]methanone.
What is the SMILES notation for (4-methylphenyl)-[4-[2-[4-(4-propan-2-ylbenzoyl)phenyl]ethynyl]phenyl]methanone?
The canonical SMILES for (4-methylphenyl)-[4-[2-[4-(4-propan-2-ylbenzoyl)phenyl]ethynyl]phenyl]methanone is Cc1ccc(C(=O)c2ccc(C#Cc3ccc(C(=O)c4ccc(C(C)C)cc4)cc3)cc2)cc1.
What is the InChIKey of (4-methylphenyl)-[4-[2-[4-(4-propan-2-ylbenzoyl)phenyl]ethynyl]phenyl]methanone?
The InChIKey is BDEXYHLPQJWGBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26O2/c1-22(2)26-18-20-30(21-19-26)32(34)29-16-10-25(11-17-29)7-6-24-8-14-28(15-9-24)31(33)27-12-4-23(3)5-13-27/h4-5,8-22H,1-3H3.
What are the key properties of (4-methylphenyl)-[4-[2-[4-(4-propan-2-ylbenzoyl)phenyl]ethynyl]phenyl]methanone?
(4-methylphenyl)-[4-[2-[4-(4-propan-2-ylbenzoyl)phenyl]ethynyl]phenyl]methanone has a molecular weight of 442.56 g/mol, XLogP of 6.98, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)-[4-[2-[4-(4-propan-2-ylbenzoyl)phenyl]ethynyl]phenyl]methanone is sourced from PubChem (CID 91278479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).