2-[4-(7-bromoheptan-2-yl)phenyl]-3-[4-[2-[4-(7-bromoheptan-2-yl)phenyl]-3-oxo-5-phenylcyclopenta-1,4-dien-1-yl]phenyl]-4-phenylcyclopenta-2,4-dien-1-one

C54H52Br2O2 — CID 169069310

IUPAC2-[4-(7-bromoheptan-2-yl)phenyl]-3-[4-[2-[4-(7-bromoheptan-2-yl)phenyl]-3-oxo-5-phenylcyclopenta-1,4-dien-1-yl]phenyl]-4-phenylcyclopenta-2,4-dien-1-one
SMILESCC(CCCCCBr)c1ccc(C2=C(c3ccc(C4=C(c5ccc(C(C)CCCCCBr)cc5)C(=O)C=C4c4ccccc4)cc3)C(c3ccccc3)=CC2=O)cc1
InChIInChI=1S/C54H52Br2O2/c1-37(15-7-5-13-33-55)39-21-25-45(26-22-39)53-49(57)35-47(41-17-9-3-10-18-41)51(53)43-29-31-44(32-30-43)52-48(42-19-11-4-12-20-42)36-50(58)54(52)46-27-23-40(24-28-46)38(2)16-8-6-14-34-56/h3-4,9-12,17-32,35-38H,5-8,13-16,33-34H2,1-2H3
InChIKeyHESKOGCTDSVEML-UHFFFAOYSA-N
MW892.82 g/mol
LogP14.96
Rot. Bonds18

About 2-[4-(7-bromoheptan-2-yl)phenyl]-3-[4-[2-[4-(7-bromoheptan-2-yl)phenyl]-3-oxo-5-phenylcyclopenta-1,4-dien-1-yl]phenyl]-4-phenylcyclopenta-2,4-dien-1-one

2-[4-(7-bromoheptan-2-yl)phenyl]-3-[4-[2-[4-(7-bromoheptan-2-yl)phenyl]-3-oxo-5-phenylcyclopenta-1,4-dien-1-yl]phenyl]-4-phenylcyclopenta-2,4-dien-1-one (PubChem CID 169069310) has the molecular formula C54H52Br2O2 and a molecular weight of 892.82 g/mol. Its IUPAC name is 2-[4-(7-bromoheptan-2-yl)phenyl]-3-[4-[2-[4-(7-bromoheptan-2-yl)phenyl]-3-oxo-5-phenylcyclopenta-1,4-dien-1-yl]phenyl]-4-phenylcyclopenta-2,4-dien-1-one.

Molecular Properties

Compound Name2-[4-(7-bromoheptan-2-yl)phenyl]-3-[4-[2-[4-(7-bromoheptan-2-yl)phenyl]-3-oxo-5-phenylcyclopenta-1,4-dien-1-yl]phenyl]-4-phenylcyclopenta-2,4-dien-1-one
PubChem CID169069310
Molecular FormulaC54H52Br2O2
Molecular Weight892.82 g/mol
Exact Mass890.23
IUPAC Name2-[4-(7-bromoheptan-2-yl)phenyl]-3-[4-[2-[4-(7-bromoheptan-2-yl)phenyl]-3-oxo-5-phenylcyclopenta-1,4-dien-1-yl]phenyl]-4-phenylcyclopenta-2,4-dien-1-one
SMILESCC(CCCCCBr)c1ccc(C2=C(c3ccc(C4=C(c5ccc(C(C)CCCCCBr)cc5)C(=O)C=C4c4ccccc4)cc3)C(c3ccccc3)=CC2=O)cc1
InChIInChI=1S/C54H52Br2O2/c1-37(15-7-5-13-33-55)39-21-25-45(26-22-39)53-49(57)35-47(41-17-9-3-10-18-41)51(53)43-29-31-44(32-30-43)52-48(42-19-11-4-12-20-42)36-50(58)54(52)46-27-23-40(24-28-46)38(2)16-8-6-14-34-56/h3-4,9-12,17-32,35-38H,5-8,13-16,33-34H2,1-2H3
InChIKeyHESKOGCTDSVEML-UHFFFAOYSA-N
XLogP14.96
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500892.82
LogP ≤ 514.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[4-(7-bromoheptan-2-yl)phenyl]-3-[4-[2-[4-(7-bromoheptan-2-yl)phenyl]-3-oxo-5-phenylcyclopenta-1,4-dien-1-yl]phenyl]-4-phenylcyclopenta-2,4-dien-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-hexan-2-yl-4-phenylbenzene
CID 57161678
1-[(2R)-1-bromopropan-2-yl]-4-phenylbenzene
CID 124511270
2,14-diphenylpentadecan-8-ol
CID 71175182
(1-ethyl-9-phenyldecyl)benzene
CID 154659486
sulfuric acid;tridecan-2-ylbenzene
CID 70428622
4-[4-(4-bromobutoxy)-3-phenylphenyl]pentanoic acid
CID 174335614
3-bromo-2,5-diphenylcyclohexa-2,5-diene-1,4-dione
CID 150862590
6-phenylhexan-2-ylbenzene
CID 19704587
barium(2+);bis(17-phenyloctadecanoate)
CID 101320102
tridec-12-en-2-ylbenzene
CID 140694820
undec-10-en-2-ylbenzene
CID 140694797
N-(6-bromohexyl)-2-phenylpropane-1-sulfonamide
CID 107848755

Frequently Asked Questions

What is the IUPAC name of 2-[4-(7-bromoheptan-2-yl)phenyl]-3-[4-[2-[4-(7-bromoheptan-2-yl)phenyl]-3-oxo-5-phenylcyclopenta-1,4-dien-1-yl]phenyl]-4-phenylcyclopenta-2,4-dien-1-one?
The IUPAC name of 2-[4-(7-bromoheptan-2-yl)phenyl]-3-[4-[2-[4-(7-bromoheptan-2-yl)phenyl]-3-oxo-5-phenylcyclopenta-1,4-dien-1-yl]phenyl]-4-phenylcyclopenta-2,4-dien-1-one (CID 169069310) is 2-[4-(7-bromoheptan-2-yl)phenyl]-3-[4-[2-[4-(7-bromoheptan-2-yl)phenyl]-3-oxo-5-phenylcyclopenta-1,4-dien-1-yl]phenyl]-4-phenylcyclopenta-2,4-dien-1-one.
What is the SMILES notation for 2-[4-(7-bromoheptan-2-yl)phenyl]-3-[4-[2-[4-(7-bromoheptan-2-yl)phenyl]-3-oxo-5-phenylcyclopenta-1,4-dien-1-yl]phenyl]-4-phenylcyclopenta-2,4-dien-1-one?
The canonical SMILES for 2-[4-(7-bromoheptan-2-yl)phenyl]-3-[4-[2-[4-(7-bromoheptan-2-yl)phenyl]-3-oxo-5-phenylcyclopenta-1,4-dien-1-yl]phenyl]-4-phenylcyclopenta-2,4-dien-1-one is CC(CCCCCBr)c1ccc(C2=C(c3ccc(C4=C(c5ccc(C(C)CCCCCBr)cc5)C(=O)C=C4c4ccccc4)cc3)C(c3ccccc3)=CC2=O)cc1.
What is the InChIKey of 2-[4-(7-bromoheptan-2-yl)phenyl]-3-[4-[2-[4-(7-bromoheptan-2-yl)phenyl]-3-oxo-5-phenylcyclopenta-1,4-dien-1-yl]phenyl]-4-phenylcyclopenta-2,4-dien-1-one?
The InChIKey is HESKOGCTDSVEML-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H52Br2O2/c1-37(15-7-5-13-33-55)39-21-25-45(26-22-39)53-49(57)35-47(41-17-9-3-10-18-41)51(53)43-29-31-44(32-30-43)52-48(42-19-11-4-12-20-42)36-50(58)54(52)46-27-23-40(24-28-46)38(2)16-8-6-14-34-56/h3-4,9-12,17-32,35-38H,5-8,13-16,33-34H2,1-2H3.
What are the key properties of 2-[4-(7-bromoheptan-2-yl)phenyl]-3-[4-[2-[4-(7-bromoheptan-2-yl)phenyl]-3-oxo-5-phenylcyclopenta-1,4-dien-1-yl]phenyl]-4-phenylcyclopenta-2,4-dien-1-one?
2-[4-(7-bromoheptan-2-yl)phenyl]-3-[4-[2-[4-(7-bromoheptan-2-yl)phenyl]-3-oxo-5-phenylcyclopenta-1,4-dien-1-yl]phenyl]-4-phenylcyclopenta-2,4-dien-1-one has a molecular weight of 892.82 g/mol, XLogP of 14.96, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(7-bromoheptan-2-yl)phenyl]-3-[4-[2-[4-(7-bromoheptan-2-yl)phenyl]-3-oxo-5-phenylcyclopenta-1,4-dien-1-yl]phenyl]-4-phenylcyclopenta-2,4-dien-1-one is sourced from PubChem (CID 169069310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).