4-cyclohexa-1,5-dien-1-yl-7-[[4-[4-(4-methylphenyl)butyl]phenyl]methyl]-3aH-indene

C33H34 — CID 58046256

IUPAC4-cyclohexa-1,5-dien-1-yl-7-[[4-[4-(4-methylphenyl)butyl]phenyl]methyl]-3aH-indene
SMILESCc1ccc(CCCCc2ccc(CC3=CC=C(C4=CCCC=C4)C4C=CC=C34)cc2)cc1
InChIInChI=1S/C33H34/c1-25-14-16-26(17-15-25)8-5-6-9-27-18-20-28(21-19-27)24-30-22-23-32(29-10-3-2-4-11-29)33-13-7-12-31(30)33/h3,7,10-23,33H,2,4-6,8-9,24H2,1H3
InChIKeyZBFSEWGAIWGHGG-UHFFFAOYSA-N
MW430.64 g/mol
LogP8.36
Rot. Bonds8

About 4-cyclohexa-1,5-dien-1-yl-7-[[4-[4-(4-methylphenyl)butyl]phenyl]methyl]-3aH-indene

4-cyclohexa-1,5-dien-1-yl-7-[[4-[4-(4-methylphenyl)butyl]phenyl]methyl]-3aH-indene (PubChem CID 58046256) has the molecular formula C33H34 and a molecular weight of 430.64 g/mol. Its IUPAC name is 4-cyclohexa-1,5-dien-1-yl-7-[[4-[4-(4-methylphenyl)butyl]phenyl]methyl]-3aH-indene.

Molecular Properties

Compound Name4-cyclohexa-1,5-dien-1-yl-7-[[4-[4-(4-methylphenyl)butyl]phenyl]methyl]-3aH-indene
PubChem CID58046256
Molecular FormulaC33H34
Molecular Weight430.64 g/mol
Exact Mass430.27
IUPAC Name4-cyclohexa-1,5-dien-1-yl-7-[[4-[4-(4-methylphenyl)butyl]phenyl]methyl]-3aH-indene
SMILESCc1ccc(CCCCc2ccc(CC3=CC=C(C4=CCCC=C4)C4C=CC=C34)cc2)cc1
InChIInChI=1S/C33H34/c1-25-14-16-26(17-15-25)8-5-6-9-27-18-20-28(21-19-27)24-30-22-23-32(29-10-3-2-4-11-29)33-13-7-12-31(30)33/h3,7,10-23,33H,2,4-6,8-9,24H2,1H3
InChIKeyZBFSEWGAIWGHGG-UHFFFAOYSA-N
XLogP8.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.64
LogP ≤ 58.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

4-cyclohexa-1,5-dien-1-yl-7-[[4-(3-cyclopentylpropyl)phenyl]methyl]-3aH-indene
CID 58046196
4-cyclohexa-1,5-dien-1-yl-7-[[4-(4-propylcyclohexyl)phenyl]methyl]-3aH-indene
CID 58046186
2-[[4-[(7-cyclohexa-1,5-dien-1-yl-7aH-inden-4-yl)methyl]phenyl]methyl]-1,2,3,4-tetrahydronaphthalene
CID 58046137
7-[(4-cyclohexyl-3-methylphenyl)methyl]-4-(4-propylphenyl)-3aH-indene
CID 58046183
1-methyl-4-[2-[4-[4-(4-methylphenyl)butyl]phenyl]ethyl]benzene
CID 4174966
4-(4-ethylphenyl)-7-[[4-(4-pentan-3-ylcyclohexyl)phenyl]methyl]-3aH-indene
CID 58046266
ethyl (2R)-5-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-methylpentanoate
CID 126672031
acetaldehyde;1-cyclohexa-1,5-dien-1-yl-4-methylbenzene;propane
CID 168915570
CID 174113391
CID 174113391
1-methyl-4-[9-[9-(4-methylphenyl)nonoxy]nonyl]benzene
CID 141394605
1-cyclohexa-1,5-dien-1-yl-4-(iodomethyl)benzene
CID 70308724
2-(2-cyclohexa-1,5-dien-1-yl-1,3-oxazol-4-yl)-1,3-bis(4-methylphenyl)propan-2-ol
CID 146462269

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexa-1,5-dien-1-yl-7-[[4-[4-(4-methylphenyl)butyl]phenyl]methyl]-3aH-indene?
The IUPAC name of 4-cyclohexa-1,5-dien-1-yl-7-[[4-[4-(4-methylphenyl)butyl]phenyl]methyl]-3aH-indene (CID 58046256) is 4-cyclohexa-1,5-dien-1-yl-7-[[4-[4-(4-methylphenyl)butyl]phenyl]methyl]-3aH-indene.
What is the SMILES notation for 4-cyclohexa-1,5-dien-1-yl-7-[[4-[4-(4-methylphenyl)butyl]phenyl]methyl]-3aH-indene?
The canonical SMILES for 4-cyclohexa-1,5-dien-1-yl-7-[[4-[4-(4-methylphenyl)butyl]phenyl]methyl]-3aH-indene is Cc1ccc(CCCCc2ccc(CC3=CC=C(C4=CCCC=C4)C4C=CC=C34)cc2)cc1.
What is the InChIKey of 4-cyclohexa-1,5-dien-1-yl-7-[[4-[4-(4-methylphenyl)butyl]phenyl]methyl]-3aH-indene?
The InChIKey is ZBFSEWGAIWGHGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34/c1-25-14-16-26(17-15-25)8-5-6-9-27-18-20-28(21-19-27)24-30-22-23-32(29-10-3-2-4-11-29)33-13-7-12-31(30)33/h3,7,10-23,33H,2,4-6,8-9,24H2,1H3.
What are the key properties of 4-cyclohexa-1,5-dien-1-yl-7-[[4-[4-(4-methylphenyl)butyl]phenyl]methyl]-3aH-indene?
4-cyclohexa-1,5-dien-1-yl-7-[[4-[4-(4-methylphenyl)butyl]phenyl]methyl]-3aH-indene has a molecular weight of 430.64 g/mol, XLogP of 8.36, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexa-1,5-dien-1-yl-7-[[4-[4-(4-methylphenyl)butyl]phenyl]methyl]-3aH-indene is sourced from PubChem (CID 58046256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).