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

C31H36 — CID 58046186

IUPAC4-cyclohexa-1,5-dien-1-yl-7-[[4-(4-propylcyclohexyl)phenyl]methyl]-3aH-indene
SMILESCCCC1CCC(c2ccc(CC3=CC=C(C4=CCCC=C4)C4C=CC=C34)cc2)CC1
InChIInChI=1S/C31H36/c1-2-7-23-12-16-25(17-13-23)26-18-14-24(15-19-26)22-28-20-21-30(27-8-4-3-5-9-27)31-11-6-10-29(28)31/h4,6,8-11,14-15,18-21,23,25,31H,2-3,5,7,12-13,16-17,22H2,1H3
InChIKeyPHSLBRCUVHRLQL-UHFFFAOYSA-N
MW408.63 g/mol
LogP8.56
Rot. Bonds6

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

4-cyclohexa-1,5-dien-1-yl-7-[[4-(4-propylcyclohexyl)phenyl]methyl]-3aH-indene (PubChem CID 58046186) has the molecular formula C31H36 and a molecular weight of 408.63 g/mol. Its IUPAC name is 4-cyclohexa-1,5-dien-1-yl-7-[[4-(4-propylcyclohexyl)phenyl]methyl]-3aH-indene.

Molecular Properties

Compound Name4-cyclohexa-1,5-dien-1-yl-7-[[4-(4-propylcyclohexyl)phenyl]methyl]-3aH-indene
PubChem CID58046186
Molecular FormulaC31H36
Molecular Weight408.63 g/mol
Exact Mass408.28
IUPAC Name4-cyclohexa-1,5-dien-1-yl-7-[[4-(4-propylcyclohexyl)phenyl]methyl]-3aH-indene
SMILESCCCC1CCC(c2ccc(CC3=CC=C(C4=CCCC=C4)C4C=CC=C34)cc2)CC1
InChIInChI=1S/C31H36/c1-2-7-23-12-16-25(17-13-23)26-18-14-24(15-19-26)22-28-20-21-30(27-8-4-3-5-9-27)31-11-6-10-29(28)31/h4,6,8-11,14-15,18-21,23,25,31H,2-3,5,7,12-13,16-17,22H2,1H3
InChIKeyPHSLBRCUVHRLQL-UHFFFAOYSA-N
XLogP8.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.63
LogP ≤ 58.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

4-(4-ethylphenyl)-7-[[4-(4-pentan-3-ylcyclohexyl)phenyl]methyl]-3aH-indene
CID 58046266
4-[[4-(4-propylcyclohexyl)phenyl]methyl]aniline
CID 22420603
4-(3-ethylphenyl)-7-[[4-(4-pentan-3-ylcyclohexyl)phenyl]methyl]-3aH-indene
CID 58046160
1-methyl-4-[[4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]methyl]benzene
CID 58932728
1-(4-ethylcyclohexyl)-4-(4-propylcyclohexyl)benzene
CID 20538372
1-(cyclopentylmethyl)-4-(4-propylcyclohexyl)benzene
CID 71773137
2-[4-(4-propylcyclohexyl)phenyl]-5-(4-propylphenyl)-1,3-dioxane
CID 70410242
1-nonyl-4-(4-propylcyclohexyl)benzene
CID 20683431
(4-propylcyclohexyl)benzene
CID 155887669
4-(4-propylcyclohexyl)benzaldehyde
CID 14573359
1-ethyl-4-[2-[4-(4-propylcyclohexyl)phenyl]ethenyl]benzene
CID 141224926
2-[4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]acetic acid
CID 19026680

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexa-1,5-dien-1-yl-7-[[4-(4-propylcyclohexyl)phenyl]methyl]-3aH-indene?
The IUPAC name of 4-cyclohexa-1,5-dien-1-yl-7-[[4-(4-propylcyclohexyl)phenyl]methyl]-3aH-indene (CID 58046186) is 4-cyclohexa-1,5-dien-1-yl-7-[[4-(4-propylcyclohexyl)phenyl]methyl]-3aH-indene.
What is the SMILES notation for 4-cyclohexa-1,5-dien-1-yl-7-[[4-(4-propylcyclohexyl)phenyl]methyl]-3aH-indene?
The canonical SMILES for 4-cyclohexa-1,5-dien-1-yl-7-[[4-(4-propylcyclohexyl)phenyl]methyl]-3aH-indene is CCCC1CCC(c2ccc(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-propylcyclohexyl)phenyl]methyl]-3aH-indene?
The InChIKey is PHSLBRCUVHRLQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36/c1-2-7-23-12-16-25(17-13-23)26-18-14-24(15-19-26)22-28-20-21-30(27-8-4-3-5-9-27)31-11-6-10-29(28)31/h4,6,8-11,14-15,18-21,23,25,31H,2-3,5,7,12-13,16-17,22H2,1H3.
What are the key properties of 4-cyclohexa-1,5-dien-1-yl-7-[[4-(4-propylcyclohexyl)phenyl]methyl]-3aH-indene?
4-cyclohexa-1,5-dien-1-yl-7-[[4-(4-propylcyclohexyl)phenyl]methyl]-3aH-indene has a molecular weight of 408.63 g/mol, XLogP of 8.56, 6 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-propylcyclohexyl)phenyl]methyl]-3aH-indene is sourced from PubChem (CID 58046186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).