6-phenyl-3,3-bis(4-propylcyclohexyl)cyclohexa-1,4-diene

C30H44 — CID 173386390

IUPAC6-phenyl-3,3-bis(4-propylcyclohexyl)cyclohexa-1,4-diene
SMILESCCCC1CCC(C2(C3CCC(CCC)CC3)C=CC(c3ccccc3)C=C2)CC1
InChIInChI=1S/C30H44/c1-3-8-24-12-16-28(17-13-24)30(29-18-14-25(9-4-2)15-19-29)22-20-27(21-23-30)26-10-6-5-7-11-26/h5-7,10-11,20-25,27-29H,3-4,8-9,12-19H2,1-2H3
InChIKeyHDILATMEBRJVCM-UHFFFAOYSA-N
MW404.68 g/mol
LogP9.10
Rot. Bonds7

About 6-phenyl-3,3-bis(4-propylcyclohexyl)cyclohexa-1,4-diene

6-phenyl-3,3-bis(4-propylcyclohexyl)cyclohexa-1,4-diene (PubChem CID 173386390) has the molecular formula C30H44 and a molecular weight of 404.68 g/mol. Its IUPAC name is 6-phenyl-3,3-bis(4-propylcyclohexyl)cyclohexa-1,4-diene.

Molecular Properties

Compound Name6-phenyl-3,3-bis(4-propylcyclohexyl)cyclohexa-1,4-diene
PubChem CID173386390
Molecular FormulaC30H44
Molecular Weight404.68 g/mol
Exact Mass404.34
IUPAC Name6-phenyl-3,3-bis(4-propylcyclohexyl)cyclohexa-1,4-diene
SMILESCCCC1CCC(C2(C3CCC(CCC)CC3)C=CC(c3ccccc3)C=C2)CC1
InChIInChI=1S/C30H44/c1-3-8-24-12-16-28(17-13-24)30(29-18-14-25(9-4-2)15-19-29)22-20-27(21-23-30)26-10-6-5-7-11-26/h5-7,10-11,20-25,27-29H,3-4,8-9,12-19H2,1-2H3
InChIKeyHDILATMEBRJVCM-UHFFFAOYSA-N
XLogP9.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.68
LogP ≤ 59.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-phenyl-3,3-bis(4-propylcyclohexyl)cyclohexa-1,4-diene?
The IUPAC name of 6-phenyl-3,3-bis(4-propylcyclohexyl)cyclohexa-1,4-diene (CID 173386390) is 6-phenyl-3,3-bis(4-propylcyclohexyl)cyclohexa-1,4-diene.
What is the SMILES notation for 6-phenyl-3,3-bis(4-propylcyclohexyl)cyclohexa-1,4-diene?
The canonical SMILES for 6-phenyl-3,3-bis(4-propylcyclohexyl)cyclohexa-1,4-diene is CCCC1CCC(C2(C3CCC(CCC)CC3)C=CC(c3ccccc3)C=C2)CC1.
What is the InChIKey of 6-phenyl-3,3-bis(4-propylcyclohexyl)cyclohexa-1,4-diene?
The InChIKey is HDILATMEBRJVCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44/c1-3-8-24-12-16-28(17-13-24)30(29-18-14-25(9-4-2)15-19-29)22-20-27(21-23-30)26-10-6-5-7-11-26/h5-7,10-11,20-25,27-29H,3-4,8-9,12-19H2,1-2H3.
What are the key properties of 6-phenyl-3,3-bis(4-propylcyclohexyl)cyclohexa-1,4-diene?
6-phenyl-3,3-bis(4-propylcyclohexyl)cyclohexa-1,4-diene has a molecular weight of 404.68 g/mol, XLogP of 9.10, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenyl-3,3-bis(4-propylcyclohexyl)cyclohexa-1,4-diene is sourced from PubChem (CID 173386390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).