1,2,4,5,6-pentacyclohexyl-3-methylcyclohexa-1,3-diene

C37H60 — CID 91158284

IUPAC1,2,4,5,6-pentacyclohexyl-3-methylcyclohexa-1,3-diene
SMILESCC1=C(C2CCCCC2)C(C2CCCCC2)C(C2CCCCC2)C(C2CCCCC2)=C1C1CCCCC1
InChIInChI=1S/C37H60/c1-27-33(28-17-7-2-8-18-28)35(30-21-11-4-12-22-30)37(32-25-15-6-16-26-32)36(31-23-13-5-14-24-31)34(27)29-19-9-3-10-20-29/h28-32,35,37H,2-26H2,1H3
InChIKeyFJYLBVQRCATUGT-UHFFFAOYSA-N
MW504.89 g/mol
LogP11.75
Rot. Bonds5

About 1,2,4,5,6-pentacyclohexyl-3-methylcyclohexa-1,3-diene

1,2,4,5,6-pentacyclohexyl-3-methylcyclohexa-1,3-diene (PubChem CID 91158284) has the molecular formula C37H60 and a molecular weight of 504.89 g/mol. Its IUPAC name is 1,2,4,5,6-pentacyclohexyl-3-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Name1,2,4,5,6-pentacyclohexyl-3-methylcyclohexa-1,3-diene
PubChem CID91158284
Molecular FormulaC37H60
Molecular Weight504.89 g/mol
Exact Mass504.47
IUPAC Name1,2,4,5,6-pentacyclohexyl-3-methylcyclohexa-1,3-diene
SMILESCC1=C(C2CCCCC2)C(C2CCCCC2)C(C2CCCCC2)C(C2CCCCC2)=C1C1CCCCC1
InChIInChI=1S/C37H60/c1-27-33(28-17-7-2-8-18-28)35(30-21-11-4-12-22-30)37(32-25-15-6-16-26-32)36(31-23-13-5-14-24-31)34(27)29-19-9-3-10-20-29/h28-32,35,37H,2-26H2,1H3
InChIKeyFJYLBVQRCATUGT-UHFFFAOYSA-N
XLogP11.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.89
LogP ≤ 511.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1,2,4,5,6-pentacyclohexyl-3-methylcyclohexa-1,3-diene?
The IUPAC name of 1,2,4,5,6-pentacyclohexyl-3-methylcyclohexa-1,3-diene (CID 91158284) is 1,2,4,5,6-pentacyclohexyl-3-methylcyclohexa-1,3-diene.
What is the SMILES notation for 1,2,4,5,6-pentacyclohexyl-3-methylcyclohexa-1,3-diene?
The canonical SMILES for 1,2,4,5,6-pentacyclohexyl-3-methylcyclohexa-1,3-diene is CC1=C(C2CCCCC2)C(C2CCCCC2)C(C2CCCCC2)C(C2CCCCC2)=C1C1CCCCC1.
What is the InChIKey of 1,2,4,5,6-pentacyclohexyl-3-methylcyclohexa-1,3-diene?
The InChIKey is FJYLBVQRCATUGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H60/c1-27-33(28-17-7-2-8-18-28)35(30-21-11-4-12-22-30)37(32-25-15-6-16-26-32)36(31-23-13-5-14-24-31)34(27)29-19-9-3-10-20-29/h28-32,35,37H,2-26H2,1H3.
What are the key properties of 1,2,4,5,6-pentacyclohexyl-3-methylcyclohexa-1,3-diene?
1,2,4,5,6-pentacyclohexyl-3-methylcyclohexa-1,3-diene has a molecular weight of 504.89 g/mol, XLogP of 11.75, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4,5,6-pentacyclohexyl-3-methylcyclohexa-1,3-diene is sourced from PubChem (CID 91158284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).