1,2,5,6-tetracyclohexyl-3-methylcyclohexa-1,3-diene

C31H50 — CID 90954487

IUPAC1,2,5,6-tetracyclohexyl-3-methylcyclohexa-1,3-diene
SMILESCC1=CC(C2CCCCC2)C(C2CCCCC2)C(C2CCCCC2)=C1C1CCCCC1
InChIInChI=1S/C31H50/c1-23-22-28(24-14-6-2-7-15-24)30(26-18-10-4-11-19-26)31(27-20-12-5-13-21-27)29(23)25-16-8-3-9-17-25/h22,24-28,30H,2-21H2,1H3
InChIKeyMISCDRGASBDWAL-UHFFFAOYSA-N
MW422.74 g/mol
LogP9.80
Rot. Bonds4

About 1,2,5,6-tetracyclohexyl-3-methylcyclohexa-1,3-diene

1,2,5,6-tetracyclohexyl-3-methylcyclohexa-1,3-diene (PubChem CID 90954487) has the molecular formula C31H50 and a molecular weight of 422.74 g/mol. Its IUPAC name is 1,2,5,6-tetracyclohexyl-3-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Name1,2,5,6-tetracyclohexyl-3-methylcyclohexa-1,3-diene
PubChem CID90954487
Molecular FormulaC31H50
Molecular Weight422.74 g/mol
Exact Mass422.39
IUPAC Name1,2,5,6-tetracyclohexyl-3-methylcyclohexa-1,3-diene
SMILESCC1=CC(C2CCCCC2)C(C2CCCCC2)C(C2CCCCC2)=C1C1CCCCC1
InChIInChI=1S/C31H50/c1-23-22-28(24-14-6-2-7-15-24)30(26-18-10-4-11-19-26)31(27-20-12-5-13-21-27)29(23)25-16-8-3-9-17-25/h22,24-28,30H,2-21H2,1H3
InChIKeyMISCDRGASBDWAL-UHFFFAOYSA-N
XLogP9.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.74
LogP ≤ 59.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

[5-Cyclohexyl-3-(2-cyclohexylethyl)pent-2-enyl]cyclohexane
CID 294748
(1S,2R,4aR,6aR,6bS,12aS,14bR)-1,2,4a,6a,6b,9,12a-Heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,11,12,12a,14b-hexadecahydropicene
CID 91744586
2-Ethylideneadamantane
CID 2795221
(1S,2R,4aR,6aR,6bS,8aS,12aS,14bR)-1,2,4a,6a,6b,9,12a-heptamethyl-1,2,3,4,5,6,7,8,8a,11,12,14b-dodecahydropicene
CID 174050732
Magnesium bromide 2,4,6-tricyclohexylbenzen-1-ide (1/1/1)
CID 78068428
2-Butylideneadamantane
CID 91748048
2-Allylideneadamantane
CID 12599925
(3R,6S)-3-methyl-1-[(3R,6S)-3-methyl-6-propan-2-ylcyclohexen-1-yl]-6-propan-2-ylcyclohexene
CID 15867300
1,2,3,4,4a,4b,5,6,6a,7,8,9-Dodecahydrochrysene
CID 54146449
Hexadecahydropicene
CID 91354635
Tricyclohexylborine
CID 129809007
3-(4-Ethylcyclohexyl)-1,2-difluoro-6-[4-[2-(2-fluoro-4-propylcyclohex-2-en-1-yl)ethyl]cyclohexyl]cyclohexa-1,3-diene
CID 68362722

Frequently Asked Questions

What is the IUPAC name of 1,2,5,6-tetracyclohexyl-3-methylcyclohexa-1,3-diene?
The IUPAC name of 1,2,5,6-tetracyclohexyl-3-methylcyclohexa-1,3-diene (CID 90954487) is 1,2,5,6-tetracyclohexyl-3-methylcyclohexa-1,3-diene.
What is the SMILES notation for 1,2,5,6-tetracyclohexyl-3-methylcyclohexa-1,3-diene?
The canonical SMILES for 1,2,5,6-tetracyclohexyl-3-methylcyclohexa-1,3-diene is CC1=CC(C2CCCCC2)C(C2CCCCC2)C(C2CCCCC2)=C1C1CCCCC1.
What is the InChIKey of 1,2,5,6-tetracyclohexyl-3-methylcyclohexa-1,3-diene?
The InChIKey is MISCDRGASBDWAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H50/c1-23-22-28(24-14-6-2-7-15-24)30(26-18-10-4-11-19-26)31(27-20-12-5-13-21-27)29(23)25-16-8-3-9-17-25/h22,24-28,30H,2-21H2,1H3.
What are the key properties of 1,2,5,6-tetracyclohexyl-3-methylcyclohexa-1,3-diene?
1,2,5,6-tetracyclohexyl-3-methylcyclohexa-1,3-diene has a molecular weight of 422.74 g/mol, XLogP of 9.80, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,5,6-tetracyclohexyl-3-methylcyclohexa-1,3-diene is sourced from PubChem (CID 90954487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).