1,2,3,5-tetracyclohexyl-4-[4-(2,3,5,6-tetracyclohexylcyclohexyl)cyclohexyl]cyclohexane

C66H112 — CID 140538333

IUPAC1,2,3,5-tetracyclohexyl-4-[4-(2,3,5,6-tetracyclohexylcyclohexyl)cyclohexyl]cyclohexane
SMILESC1CCC(C2CC(C3CCCCC3)C(C3CCC(C4C(C5CCCCC5)C(C5CCCCC5)CC(C5CCCCC5)C4C4CCCCC4)CC3)C(C3CCCCC3)C2C2CCCCC2)CC1
InChIInChI=1S/C66H112/c1-9-25-47(26-10-1)57-46-60(50-31-15-4-16-32-50)64(65(54-39-23-8-24-40-54)61(57)51-33-17-5-18-34-51)55-41-43-56(44-42-55)66-62(52-35-19-6-20-36-52)58(48-27-11-2-12-28-48)45-59(49-29-13-3-14-30-49)63(66)53-37-21-7-22-38-53/h47-66H,1-46H2
InChIKeySLLVYSZBMAYKGP-UHFFFAOYSA-N
MW905.62 g/mol
LogP20.40
Rot. Bonds10

About 1,2,3,5-tetracyclohexyl-4-[4-(2,3,5,6-tetracyclohexylcyclohexyl)cyclohexyl]cyclohexane

1,2,3,5-tetracyclohexyl-4-[4-(2,3,5,6-tetracyclohexylcyclohexyl)cyclohexyl]cyclohexane (PubChem CID 140538333) has the molecular formula C66H112 and a molecular weight of 905.62 g/mol. Its IUPAC name is 1,2,3,5-tetracyclohexyl-4-[4-(2,3,5,6-tetracyclohexylcyclohexyl)cyclohexyl]cyclohexane.

Molecular Properties

Compound Name1,2,3,5-tetracyclohexyl-4-[4-(2,3,5,6-tetracyclohexylcyclohexyl)cyclohexyl]cyclohexane
PubChem CID140538333
Molecular FormulaC66H112
Molecular Weight905.62 g/mol
Exact Mass904.88
IUPAC Name1,2,3,5-tetracyclohexyl-4-[4-(2,3,5,6-tetracyclohexylcyclohexyl)cyclohexyl]cyclohexane
SMILESC1CCC(C2CC(C3CCCCC3)C(C3CCC(C4C(C5CCCCC5)C(C5CCCCC5)CC(C5CCCCC5)C4C4CCCCC4)CC3)C(C3CCCCC3)C2C2CCCCC2)CC1
InChIInChI=1S/C66H112/c1-9-25-47(26-10-1)57-46-60(50-31-15-4-16-32-50)64(65(54-39-23-8-24-40-54)61(57)51-33-17-5-18-34-51)55-41-43-56(44-42-55)66-62(52-35-19-6-20-36-52)58(48-27-11-2-12-28-48)45-59(49-29-13-3-14-30-49)63(66)53-37-21-7-22-38-53/h47-66H,1-46H2
InChIKeySLLVYSZBMAYKGP-UHFFFAOYSA-N
XLogP20.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500905.62
LogP ≤ 520.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,5-tetracyclohexyl-4-[4-(2,3,5,6-tetracyclohexylcyclohexyl)cyclohexyl]cyclohexane?
The IUPAC name of 1,2,3,5-tetracyclohexyl-4-[4-(2,3,5,6-tetracyclohexylcyclohexyl)cyclohexyl]cyclohexane (CID 140538333) is 1,2,3,5-tetracyclohexyl-4-[4-(2,3,5,6-tetracyclohexylcyclohexyl)cyclohexyl]cyclohexane.
What is the SMILES notation for 1,2,3,5-tetracyclohexyl-4-[4-(2,3,5,6-tetracyclohexylcyclohexyl)cyclohexyl]cyclohexane?
The canonical SMILES for 1,2,3,5-tetracyclohexyl-4-[4-(2,3,5,6-tetracyclohexylcyclohexyl)cyclohexyl]cyclohexane is C1CCC(C2CC(C3CCCCC3)C(C3CCC(C4C(C5CCCCC5)C(C5CCCCC5)CC(C5CCCCC5)C4C4CCCCC4)CC3)C(C3CCCCC3)C2C2CCCCC2)CC1.
What is the InChIKey of 1,2,3,5-tetracyclohexyl-4-[4-(2,3,5,6-tetracyclohexylcyclohexyl)cyclohexyl]cyclohexane?
The InChIKey is SLLVYSZBMAYKGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H112/c1-9-25-47(26-10-1)57-46-60(50-31-15-4-16-32-50)64(65(54-39-23-8-24-40-54)61(57)51-33-17-5-18-34-51)55-41-43-56(44-42-55)66-62(52-35-19-6-20-36-52)58(48-27-11-2-12-28-48)45-59(49-29-13-3-14-30-49)63(66)53-37-21-7-22-38-53/h47-66H,1-46H2.
What are the key properties of 1,2,3,5-tetracyclohexyl-4-[4-(2,3,5,6-tetracyclohexylcyclohexyl)cyclohexyl]cyclohexane?
1,2,3,5-tetracyclohexyl-4-[4-(2,3,5,6-tetracyclohexylcyclohexyl)cyclohexyl]cyclohexane has a molecular weight of 905.62 g/mol, XLogP of 20.40, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,5-tetracyclohexyl-4-[4-(2,3,5,6-tetracyclohexylcyclohexyl)cyclohexyl]cyclohexane is sourced from PubChem (CID 140538333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).