1-[2-[10-[3,4-bis(3,3-dimethylbutyl)cyclohexyl]-1-[2-[2,4-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]-7-[2-[2,5-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]decyl]sulfanylethyl]-2,4-bis(3,3-dimethylbutyl)cyclohexane

C88H170S3 — CID 126492159

IUPAC1-[2-[10-[3,4-bis(3,3-dimethylbutyl)cyclohexyl]-1-[2-[2,4-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]-7-[2-[2,5-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]decyl]sulfanylethyl]-2,4-bis(3,3-dimethylbutyl)cyclohexane
SMILESCC(C)(C)CCC1CCC(CCC(C)(C)C)C(CCSC(CCCCCC(SCCC2CCC(CCC(C)(C)C)CC2CCC(C)(C)C)SCCC2CCC(CCC(C)(C)C)CC2CCC(C)(C)C)CCCC2CCC(CCC(C)(C)C)C(CCC(C)(C)C)C2)C1
InChIInChI=1S/C88H170S3/c1-81(2,3)52-41-68-35-39-73(76(64-68)47-58-87(19,20)21)49-61-90-80(91-62-50-74-40-36-69(42-53-82(4,5)6)65-77(74)48-59-88(22,23)24)32-27-25-26-30-79(31-28-29-67-33-37-71(44-55-84(10,11)12)75(63-67)46-57-86(16,17)18)89-60-51-78-66-70(43-54-83(7,8)9)34-38-72(78)45-56-85(13,14)15/h67-80H,25-66H2,1-24H3
InChIKeyOHTWQTGACACALU-UHFFFAOYSA-N
MW1324.53 g/mol
LogP30.91
Rot. Bonds38

About 1-[2-[10-[3,4-bis(3,3-dimethylbutyl)cyclohexyl]-1-[2-[2,4-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]-7-[2-[2,5-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]decyl]sulfanylethyl]-2,4-bis(3,3-dimethylbutyl)cyclohexane

1-[2-[10-[3,4-bis(3,3-dimethylbutyl)cyclohexyl]-1-[2-[2,4-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]-7-[2-[2,5-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]decyl]sulfanylethyl]-2,4-bis(3,3-dimethylbutyl)cyclohexane (PubChem CID 126492159) has the molecular formula C88H170S3 and a molecular weight of 1324.53 g/mol. Its IUPAC name is 1-[2-[10-[3,4-bis(3,3-dimethylbutyl)cyclohexyl]-1-[2-[2,4-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]-7-[2-[2,5-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]decyl]sulfanylethyl]-2,4-bis(3,3-dimethylbutyl)cyclohexane.

Molecular Properties

Compound Name1-[2-[10-[3,4-bis(3,3-dimethylbutyl)cyclohexyl]-1-[2-[2,4-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]-7-[2-[2,5-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]decyl]sulfanylethyl]-2,4-bis(3,3-dimethylbutyl)cyclohexane
PubChem CID126492159
Molecular FormulaC88H170S3
Molecular Weight1324.53 g/mol
Exact Mass1323.25
IUPAC Name1-[2-[10-[3,4-bis(3,3-dimethylbutyl)cyclohexyl]-1-[2-[2,4-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]-7-[2-[2,5-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]decyl]sulfanylethyl]-2,4-bis(3,3-dimethylbutyl)cyclohexane
SMILESCC(C)(C)CCC1CCC(CCC(C)(C)C)C(CCSC(CCCCCC(SCCC2CCC(CCC(C)(C)C)CC2CCC(C)(C)C)SCCC2CCC(CCC(C)(C)C)CC2CCC(C)(C)C)CCCC2CCC(CCC(C)(C)C)C(CCC(C)(C)C)C2)C1
InChIInChI=1S/C88H170S3/c1-81(2,3)52-41-68-35-39-73(76(64-68)47-58-87(19,20)21)49-61-90-80(91-62-50-74-40-36-69(42-53-82(4,5)6)65-77(74)48-59-88(22,23)24)32-27-25-26-30-79(31-28-29-67-33-37-71(44-55-84(10,11)12)75(63-67)46-57-86(16,17)18)89-60-51-78-66-70(43-54-83(7,8)9)34-38-72(78)45-56-85(13,14)15/h67-80H,25-66H2,1-24H3
InChIKeyOHTWQTGACACALU-UHFFFAOYSA-N
XLogP30.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds38
Heavy Atoms91
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001324.53
LogP ≤ 530.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-[2-[10-[3,4-bis(3,3-dimethylbutyl)cyclohexyl]-1-[2-[2,4-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]-7-[2-[2,5-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]decyl]sulfanylethyl]-2,4-bis(3,3-dimethylbutyl)cyclohexane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[10-[3,4-bis(3,3-dimethylbutyl)cyclohexyl]-1-[2-[2,4-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]-7-[2-[2,5-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]decyl]sulfanylethyl]-2,4-bis(3,3-dimethylbutyl)cyclohexane?
The IUPAC name of 1-[2-[10-[3,4-bis(3,3-dimethylbutyl)cyclohexyl]-1-[2-[2,4-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]-7-[2-[2,5-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]decyl]sulfanylethyl]-2,4-bis(3,3-dimethylbutyl)cyclohexane (CID 126492159) is 1-[2-[10-[3,4-bis(3,3-dimethylbutyl)cyclohexyl]-1-[2-[2,4-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]-7-[2-[2,5-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]decyl]sulfanylethyl]-2,4-bis(3,3-dimethylbutyl)cyclohexane.
What is the SMILES notation for 1-[2-[10-[3,4-bis(3,3-dimethylbutyl)cyclohexyl]-1-[2-[2,4-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]-7-[2-[2,5-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]decyl]sulfanylethyl]-2,4-bis(3,3-dimethylbutyl)cyclohexane?
The canonical SMILES for 1-[2-[10-[3,4-bis(3,3-dimethylbutyl)cyclohexyl]-1-[2-[2,4-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]-7-[2-[2,5-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]decyl]sulfanylethyl]-2,4-bis(3,3-dimethylbutyl)cyclohexane is CC(C)(C)CCC1CCC(CCC(C)(C)C)C(CCSC(CCCCCC(SCCC2CCC(CCC(C)(C)C)CC2CCC(C)(C)C)SCCC2CCC(CCC(C)(C)C)CC2CCC(C)(C)C)CCCC2CCC(CCC(C)(C)C)C(CCC(C)(C)C)C2)C1.
What is the InChIKey of 1-[2-[10-[3,4-bis(3,3-dimethylbutyl)cyclohexyl]-1-[2-[2,4-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]-7-[2-[2,5-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]decyl]sulfanylethyl]-2,4-bis(3,3-dimethylbutyl)cyclohexane?
The InChIKey is OHTWQTGACACALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H170S3/c1-81(2,3)52-41-68-35-39-73(76(64-68)47-58-87(19,20)21)49-61-90-80(91-62-50-74-40-36-69(42-53-82(4,5)6)65-77(74)48-59-88(22,23)24)32-27-25-26-30-79(31-28-29-67-33-37-71(44-55-84(10,11)12)75(63-67)46-57-86(16,17)18)89-60-51-78-66-70(43-54-83(7,8)9)34-38-72(78)45-56-85(13,14)15/h67-80H,25-66H2,1-24H3.
What are the key properties of 1-[2-[10-[3,4-bis(3,3-dimethylbutyl)cyclohexyl]-1-[2-[2,4-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]-7-[2-[2,5-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]decyl]sulfanylethyl]-2,4-bis(3,3-dimethylbutyl)cyclohexane?
1-[2-[10-[3,4-bis(3,3-dimethylbutyl)cyclohexyl]-1-[2-[2,4-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]-7-[2-[2,5-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]decyl]sulfanylethyl]-2,4-bis(3,3-dimethylbutyl)cyclohexane has a molecular weight of 1324.53 g/mol, XLogP of 30.91, 38 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[10-[3,4-bis(3,3-dimethylbutyl)cyclohexyl]-1-[2-[2,4-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]-7-[2-[2,5-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]decyl]sulfanylethyl]-2,4-bis(3,3-dimethylbutyl)cyclohexane is sourced from PubChem (CID 126492159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).