1-[2-[2-[3-[2-[2-[3,4-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-4-(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-2-(3,3-dimethylbutyl)-4-[2-[2-[2-(3,4-dimethylpentyl)-4-propylcyclohexyl]ethylsulfanyl]ethyl]cyclohexane

C70H134S3 — CID 126500476

IUPAC1-[2-[2-[3-[2-[2-[3,4-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-4-(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-2-(3,3-dimethylbutyl)-4-[2-[2-[2-(3,4-dimethylpentyl)-4-propylcyclohexyl]ethylsulfanyl]ethyl]cyclohexane
SMILESCCCC1CCC(CCSCCC2CCC(CCSCCC3CCC(CCC(C)(C)C)C(CCSCCC4CCC(CCC(C)(C)C)C(CCC(C)(C)C)C4)C3)C(CCC(C)(C)C)C2)C(CCC(C)C(C)C)C1
InChIInChI=1S/C70H134S3/c1-17-18-55-20-27-61(63(49-55)24-19-54(4)53(2)3)36-46-71-43-33-57-23-28-62(65(51-57)32-42-70(14,15)16)37-47-72-44-35-58-22-26-60(30-40-68(8,9)10)66(52-58)38-48-73-45-34-56-21-25-59(29-39-67(5,6)7)64(50-56)31-41-69(11,12)13/h53-66H,17-52H2,1-16H3
InChIKeyHIYDKIFJRNMNNE-UHFFFAOYSA-N
MW1072.04 g/mol
LogP23.83
Rot. Bonds32

About 1-[2-[2-[3-[2-[2-[3,4-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-4-(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-2-(3,3-dimethylbutyl)-4-[2-[2-[2-(3,4-dimethylpentyl)-4-propylcyclohexyl]ethylsulfanyl]ethyl]cyclohexane

1-[2-[2-[3-[2-[2-[3,4-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-4-(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-2-(3,3-dimethylbutyl)-4-[2-[2-[2-(3,4-dimethylpentyl)-4-propylcyclohexyl]ethylsulfanyl]ethyl]cyclohexane (PubChem CID 126500476) has the molecular formula C70H134S3 and a molecular weight of 1072.04 g/mol. Its IUPAC name is 1-[2-[2-[3-[2-[2-[3,4-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-4-(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-2-(3,3-dimethylbutyl)-4-[2-[2-[2-(3,4-dimethylpentyl)-4-propylcyclohexyl]ethylsulfanyl]ethyl]cyclohexane.

Molecular Properties

Compound Name1-[2-[2-[3-[2-[2-[3,4-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-4-(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-2-(3,3-dimethylbutyl)-4-[2-[2-[2-(3,4-dimethylpentyl)-4-propylcyclohexyl]ethylsulfanyl]ethyl]cyclohexane
PubChem CID126500476
Molecular FormulaC70H134S3
Molecular Weight1072.04 g/mol
Exact Mass1070.96
IUPAC Name1-[2-[2-[3-[2-[2-[3,4-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-4-(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-2-(3,3-dimethylbutyl)-4-[2-[2-[2-(3,4-dimethylpentyl)-4-propylcyclohexyl]ethylsulfanyl]ethyl]cyclohexane
SMILESCCCC1CCC(CCSCCC2CCC(CCSCCC3CCC(CCC(C)(C)C)C(CCSCCC4CCC(CCC(C)(C)C)C(CCC(C)(C)C)C4)C3)C(CCC(C)(C)C)C2)C(CCC(C)C(C)C)C1
InChIInChI=1S/C70H134S3/c1-17-18-55-20-27-61(63(49-55)24-19-54(4)53(2)3)36-46-71-43-33-57-23-28-62(65(51-57)32-42-70(14,15)16)37-47-72-44-35-58-22-26-60(30-40-68(8,9)10)66(52-58)38-48-73-45-34-56-21-25-59(29-39-67(5,6)7)64(50-56)31-41-69(11,12)13/h53-66H,17-52H2,1-16H3
InChIKeyHIYDKIFJRNMNNE-UHFFFAOYSA-N
XLogP23.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds32
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001072.04
LogP ≤ 523.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[2-[2-[3-[2-[2-[3,4-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-4-(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-2-(3,3-dimethylbutyl)-4-[2-[2-[2-(3,4-dimethylpentyl)-4-propylcyclohexyl]ethylsulfanyl]ethyl]cyclohexane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[3-[2-[2-[3,4-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-4-(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-2-(3,3-dimethylbutyl)-4-[2-[2-[2-(3,4-dimethylpentyl)-4-propylcyclohexyl]ethylsulfanyl]ethyl]cyclohexane?
The IUPAC name of 1-[2-[2-[3-[2-[2-[3,4-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-4-(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-2-(3,3-dimethylbutyl)-4-[2-[2-[2-(3,4-dimethylpentyl)-4-propylcyclohexyl]ethylsulfanyl]ethyl]cyclohexane (CID 126500476) is 1-[2-[2-[3-[2-[2-[3,4-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-4-(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-2-(3,3-dimethylbutyl)-4-[2-[2-[2-(3,4-dimethylpentyl)-4-propylcyclohexyl]ethylsulfanyl]ethyl]cyclohexane.
What is the SMILES notation for 1-[2-[2-[3-[2-[2-[3,4-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-4-(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-2-(3,3-dimethylbutyl)-4-[2-[2-[2-(3,4-dimethylpentyl)-4-propylcyclohexyl]ethylsulfanyl]ethyl]cyclohexane?
The canonical SMILES for 1-[2-[2-[3-[2-[2-[3,4-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-4-(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-2-(3,3-dimethylbutyl)-4-[2-[2-[2-(3,4-dimethylpentyl)-4-propylcyclohexyl]ethylsulfanyl]ethyl]cyclohexane is CCCC1CCC(CCSCCC2CCC(CCSCCC3CCC(CCC(C)(C)C)C(CCSCCC4CCC(CCC(C)(C)C)C(CCC(C)(C)C)C4)C3)C(CCC(C)(C)C)C2)C(CCC(C)C(C)C)C1.
What is the InChIKey of 1-[2-[2-[3-[2-[2-[3,4-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-4-(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-2-(3,3-dimethylbutyl)-4-[2-[2-[2-(3,4-dimethylpentyl)-4-propylcyclohexyl]ethylsulfanyl]ethyl]cyclohexane?
The InChIKey is HIYDKIFJRNMNNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H134S3/c1-17-18-55-20-27-61(63(49-55)24-19-54(4)53(2)3)36-46-71-43-33-57-23-28-62(65(51-57)32-42-70(14,15)16)37-47-72-44-35-58-22-26-60(30-40-68(8,9)10)66(52-58)38-48-73-45-34-56-21-25-59(29-39-67(5,6)7)64(50-56)31-41-69(11,12)13/h53-66H,17-52H2,1-16H3.
What are the key properties of 1-[2-[2-[3-[2-[2-[3,4-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-4-(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-2-(3,3-dimethylbutyl)-4-[2-[2-[2-(3,4-dimethylpentyl)-4-propylcyclohexyl]ethylsulfanyl]ethyl]cyclohexane?
1-[2-[2-[3-[2-[2-[3,4-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-4-(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-2-(3,3-dimethylbutyl)-4-[2-[2-[2-(3,4-dimethylpentyl)-4-propylcyclohexyl]ethylsulfanyl]ethyl]cyclohexane has a molecular weight of 1072.04 g/mol, XLogP of 23.83, 32 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[3-[2-[2-[3,4-bis(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-4-(3,3-dimethylbutyl)cyclohexyl]ethylsulfanyl]ethyl]-2-(3,3-dimethylbutyl)-4-[2-[2-[2-(3,4-dimethylpentyl)-4-propylcyclohexyl]ethylsulfanyl]ethyl]cyclohexane is sourced from PubChem (CID 126500476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).