hexatriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-heptadecayne;1-hexyl-2,3,4-trioctylcyclohexane

C72H78 — CID 158828097

IUPAChexatriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-heptadecayne;1-hexyl-2,3,4-trioctylcyclohexane
SMILESCC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CCCCCCCCC1CCC(CCCCCC)C(CCCCCCCC)C1CCCCCCCC
InChIInChI=1S/C36H72.C36H6/c1-5-9-13-17-20-24-28-34-32-31-33(27-23-16-12-8-4)35(29-25-21-18-14-10-6-2)36(34)30-26-22-19-15-11-7-3;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-36H,5-32H2,1-4H3;1-2H3
InChIKeyIWRVFZIYYAQJEB-UHFFFAOYSA-N
MW943.42 g/mol
LogP14.55
Rot. Bonds26

About hexatriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-heptadecayne;1-hexyl-2,3,4-trioctylcyclohexane

hexatriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-heptadecayne;1-hexyl-2,3,4-trioctylcyclohexane (PubChem CID 158828097) has the molecular formula C72H78 and a molecular weight of 943.42 g/mol. Its IUPAC name is hexatriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-heptadecayne;1-hexyl-2,3,4-trioctylcyclohexane.

Molecular Properties

Compound Namehexatriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-heptadecayne;1-hexyl-2,3,4-trioctylcyclohexane
PubChem CID158828097
Molecular FormulaC72H78
Molecular Weight943.42 g/mol
Exact Mass942.61
IUPAC Namehexatriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-heptadecayne;1-hexyl-2,3,4-trioctylcyclohexane
SMILESCC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CCCCCCCCC1CCC(CCCCCC)C(CCCCCCCC)C1CCCCCCCC
InChIInChI=1S/C36H72.C36H6/c1-5-9-13-17-20-24-28-34-32-31-33(27-23-16-12-8-4)35(29-25-21-18-14-10-6-2)36(34)30-26-22-19-15-11-7-3;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-36H,5-32H2,1-4H3;1-2H3
InChIKeyIWRVFZIYYAQJEB-UHFFFAOYSA-N
XLogP14.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds26
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500943.42
LogP ≤ 514.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze hexatriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-heptadecayne;1-hexyl-2,3,4-trioctylcyclohexane with MolForge

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Related Compounds

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1-hexyl-3,4-bis(8-isocyanatooctyl)-2-octylcyclohexane
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8-[3-(7-carboxyheptyl)-2-heptyl-4-hexylcyclohexyl]octanoic acid;methanediol
CID 91189495
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CID 123913316
7-(2-amino-5-hexylcyclopentyl)heptan-1-ol
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1-octyl-2-pentylcyclopentane
CID 170668279
1,2-diheptylcyclopentane
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1-heptyl-2-pentylcyclopentane
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Frequently Asked Questions

What is the IUPAC name of hexatriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-heptadecayne;1-hexyl-2,3,4-trioctylcyclohexane?
The IUPAC name of hexatriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-heptadecayne;1-hexyl-2,3,4-trioctylcyclohexane (CID 158828097) is hexatriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-heptadecayne;1-hexyl-2,3,4-trioctylcyclohexane.
What is the SMILES notation for hexatriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-heptadecayne;1-hexyl-2,3,4-trioctylcyclohexane?
The canonical SMILES for hexatriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-heptadecayne;1-hexyl-2,3,4-trioctylcyclohexane is CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CCCCCCCCC1CCC(CCCCCC)C(CCCCCCCC)C1CCCCCCCC.
What is the InChIKey of hexatriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-heptadecayne;1-hexyl-2,3,4-trioctylcyclohexane?
The InChIKey is IWRVFZIYYAQJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H72.C36H6/c1-5-9-13-17-20-24-28-34-32-31-33(27-23-16-12-8-4)35(29-25-21-18-14-10-6-2)36(34)30-26-22-19-15-11-7-3;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-36H,5-32H2,1-4H3;1-2H3.
What are the key properties of hexatriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-heptadecayne;1-hexyl-2,3,4-trioctylcyclohexane?
hexatriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-heptadecayne;1-hexyl-2,3,4-trioctylcyclohexane has a molecular weight of 943.42 g/mol, XLogP of 14.55, 26 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for hexatriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-heptadecayne;1-hexyl-2,3,4-trioctylcyclohexane is sourced from PubChem (CID 158828097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).