8,14-di(cyclohexylidene)-5,11,17-tri(propan-2-ylidene)cycloheptadeca-1,3,6,9,12,15-hexayne

C38H38 — CID 100943418

IUPAC8,14-di(cyclohexylidene)-5,11,17-tri(propan-2-ylidene)cycloheptadeca-1,3,6,9,12,15-hexayne
SMILESCC(C)=C1C#CC#CC(=C(C)C)C#CC(=C2CCCCC2)C#CC(=C(C)C)C#CC(=C2CCCCC2)C#C1
InChIInChI=1S/C38H38/c1-29(2)32-15-13-14-16-33(30(3)4)22-26-38(36-19-11-8-12-20-36)28-24-34(31(5)6)23-27-37(25-21-32)35-17-9-7-10-18-35/h7-12,17-20H2,1-6H3
InChIKeyJOXLUBIKPBGMSC-UHFFFAOYSA-N
MW494.72 g/mol
LogP8.55
Rot. Bonds

About 8,14-di(cyclohexylidene)-5,11,17-tri(propan-2-ylidene)cycloheptadeca-1,3,6,9,12,15-hexayne

8,14-di(cyclohexylidene)-5,11,17-tri(propan-2-ylidene)cycloheptadeca-1,3,6,9,12,15-hexayne (PubChem CID 100943418) has the molecular formula C38H38 and a molecular weight of 494.72 g/mol. Its IUPAC name is 8,14-di(cyclohexylidene)-5,11,17-tri(propan-2-ylidene)cycloheptadeca-1,3,6,9,12,15-hexayne.

Molecular Properties

Compound Name8,14-di(cyclohexylidene)-5,11,17-tri(propan-2-ylidene)cycloheptadeca-1,3,6,9,12,15-hexayne
PubChem CID100943418
Molecular FormulaC38H38
Molecular Weight494.72 g/mol
Exact Mass494.30
IUPAC Name8,14-di(cyclohexylidene)-5,11,17-tri(propan-2-ylidene)cycloheptadeca-1,3,6,9,12,15-hexayne
SMILESCC(C)=C1C#CC#CC(=C(C)C)C#CC(=C2CCCCC2)C#CC(=C(C)C)C#CC(=C2CCCCC2)C#C1
InChIInChI=1S/C38H38/c1-29(2)32-15-13-14-16-33(30(3)4)22-26-38(36-19-11-8-12-20-36)28-24-34(31(5)6)23-27-37(25-21-32)35-17-9-7-10-18-35/h7-12,17-20H2,1-6H3
InChIKeyJOXLUBIKPBGMSC-UHFFFAOYSA-N
XLogP8.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.72
LogP ≤ 58.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 8,14-di(cyclohexylidene)-5,11,17-tri(propan-2-ylidene)cycloheptadeca-1,3,6,9,12,15-hexayne with MolForge

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Related Compounds

1,4-Bis(2,2,8,8-tetramethylnona-3,6-diyn-5-ylidene)cyclohexane
CID 15363825
1,4-Bis(heptadeca-7,10-diyn-9-ylidene)cyclohexane
CID 15363826
3,9,15-Tri(cyclohexylidene)-6,12,18-tri(propan-2-ylidene)cyclooctadeca-1,4,7,10,13,16-hexayne
CID 100943417

Frequently Asked Questions

What is the IUPAC name of 8,14-di(cyclohexylidene)-5,11,17-tri(propan-2-ylidene)cycloheptadeca-1,3,6,9,12,15-hexayne?
The IUPAC name of 8,14-di(cyclohexylidene)-5,11,17-tri(propan-2-ylidene)cycloheptadeca-1,3,6,9,12,15-hexayne (CID 100943418) is 8,14-di(cyclohexylidene)-5,11,17-tri(propan-2-ylidene)cycloheptadeca-1,3,6,9,12,15-hexayne.
What is the SMILES notation for 8,14-di(cyclohexylidene)-5,11,17-tri(propan-2-ylidene)cycloheptadeca-1,3,6,9,12,15-hexayne?
The canonical SMILES for 8,14-di(cyclohexylidene)-5,11,17-tri(propan-2-ylidene)cycloheptadeca-1,3,6,9,12,15-hexayne is CC(C)=C1C#CC#CC(=C(C)C)C#CC(=C2CCCCC2)C#CC(=C(C)C)C#CC(=C2CCCCC2)C#C1.
What is the InChIKey of 8,14-di(cyclohexylidene)-5,11,17-tri(propan-2-ylidene)cycloheptadeca-1,3,6,9,12,15-hexayne?
The InChIKey is JOXLUBIKPBGMSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38/c1-29(2)32-15-13-14-16-33(30(3)4)22-26-38(36-19-11-8-12-20-36)28-24-34(31(5)6)23-27-37(25-21-32)35-17-9-7-10-18-35/h7-12,17-20H2,1-6H3.
What are the key properties of 8,14-di(cyclohexylidene)-5,11,17-tri(propan-2-ylidene)cycloheptadeca-1,3,6,9,12,15-hexayne?
8,14-di(cyclohexylidene)-5,11,17-tri(propan-2-ylidene)cycloheptadeca-1,3,6,9,12,15-hexayne has a molecular weight of 494.72 g/mol, XLogP of 8.55, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 8,14-di(cyclohexylidene)-5,11,17-tri(propan-2-ylidene)cycloheptadeca-1,3,6,9,12,15-hexayne is sourced from PubChem (CID 100943418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).