3,9,15-tri(cyclohexylidene)-6,12,18-tri(propan-2-ylidene)cyclooctadeca-1,4,7,10,13,16-hexayne

C45H48 — CID 100943417

IUPAC3,9,15-tri(cyclohexylidene)-6,12,18-tri(propan-2-ylidene)cyclooctadeca-1,4,7,10,13,16-hexayne
SMILESCC(C)=c1c#cc(=C2CCCCC2)c#cc(=C(C)C)c#cc(=C2CCCCC2)c#cc(=C(C)C)c#cc(=C2CCCCC2)c#c1
InChIInChI=1S/C45H48/c1-34(2)37-22-28-43(40-16-10-7-11-17-40)30-24-38(35(3)4)26-32-45(42-20-14-9-15-21-42)33-27-39(36(5)6)25-31-44(29-23-37)41-18-12-8-13-19-41/h7-21H2,1-6H3
InChIKeyWPRVHZYJXJYMGE-UHFFFAOYSA-N
MW588.88 g/mol
LogP6.58
Rot. Bonds

About 3,9,15-tri(cyclohexylidene)-6,12,18-tri(propan-2-ylidene)cyclooctadeca-1,4,7,10,13,16-hexayne

3,9,15-tri(cyclohexylidene)-6,12,18-tri(propan-2-ylidene)cyclooctadeca-1,4,7,10,13,16-hexayne (PubChem CID 100943417) has the molecular formula C45H48 and a molecular weight of 588.88 g/mol. Its IUPAC name is 3,9,15-tri(cyclohexylidene)-6,12,18-tri(propan-2-ylidene)cyclooctadeca-1,4,7,10,13,16-hexayne.

Molecular Properties

Compound Name3,9,15-tri(cyclohexylidene)-6,12,18-tri(propan-2-ylidene)cyclooctadeca-1,4,7,10,13,16-hexayne
PubChem CID100943417
Molecular FormulaC45H48
Molecular Weight588.88 g/mol
Exact Mass588.38
IUPAC Name3,9,15-tri(cyclohexylidene)-6,12,18-tri(propan-2-ylidene)cyclooctadeca-1,4,7,10,13,16-hexayne
SMILESCC(C)=c1c#cc(=C2CCCCC2)c#cc(=C(C)C)c#cc(=C2CCCCC2)c#cc(=C(C)C)c#cc(=C2CCCCC2)c#c1
InChIInChI=1S/C45H48/c1-34(2)37-22-28-43(40-16-10-7-11-17-40)30-24-38(35(3)4)26-32-45(42-20-14-9-15-21-42)33-27-39(36(5)6)25-31-44(29-23-37)41-18-12-8-13-19-41/h7-21H2,1-6H3
InChIKeyWPRVHZYJXJYMGE-UHFFFAOYSA-N
XLogP6.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.88
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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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
8,14-Di(cyclohexylidene)-5,11,17-tri(propan-2-ylidene)cycloheptadeca-1,3,6,9,12,15-hexayne
CID 100943418
Tri(propan-2-yl)-[3,8,13-tri(cyclohexylidene)-15-tri(propan-2-yl)silylpentadeca-1,4,6,9,11,14-hexaynyl]silane
CID 101194212

Frequently Asked Questions

What is the IUPAC name of 3,9,15-tri(cyclohexylidene)-6,12,18-tri(propan-2-ylidene)cyclooctadeca-1,4,7,10,13,16-hexayne?
The IUPAC name of 3,9,15-tri(cyclohexylidene)-6,12,18-tri(propan-2-ylidene)cyclooctadeca-1,4,7,10,13,16-hexayne (CID 100943417) is 3,9,15-tri(cyclohexylidene)-6,12,18-tri(propan-2-ylidene)cyclooctadeca-1,4,7,10,13,16-hexayne.
What is the SMILES notation for 3,9,15-tri(cyclohexylidene)-6,12,18-tri(propan-2-ylidene)cyclooctadeca-1,4,7,10,13,16-hexayne?
The canonical SMILES for 3,9,15-tri(cyclohexylidene)-6,12,18-tri(propan-2-ylidene)cyclooctadeca-1,4,7,10,13,16-hexayne is CC(C)=c1c#cc(=C2CCCCC2)c#cc(=C(C)C)c#cc(=C2CCCCC2)c#cc(=C(C)C)c#cc(=C2CCCCC2)c#c1.
What is the InChIKey of 3,9,15-tri(cyclohexylidene)-6,12,18-tri(propan-2-ylidene)cyclooctadeca-1,4,7,10,13,16-hexayne?
The InChIKey is WPRVHZYJXJYMGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H48/c1-34(2)37-22-28-43(40-16-10-7-11-17-40)30-24-38(35(3)4)26-32-45(42-20-14-9-15-21-42)33-27-39(36(5)6)25-31-44(29-23-37)41-18-12-8-13-19-41/h7-21H2,1-6H3.
What are the key properties of 3,9,15-tri(cyclohexylidene)-6,12,18-tri(propan-2-ylidene)cyclooctadeca-1,4,7,10,13,16-hexayne?
3,9,15-tri(cyclohexylidene)-6,12,18-tri(propan-2-ylidene)cyclooctadeca-1,4,7,10,13,16-hexayne has a molecular weight of 588.88 g/mol, XLogP of 6.58, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9,15-tri(cyclohexylidene)-6,12,18-tri(propan-2-ylidene)cyclooctadeca-1,4,7,10,13,16-hexayne is sourced from PubChem (CID 100943417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).