1-dodeca-1,3,5,7,9,11-hexaynyl-2-hepta-1,3,5-triynyl-4-penta-1,3-diynyl-5-tetradeca-1,3,5,7,9,11,13-heptaynylcyclohexa-1,4-diene

C44H12 — CID 54082101

IUPAC1-dodeca-1,3,5,7,9,11-hexaynyl-2-hepta-1,3,5-triynyl-4-penta-1,3-diynyl-5-tetradeca-1,3,5,7,9,11,13-heptaynylcyclohexa-1,4-diene
SMILESC#CC#CC#CC#CC#CC#CC#CC1=C(C#CC#CC)CC(C#CC#CC#CC)=C(C#CC#CC#CC#CC#CC#C)C1
InChIInChI=1S/C44H12/c1-5-9-13-16-18-20-22-23-25-27-30-33-37-42-40-44(38-34-29-26-24-21-19-17-14-10-6-2)43(36-32-28-15-11-7-3)39-41(42)35-31-12-8-4/h1-2H,39-40H2,3-4H3
InChIKeyMNVNVOZCKFICIA-UHFFFAOYSA-N
MW540.58 g/mol
LogP2.73
Rot. Bonds

About 1-dodeca-1,3,5,7,9,11-hexaynyl-2-hepta-1,3,5-triynyl-4-penta-1,3-diynyl-5-tetradeca-1,3,5,7,9,11,13-heptaynylcyclohexa-1,4-diene

1-dodeca-1,3,5,7,9,11-hexaynyl-2-hepta-1,3,5-triynyl-4-penta-1,3-diynyl-5-tetradeca-1,3,5,7,9,11,13-heptaynylcyclohexa-1,4-diene (PubChem CID 54082101) has the molecular formula C44H12 and a molecular weight of 540.58 g/mol. Its IUPAC name is 1-dodeca-1,3,5,7,9,11-hexaynyl-2-hepta-1,3,5-triynyl-4-penta-1,3-diynyl-5-tetradeca-1,3,5,7,9,11,13-heptaynylcyclohexa-1,4-diene.

Molecular Properties

Compound Name1-dodeca-1,3,5,7,9,11-hexaynyl-2-hepta-1,3,5-triynyl-4-penta-1,3-diynyl-5-tetradeca-1,3,5,7,9,11,13-heptaynylcyclohexa-1,4-diene
PubChem CID54082101
Molecular FormulaC44H12
Molecular Weight540.58 g/mol
Exact Mass540.09
IUPAC Name1-dodeca-1,3,5,7,9,11-hexaynyl-2-hepta-1,3,5-triynyl-4-penta-1,3-diynyl-5-tetradeca-1,3,5,7,9,11,13-heptaynylcyclohexa-1,4-diene
SMILESC#CC#CC#CC#CC#CC#CC#CC1=C(C#CC#CC)CC(C#CC#CC#CC)=C(C#CC#CC#CC#CC#CC#C)C1
InChIInChI=1S/C44H12/c1-5-9-13-16-18-20-22-23-25-27-30-33-37-42-40-44(38-34-29-26-24-21-19-17-14-10-6-2)43(36-32-28-15-11-7-3)39-41(42)35-31-12-8-4/h1-2H,39-40H2,3-4H3
InChIKeyMNVNVOZCKFICIA-UHFFFAOYSA-N
XLogP2.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.58
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-dodeca-1,3,5,7,9,11-hexaynyl-2-hepta-1,3,5-triynyl-4-penta-1,3-diynyl-5-tetradeca-1,3,5,7,9,11,13-heptaynylcyclohexa-1,4-diene?
The IUPAC name of 1-dodeca-1,3,5,7,9,11-hexaynyl-2-hepta-1,3,5-triynyl-4-penta-1,3-diynyl-5-tetradeca-1,3,5,7,9,11,13-heptaynylcyclohexa-1,4-diene (CID 54082101) is 1-dodeca-1,3,5,7,9,11-hexaynyl-2-hepta-1,3,5-triynyl-4-penta-1,3-diynyl-5-tetradeca-1,3,5,7,9,11,13-heptaynylcyclohexa-1,4-diene.
What is the SMILES notation for 1-dodeca-1,3,5,7,9,11-hexaynyl-2-hepta-1,3,5-triynyl-4-penta-1,3-diynyl-5-tetradeca-1,3,5,7,9,11,13-heptaynylcyclohexa-1,4-diene?
The canonical SMILES for 1-dodeca-1,3,5,7,9,11-hexaynyl-2-hepta-1,3,5-triynyl-4-penta-1,3-diynyl-5-tetradeca-1,3,5,7,9,11,13-heptaynylcyclohexa-1,4-diene is C#CC#CC#CC#CC#CC#CC#CC1=C(C#CC#CC)CC(C#CC#CC#CC)=C(C#CC#CC#CC#CC#CC#C)C1.
What is the InChIKey of 1-dodeca-1,3,5,7,9,11-hexaynyl-2-hepta-1,3,5-triynyl-4-penta-1,3-diynyl-5-tetradeca-1,3,5,7,9,11,13-heptaynylcyclohexa-1,4-diene?
The InChIKey is MNVNVOZCKFICIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H12/c1-5-9-13-16-18-20-22-23-25-27-30-33-37-42-40-44(38-34-29-26-24-21-19-17-14-10-6-2)43(36-32-28-15-11-7-3)39-41(42)35-31-12-8-4/h1-2H,39-40H2,3-4H3.
What are the key properties of 1-dodeca-1,3,5,7,9,11-hexaynyl-2-hepta-1,3,5-triynyl-4-penta-1,3-diynyl-5-tetradeca-1,3,5,7,9,11,13-heptaynylcyclohexa-1,4-diene?
1-dodeca-1,3,5,7,9,11-hexaynyl-2-hepta-1,3,5-triynyl-4-penta-1,3-diynyl-5-tetradeca-1,3,5,7,9,11,13-heptaynylcyclohexa-1,4-diene has a molecular weight of 540.58 g/mol, XLogP of 2.73, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodeca-1,3,5,7,9,11-hexaynyl-2-hepta-1,3,5-triynyl-4-penta-1,3-diynyl-5-tetradeca-1,3,5,7,9,11,13-heptaynylcyclohexa-1,4-diene is sourced from PubChem (CID 54082101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).