3-(6-ethenyl-2,12-diphenyltetradec-9-en-4-yl)bicyclo[4.2.0]octa-1(6),2,4-triene

C36H44 — CID 170686978

IUPAC3-(6-ethenyl-2,12-diphenyltetradec-9-en-4-yl)bicyclo[4.2.0]octa-1(6),2,4-triene
SMILESC=CC(CCC=CCC(CC)c1ccccc1)CC(CC(C)c1ccccc1)c1ccc2c(c1)CC2
InChIInChI=1S/C36H44/c1-4-29(15-9-6-10-16-30(5-2)32-19-13-8-14-20-32)26-36(25-28(3)31-17-11-7-12-18-31)35-24-22-33-21-23-34(33)27-35/h4,6-8,10-14,17-20,22,24,27-30,36H,1,5,9,15-16,21,23,25-26H2,2-3H3
InChIKeyVUFVABGEBDZFHV-UHFFFAOYSA-N
MW476.75 g/mol
LogP10.18
Rot. Bonds14

About 3-(6-ethenyl-2,12-diphenyltetradec-9-en-4-yl)bicyclo[4.2.0]octa-1(6),2,4-triene

3-(6-ethenyl-2,12-diphenyltetradec-9-en-4-yl)bicyclo[4.2.0]octa-1(6),2,4-triene (PubChem CID 170686978) has the molecular formula C36H44 and a molecular weight of 476.75 g/mol. Its IUPAC name is 3-(6-ethenyl-2,12-diphenyltetradec-9-en-4-yl)bicyclo[4.2.0]octa-1(6),2,4-triene.

Molecular Properties

Compound Name3-(6-ethenyl-2,12-diphenyltetradec-9-en-4-yl)bicyclo[4.2.0]octa-1(6),2,4-triene
PubChem CID170686978
Molecular FormulaC36H44
Molecular Weight476.75 g/mol
Exact Mass476.34
IUPAC Name3-(6-ethenyl-2,12-diphenyltetradec-9-en-4-yl)bicyclo[4.2.0]octa-1(6),2,4-triene
SMILESC=CC(CCC=CCC(CC)c1ccccc1)CC(CC(C)c1ccccc1)c1ccc2c(c1)CC2
InChIInChI=1S/C36H44/c1-4-29(15-9-6-10-16-30(5-2)32-19-13-8-14-20-32)26-36(25-28(3)31-17-11-7-12-18-31)35-24-22-33-21-23-34(33)27-35/h4,6-8,10-14,17-20,22,24,27-30,36H,1,5,9,15-16,21,23,25-26H2,2-3H3
InChIKeyVUFVABGEBDZFHV-UHFFFAOYSA-N
XLogP10.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.75
LogP ≤ 510.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(6-ethenyl-2,12-diphenyltetradec-9-en-4-yl)bicyclo[4.2.0]octa-1(6),2,4-triene?
The IUPAC name of 3-(6-ethenyl-2,12-diphenyltetradec-9-en-4-yl)bicyclo[4.2.0]octa-1(6),2,4-triene (CID 170686978) is 3-(6-ethenyl-2,12-diphenyltetradec-9-en-4-yl)bicyclo[4.2.0]octa-1(6),2,4-triene.
What is the SMILES notation for 3-(6-ethenyl-2,12-diphenyltetradec-9-en-4-yl)bicyclo[4.2.0]octa-1(6),2,4-triene?
The canonical SMILES for 3-(6-ethenyl-2,12-diphenyltetradec-9-en-4-yl)bicyclo[4.2.0]octa-1(6),2,4-triene is C=CC(CCC=CCC(CC)c1ccccc1)CC(CC(C)c1ccccc1)c1ccc2c(c1)CC2.
What is the InChIKey of 3-(6-ethenyl-2,12-diphenyltetradec-9-en-4-yl)bicyclo[4.2.0]octa-1(6),2,4-triene?
The InChIKey is VUFVABGEBDZFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44/c1-4-29(15-9-6-10-16-30(5-2)32-19-13-8-14-20-32)26-36(25-28(3)31-17-11-7-12-18-31)35-24-22-33-21-23-34(33)27-35/h4,6-8,10-14,17-20,22,24,27-30,36H,1,5,9,15-16,21,23,25-26H2,2-3H3.
What are the key properties of 3-(6-ethenyl-2,12-diphenyltetradec-9-en-4-yl)bicyclo[4.2.0]octa-1(6),2,4-triene?
3-(6-ethenyl-2,12-diphenyltetradec-9-en-4-yl)bicyclo[4.2.0]octa-1(6),2,4-triene has a molecular weight of 476.75 g/mol, XLogP of 10.18, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-ethenyl-2,12-diphenyltetradec-9-en-4-yl)bicyclo[4.2.0]octa-1(6),2,4-triene is sourced from PubChem (CID 170686978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).