3-[3-(2-bicyclo[4.1.0]hepta-2,4-dienyl)-5-phenylphenyl]bicyclo[5.1.0]octa-2,4-diene

C27H24 — CID 142142833

IUPAC3-[3-(2-bicyclo[4.1.0]hepta-2,4-dienyl)-5-phenylphenyl]bicyclo[5.1.0]octa-2,4-diene
SMILESC1=CC2CC2C(c2cc(C3=CC4CC4CC=C3)cc(-c3ccccc3)c2)=C1
InChIInChI=1S/C27H24/c1-2-6-18(7-3-1)22-14-24(20-9-4-8-19-12-23(19)13-20)16-25(15-22)26-11-5-10-21-17-27(21)26/h1-7,9-11,13-16,19,21,23,27H,8,12,17H2
InChIKeyLOPOQFWVUQNETH-UHFFFAOYSA-N
MW348.49 g/mol
LogP6.92
Rot. Bonds3

About 3-[3-(2-bicyclo[4.1.0]hepta-2,4-dienyl)-5-phenylphenyl]bicyclo[5.1.0]octa-2,4-diene

3-[3-(2-bicyclo[4.1.0]hepta-2,4-dienyl)-5-phenylphenyl]bicyclo[5.1.0]octa-2,4-diene (PubChem CID 142142833) has the molecular formula C27H24 and a molecular weight of 348.49 g/mol. Its IUPAC name is 3-[3-(2-bicyclo[4.1.0]hepta-2,4-dienyl)-5-phenylphenyl]bicyclo[5.1.0]octa-2,4-diene.

Molecular Properties

Compound Name3-[3-(2-bicyclo[4.1.0]hepta-2,4-dienyl)-5-phenylphenyl]bicyclo[5.1.0]octa-2,4-diene
PubChem CID142142833
Molecular FormulaC27H24
Molecular Weight348.49 g/mol
Exact Mass348.19
IUPAC Name3-[3-(2-bicyclo[4.1.0]hepta-2,4-dienyl)-5-phenylphenyl]bicyclo[5.1.0]octa-2,4-diene
SMILESC1=CC2CC2C(c2cc(C3=CC4CC4CC=C3)cc(-c3ccccc3)c2)=C1
InChIInChI=1S/C27H24/c1-2-6-18(7-3-1)22-14-24(20-9-4-8-19-12-23(19)13-20)16-25(15-22)26-11-5-10-21-17-27(21)26/h1-7,9-11,13-16,19,21,23,27H,8,12,17H2
InChIKeyLOPOQFWVUQNETH-UHFFFAOYSA-N
XLogP6.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.49
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-bicyclo[4.1.0]hepta-2,4-dienyl)-5-phenylphenyl]bicyclo[5.1.0]octa-2,4-diene?
The IUPAC name of 3-[3-(2-bicyclo[4.1.0]hepta-2,4-dienyl)-5-phenylphenyl]bicyclo[5.1.0]octa-2,4-diene (CID 142142833) is 3-[3-(2-bicyclo[4.1.0]hepta-2,4-dienyl)-5-phenylphenyl]bicyclo[5.1.0]octa-2,4-diene.
What is the SMILES notation for 3-[3-(2-bicyclo[4.1.0]hepta-2,4-dienyl)-5-phenylphenyl]bicyclo[5.1.0]octa-2,4-diene?
The canonical SMILES for 3-[3-(2-bicyclo[4.1.0]hepta-2,4-dienyl)-5-phenylphenyl]bicyclo[5.1.0]octa-2,4-diene is C1=CC2CC2C(c2cc(C3=CC4CC4CC=C3)cc(-c3ccccc3)c2)=C1.
What is the InChIKey of 3-[3-(2-bicyclo[4.1.0]hepta-2,4-dienyl)-5-phenylphenyl]bicyclo[5.1.0]octa-2,4-diene?
The InChIKey is LOPOQFWVUQNETH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24/c1-2-6-18(7-3-1)22-14-24(20-9-4-8-19-12-23(19)13-20)16-25(15-22)26-11-5-10-21-17-27(21)26/h1-7,9-11,13-16,19,21,23,27H,8,12,17H2.
What are the key properties of 3-[3-(2-bicyclo[4.1.0]hepta-2,4-dienyl)-5-phenylphenyl]bicyclo[5.1.0]octa-2,4-diene?
3-[3-(2-bicyclo[4.1.0]hepta-2,4-dienyl)-5-phenylphenyl]bicyclo[5.1.0]octa-2,4-diene has a molecular weight of 348.49 g/mol, XLogP of 6.92, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-bicyclo[4.1.0]hepta-2,4-dienyl)-5-phenylphenyl]bicyclo[5.1.0]octa-2,4-diene is sourced from PubChem (CID 142142833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).