2-[2-(4-chlorophenyl)phenyl]-9-(4-fluorophenyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-ol

C33H22ClFO — CID 134253360

IUPAC2-[2-(4-chlorophenyl)phenyl]-9-(4-fluorophenyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-ol
SMILESOC1(c2ccccc2-c2ccc(Cl)cc2)c2ccccc2C=C(c2ccc(F)cc2)c2ccccc21
InChIInChI=1S/C33H22ClFO/c34-25-17-13-22(14-18-25)27-8-2-5-11-31(27)33(36)30-10-4-1-7-24(30)21-29(23-15-19-26(35)20-16-23)28-9-3-6-12-32(28)33/h1-21,36H
InChIKeyNRTCKRBPIYGUHH-UHFFFAOYSA-N
MW488.99 g/mol
LogP8.33
Rot. Bonds3

About 2-[2-(4-chlorophenyl)phenyl]-9-(4-fluorophenyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-ol

2-[2-(4-chlorophenyl)phenyl]-9-(4-fluorophenyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-ol (PubChem CID 134253360) has the molecular formula C33H22ClFO and a molecular weight of 488.99 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)phenyl]-9-(4-fluorophenyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-ol.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)phenyl]-9-(4-fluorophenyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-ol
PubChem CID134253360
Molecular FormulaC33H22ClFO
Molecular Weight488.99 g/mol
Exact Mass488.13
IUPAC Name2-[2-(4-chlorophenyl)phenyl]-9-(4-fluorophenyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-ol
SMILESOC1(c2ccccc2-c2ccc(Cl)cc2)c2ccccc2C=C(c2ccc(F)cc2)c2ccccc21
InChIInChI=1S/C33H22ClFO/c34-25-17-13-22(14-18-25)27-8-2-5-11-31(27)33(36)30-10-4-1-7-24(30)21-29(23-15-19-26(35)20-16-23)28-9-3-6-12-32(28)33/h1-21,36H
InChIKeyNRTCKRBPIYGUHH-UHFFFAOYSA-N
XLogP8.33
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.99
LogP ≤ 58.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)phenyl]-9-(4-fluorophenyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-ol?
The IUPAC name of 2-[2-(4-chlorophenyl)phenyl]-9-(4-fluorophenyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-ol (CID 134253360) is 2-[2-(4-chlorophenyl)phenyl]-9-(4-fluorophenyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-ol.
What is the SMILES notation for 2-[2-(4-chlorophenyl)phenyl]-9-(4-fluorophenyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-ol?
The canonical SMILES for 2-[2-(4-chlorophenyl)phenyl]-9-(4-fluorophenyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-ol is OC1(c2ccccc2-c2ccc(Cl)cc2)c2ccccc2C=C(c2ccc(F)cc2)c2ccccc21.
What is the InChIKey of 2-[2-(4-chlorophenyl)phenyl]-9-(4-fluorophenyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-ol?
The InChIKey is NRTCKRBPIYGUHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22ClFO/c34-25-17-13-22(14-18-25)27-8-2-5-11-31(27)33(36)30-10-4-1-7-24(30)21-29(23-15-19-26(35)20-16-23)28-9-3-6-12-32(28)33/h1-21,36H.
What are the key properties of 2-[2-(4-chlorophenyl)phenyl]-9-(4-fluorophenyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-ol?
2-[2-(4-chlorophenyl)phenyl]-9-(4-fluorophenyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-ol has a molecular weight of 488.99 g/mol, XLogP of 8.33, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)phenyl]-9-(4-fluorophenyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-ol is sourced from PubChem (CID 134253360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).