3-bicyclo[4.2.0]octa-1(6),2,4-trienyl(diphenyl)methanol;3-[chloro(diphenyl)methyl]bicyclo[4.2.0]octa-1(6),2,4-triene

C42H35ClO — CID 161333697

IUPAC3-bicyclo[4.2.0]octa-1(6),2,4-trienyl(diphenyl)methanol;3-[chloro(diphenyl)methyl]bicyclo[4.2.0]octa-1(6),2,4-triene
SMILESClC(c1ccccc1)(c1ccccc1)c1ccc2c(c1)CC2.OC(c1ccccc1)(c1ccccc1)c1ccc2c(c1)CC2
InChIInChI=1S/C21H17Cl.C21H18O/c2*22-21(18-7-3-1-4-8-18,19-9-5-2-6-10-19)20-14-13-16-11-12-17(16)15-20/h1-10,13-15H,11-12H2;1-10,13-15,22H,11-12H2
InChIKeyVLTCVMCRDFYMNZ-UHFFFAOYSA-N
MW591.19 g/mol
LogP9.39
Rot. Bonds6

About 3-bicyclo[4.2.0]octa-1(6),2,4-trienyl(diphenyl)methanol;3-[chloro(diphenyl)methyl]bicyclo[4.2.0]octa-1(6),2,4-triene

3-bicyclo[4.2.0]octa-1(6),2,4-trienyl(diphenyl)methanol;3-[chloro(diphenyl)methyl]bicyclo[4.2.0]octa-1(6),2,4-triene (PubChem CID 161333697) has the molecular formula C42H35ClO and a molecular weight of 591.19 g/mol. Its IUPAC name is 3-bicyclo[4.2.0]octa-1(6),2,4-trienyl(diphenyl)methanol;3-[chloro(diphenyl)methyl]bicyclo[4.2.0]octa-1(6),2,4-triene.

Molecular Properties

Compound Name3-bicyclo[4.2.0]octa-1(6),2,4-trienyl(diphenyl)methanol;3-[chloro(diphenyl)methyl]bicyclo[4.2.0]octa-1(6),2,4-triene
PubChem CID161333697
Molecular FormulaC42H35ClO
Molecular Weight591.19 g/mol
Exact Mass590.24
IUPAC Name3-bicyclo[4.2.0]octa-1(6),2,4-trienyl(diphenyl)methanol;3-[chloro(diphenyl)methyl]bicyclo[4.2.0]octa-1(6),2,4-triene
SMILESClC(c1ccccc1)(c1ccccc1)c1ccc2c(c1)CC2.OC(c1ccccc1)(c1ccccc1)c1ccc2c(c1)CC2
InChIInChI=1S/C21H17Cl.C21H18O/c2*22-21(18-7-3-1-4-8-18,19-9-5-2-6-10-19)20-14-13-16-11-12-17(16)15-20/h1-10,13-15H,11-12H2;1-10,13-15,22H,11-12H2
InChIKeyVLTCVMCRDFYMNZ-UHFFFAOYSA-N
XLogP9.39
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.19
LogP ≤ 59.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 3-bicyclo[4.2.0]octa-1(6),2,4-trienyl(diphenyl)methanol;3-[chloro(diphenyl)methyl]bicyclo[4.2.0]octa-1(6),2,4-triene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-bicyclo[4.2.0]octa-1(6),2,4-trienyl(diphenyl)methanol;3-[chloro(diphenyl)methyl]bicyclo[4.2.0]octa-1(6),2,4-triene?
The IUPAC name of 3-bicyclo[4.2.0]octa-1(6),2,4-trienyl(diphenyl)methanol;3-[chloro(diphenyl)methyl]bicyclo[4.2.0]octa-1(6),2,4-triene (CID 161333697) is 3-bicyclo[4.2.0]octa-1(6),2,4-trienyl(diphenyl)methanol;3-[chloro(diphenyl)methyl]bicyclo[4.2.0]octa-1(6),2,4-triene.
What is the SMILES notation for 3-bicyclo[4.2.0]octa-1(6),2,4-trienyl(diphenyl)methanol;3-[chloro(diphenyl)methyl]bicyclo[4.2.0]octa-1(6),2,4-triene?
The canonical SMILES for 3-bicyclo[4.2.0]octa-1(6),2,4-trienyl(diphenyl)methanol;3-[chloro(diphenyl)methyl]bicyclo[4.2.0]octa-1(6),2,4-triene is ClC(c1ccccc1)(c1ccccc1)c1ccc2c(c1)CC2.OC(c1ccccc1)(c1ccccc1)c1ccc2c(c1)CC2.
What is the InChIKey of 3-bicyclo[4.2.0]octa-1(6),2,4-trienyl(diphenyl)methanol;3-[chloro(diphenyl)methyl]bicyclo[4.2.0]octa-1(6),2,4-triene?
The InChIKey is VLTCVMCRDFYMNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl.C21H18O/c2*22-21(18-7-3-1-4-8-18,19-9-5-2-6-10-19)20-14-13-16-11-12-17(16)15-20/h1-10,13-15H,11-12H2;1-10,13-15,22H,11-12H2.
What are the key properties of 3-bicyclo[4.2.0]octa-1(6),2,4-trienyl(diphenyl)methanol;3-[chloro(diphenyl)methyl]bicyclo[4.2.0]octa-1(6),2,4-triene?
3-bicyclo[4.2.0]octa-1(6),2,4-trienyl(diphenyl)methanol;3-[chloro(diphenyl)methyl]bicyclo[4.2.0]octa-1(6),2,4-triene has a molecular weight of 591.19 g/mol, XLogP of 9.39, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bicyclo[4.2.0]octa-1(6),2,4-trienyl(diphenyl)methanol;3-[chloro(diphenyl)methyl]bicyclo[4.2.0]octa-1(6),2,4-triene is sourced from PubChem (CID 161333697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).