4-cyclohepta-1,3,6-trien-1-yl-2-(2,6-diphenylphenoxy)-5-methyl-4-phenyl-1,3,2-dioxaphospholane

C34H29O3P — CID 139438081

IUPAC4-cyclohepta-1,3,6-trien-1-yl-2-(2,6-diphenylphenoxy)-5-methyl-4-phenyl-1,3,2-dioxaphospholane
SMILESCC1OP(Oc2c(-c3ccccc3)cccc2-c2ccccc2)OC1(C1=CC=CCC=C1)c1ccccc1
InChIInChI=1S/C34H29O3P/c1-26-34(30-22-13-6-14-23-30,29-20-11-2-3-12-21-29)37-38(35-26)36-33-31(27-16-7-4-8-17-27)24-15-25-32(33)28-18-9-5-10-19-28/h2,4-26H,3H2,1H3
InChIKeyAMFHUQFTFCLQFH-UHFFFAOYSA-N
MW516.58 g/mol
LogP9.40
Rot. Bonds6

About 4-cyclohepta-1,3,6-trien-1-yl-2-(2,6-diphenylphenoxy)-5-methyl-4-phenyl-1,3,2-dioxaphospholane

4-cyclohepta-1,3,6-trien-1-yl-2-(2,6-diphenylphenoxy)-5-methyl-4-phenyl-1,3,2-dioxaphospholane (PubChem CID 139438081) has the molecular formula C34H29O3P and a molecular weight of 516.58 g/mol. Its IUPAC name is 4-cyclohepta-1,3,6-trien-1-yl-2-(2,6-diphenylphenoxy)-5-methyl-4-phenyl-1,3,2-dioxaphospholane.

Molecular Properties

Compound Name4-cyclohepta-1,3,6-trien-1-yl-2-(2,6-diphenylphenoxy)-5-methyl-4-phenyl-1,3,2-dioxaphospholane
PubChem CID139438081
Molecular FormulaC34H29O3P
Molecular Weight516.58 g/mol
Exact Mass516.19
IUPAC Name4-cyclohepta-1,3,6-trien-1-yl-2-(2,6-diphenylphenoxy)-5-methyl-4-phenyl-1,3,2-dioxaphospholane
SMILESCC1OP(Oc2c(-c3ccccc3)cccc2-c2ccccc2)OC1(C1=CC=CCC=C1)c1ccccc1
InChIInChI=1S/C34H29O3P/c1-26-34(30-22-13-6-14-23-30,29-20-11-2-3-12-21-29)37-38(35-26)36-33-31(27-16-7-4-8-17-27)24-15-25-32(33)28-18-9-5-10-19-28/h2,4-26H,3H2,1H3
InChIKeyAMFHUQFTFCLQFH-UHFFFAOYSA-N
XLogP9.40
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.58
LogP ≤ 59.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-cyclohepta-1,3,6-trien-1-yl-2-(2,6-diphenylphenoxy)-5-methyl-4-phenyl-1,3,2-dioxaphospholane?
The IUPAC name of 4-cyclohepta-1,3,6-trien-1-yl-2-(2,6-diphenylphenoxy)-5-methyl-4-phenyl-1,3,2-dioxaphospholane (CID 139438081) is 4-cyclohepta-1,3,6-trien-1-yl-2-(2,6-diphenylphenoxy)-5-methyl-4-phenyl-1,3,2-dioxaphospholane.
What is the SMILES notation for 4-cyclohepta-1,3,6-trien-1-yl-2-(2,6-diphenylphenoxy)-5-methyl-4-phenyl-1,3,2-dioxaphospholane?
The canonical SMILES for 4-cyclohepta-1,3,6-trien-1-yl-2-(2,6-diphenylphenoxy)-5-methyl-4-phenyl-1,3,2-dioxaphospholane is CC1OP(Oc2c(-c3ccccc3)cccc2-c2ccccc2)OC1(C1=CC=CCC=C1)c1ccccc1.
What is the InChIKey of 4-cyclohepta-1,3,6-trien-1-yl-2-(2,6-diphenylphenoxy)-5-methyl-4-phenyl-1,3,2-dioxaphospholane?
The InChIKey is AMFHUQFTFCLQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29O3P/c1-26-34(30-22-13-6-14-23-30,29-20-11-2-3-12-21-29)37-38(35-26)36-33-31(27-16-7-4-8-17-27)24-15-25-32(33)28-18-9-5-10-19-28/h2,4-26H,3H2,1H3.
What are the key properties of 4-cyclohepta-1,3,6-trien-1-yl-2-(2,6-diphenylphenoxy)-5-methyl-4-phenyl-1,3,2-dioxaphospholane?
4-cyclohepta-1,3,6-trien-1-yl-2-(2,6-diphenylphenoxy)-5-methyl-4-phenyl-1,3,2-dioxaphospholane has a molecular weight of 516.58 g/mol, XLogP of 9.40, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohepta-1,3,6-trien-1-yl-2-(2,6-diphenylphenoxy)-5-methyl-4-phenyl-1,3,2-dioxaphospholane is sourced from PubChem (CID 139438081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).