4,8-dibutyl-2,10-dimethoxy-6-[1-phenyl-2-(2-phenylphospholan-1-yl)ethoxy]benzo[d][1,3,2]benzodioxaphosphepine

C40H48O5P2 — CID 162740205

IUPAC4,8-dibutyl-2,10-dimethoxy-6-[1-phenyl-2-(2-phenylphospholan-1-yl)ethoxy]benzo[d][1,3,2]benzodioxaphosphepine
SMILESCCCCc1cc(OC)cc2c1op(OC(CP1CCCC1c1ccccc1)c1ccccc1)oc1c(CCCC)cc(OC)cc12
InChIInChI=1S/C40H48O5P2/c1-5-7-16-31-24-33(41-3)26-35-36-27-34(42-4)25-32(17-8-6-2)40(36)45-47(44-39(31)35)43-37(29-18-11-9-12-19-29)28-46-23-15-22-38(46)30-20-13-10-14-21-30/h9-14,18-21,24-27,37-38H,5-8,15-17,22-23,28H2,1-4H3
InChIKeyHBUBZRDUTBDLEZ-UHFFFAOYSA-N
MW670.77 g/mol
LogP12.18
Rot. Bonds14

About 4,8-dibutyl-2,10-dimethoxy-6-[1-phenyl-2-(2-phenylphospholan-1-yl)ethoxy]benzo[d][1,3,2]benzodioxaphosphepine

4,8-dibutyl-2,10-dimethoxy-6-[1-phenyl-2-(2-phenylphospholan-1-yl)ethoxy]benzo[d][1,3,2]benzodioxaphosphepine (PubChem CID 162740205) has the molecular formula C40H48O5P2 and a molecular weight of 670.77 g/mol. Its IUPAC name is 4,8-dibutyl-2,10-dimethoxy-6-[1-phenyl-2-(2-phenylphospholan-1-yl)ethoxy]benzo[d][1,3,2]benzodioxaphosphepine.

Molecular Properties

Compound Name4,8-dibutyl-2,10-dimethoxy-6-[1-phenyl-2-(2-phenylphospholan-1-yl)ethoxy]benzo[d][1,3,2]benzodioxaphosphepine
PubChem CID162740205
Molecular FormulaC40H48O5P2
Molecular Weight670.77 g/mol
Exact Mass670.30
IUPAC Name4,8-dibutyl-2,10-dimethoxy-6-[1-phenyl-2-(2-phenylphospholan-1-yl)ethoxy]benzo[d][1,3,2]benzodioxaphosphepine
SMILESCCCCc1cc(OC)cc2c1op(OC(CP1CCCC1c1ccccc1)c1ccccc1)oc1c(CCCC)cc(OC)cc12
InChIInChI=1S/C40H48O5P2/c1-5-7-16-31-24-33(41-3)26-35-36-27-34(42-4)25-32(17-8-6-2)40(36)45-47(44-39(31)35)43-37(29-18-11-9-12-19-29)28-46-23-15-22-38(46)30-20-13-10-14-21-30/h9-14,18-21,24-27,37-38H,5-8,15-17,22-23,28H2,1-4H3
InChIKeyHBUBZRDUTBDLEZ-UHFFFAOYSA-N
XLogP12.18
TPSA53.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.77
LogP ≤ 512.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,8-dibutyl-2,10-dimethoxy-6-[1-phenyl-2-(2-phenylphospholan-1-yl)ethoxy]benzo[d][1,3,2]benzodioxaphosphepine?
The IUPAC name of 4,8-dibutyl-2,10-dimethoxy-6-[1-phenyl-2-(2-phenylphospholan-1-yl)ethoxy]benzo[d][1,3,2]benzodioxaphosphepine (CID 162740205) is 4,8-dibutyl-2,10-dimethoxy-6-[1-phenyl-2-(2-phenylphospholan-1-yl)ethoxy]benzo[d][1,3,2]benzodioxaphosphepine.
What is the SMILES notation for 4,8-dibutyl-2,10-dimethoxy-6-[1-phenyl-2-(2-phenylphospholan-1-yl)ethoxy]benzo[d][1,3,2]benzodioxaphosphepine?
The canonical SMILES for 4,8-dibutyl-2,10-dimethoxy-6-[1-phenyl-2-(2-phenylphospholan-1-yl)ethoxy]benzo[d][1,3,2]benzodioxaphosphepine is CCCCc1cc(OC)cc2c1op(OC(CP1CCCC1c1ccccc1)c1ccccc1)oc1c(CCCC)cc(OC)cc12.
What is the InChIKey of 4,8-dibutyl-2,10-dimethoxy-6-[1-phenyl-2-(2-phenylphospholan-1-yl)ethoxy]benzo[d][1,3,2]benzodioxaphosphepine?
The InChIKey is HBUBZRDUTBDLEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48O5P2/c1-5-7-16-31-24-33(41-3)26-35-36-27-34(42-4)25-32(17-8-6-2)40(36)45-47(44-39(31)35)43-37(29-18-11-9-12-19-29)28-46-23-15-22-38(46)30-20-13-10-14-21-30/h9-14,18-21,24-27,37-38H,5-8,15-17,22-23,28H2,1-4H3.
What are the key properties of 4,8-dibutyl-2,10-dimethoxy-6-[1-phenyl-2-(2-phenylphospholan-1-yl)ethoxy]benzo[d][1,3,2]benzodioxaphosphepine?
4,8-dibutyl-2,10-dimethoxy-6-[1-phenyl-2-(2-phenylphospholan-1-yl)ethoxy]benzo[d][1,3,2]benzodioxaphosphepine has a molecular weight of 670.77 g/mol, XLogP of 12.18, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-dibutyl-2,10-dimethoxy-6-[1-phenyl-2-(2-phenylphospholan-1-yl)ethoxy]benzo[d][1,3,2]benzodioxaphosphepine is sourced from PubChem (CID 162740205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).