[3-ethoxy-4-(2,4,10-tritert-butyl-8-prop-1-en-2-ylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxybutyl]-diphenylphosphane

C45H58O4P2 — CID 89089639

IUPAC[3-ethoxy-4-(2,4,10-tritert-butyl-8-prop-1-en-2-ylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxybutyl]-diphenylphosphane
SMILESC=C(C)c1cc(C(C)(C)C)cc2c1op(OCC(CCP(c1ccccc1)c1ccccc1)OCC)oc1c(C(C)(C)C)cc(C(C)(C)C)cc12
InChIInChI=1S/C45H58O4P2/c1-13-46-34(24-25-50(35-20-16-14-17-21-35)36-22-18-15-19-23-36)30-47-51-48-41-37(31(2)3)26-32(43(4,5)6)27-38(41)39-28-33(44(7,8)9)29-40(42(39)49-51)45(10,11)12/h14-23,26-29,34H,2,13,24-25,30H2,1,3-12H3
InChIKeyQXRITVOSFNLJIG-UHFFFAOYSA-N
MW724.90 g/mol
LogP12.57
Rot. Bonds11

About [3-ethoxy-4-(2,4,10-tritert-butyl-8-prop-1-en-2-ylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxybutyl]-diphenylphosphane

[3-ethoxy-4-(2,4,10-tritert-butyl-8-prop-1-en-2-ylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxybutyl]-diphenylphosphane (PubChem CID 89089639) has the molecular formula C45H58O4P2 and a molecular weight of 724.90 g/mol. Its IUPAC name is [3-ethoxy-4-(2,4,10-tritert-butyl-8-prop-1-en-2-ylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxybutyl]-diphenylphosphane.

Molecular Properties

Compound Name[3-ethoxy-4-(2,4,10-tritert-butyl-8-prop-1-en-2-ylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxybutyl]-diphenylphosphane
PubChem CID89089639
Molecular FormulaC45H58O4P2
Molecular Weight724.90 g/mol
Exact Mass724.38
IUPAC Name[3-ethoxy-4-(2,4,10-tritert-butyl-8-prop-1-en-2-ylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxybutyl]-diphenylphosphane
SMILESC=C(C)c1cc(C(C)(C)C)cc2c1op(OCC(CCP(c1ccccc1)c1ccccc1)OCC)oc1c(C(C)(C)C)cc(C(C)(C)C)cc12
InChIInChI=1S/C45H58O4P2/c1-13-46-34(24-25-50(35-20-16-14-17-21-35)36-22-18-15-19-23-36)30-47-51-48-41-37(31(2)3)26-32(43(4,5)6)27-38(41)39-28-33(44(7,8)9)29-40(42(39)49-51)45(10,11)12/h14-23,26-29,34H,2,13,24-25,30H2,1,3-12H3
InChIKeyQXRITVOSFNLJIG-UHFFFAOYSA-N
XLogP12.57
TPSA44.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.90
LogP ≤ 512.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-ethoxy-4-(2,4,10-tritert-butyl-8-prop-1-en-2-ylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxybutyl]-diphenylphosphane?
The IUPAC name of [3-ethoxy-4-(2,4,10-tritert-butyl-8-prop-1-en-2-ylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxybutyl]-diphenylphosphane (CID 89089639) is [3-ethoxy-4-(2,4,10-tritert-butyl-8-prop-1-en-2-ylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxybutyl]-diphenylphosphane.
What is the SMILES notation for [3-ethoxy-4-(2,4,10-tritert-butyl-8-prop-1-en-2-ylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxybutyl]-diphenylphosphane?
The canonical SMILES for [3-ethoxy-4-(2,4,10-tritert-butyl-8-prop-1-en-2-ylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxybutyl]-diphenylphosphane is C=C(C)c1cc(C(C)(C)C)cc2c1op(OCC(CCP(c1ccccc1)c1ccccc1)OCC)oc1c(C(C)(C)C)cc(C(C)(C)C)cc12.
What is the InChIKey of [3-ethoxy-4-(2,4,10-tritert-butyl-8-prop-1-en-2-ylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxybutyl]-diphenylphosphane?
The InChIKey is QXRITVOSFNLJIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H58O4P2/c1-13-46-34(24-25-50(35-20-16-14-17-21-35)36-22-18-15-19-23-36)30-47-51-48-41-37(31(2)3)26-32(43(4,5)6)27-38(41)39-28-33(44(7,8)9)29-40(42(39)49-51)45(10,11)12/h14-23,26-29,34H,2,13,24-25,30H2,1,3-12H3.
What are the key properties of [3-ethoxy-4-(2,4,10-tritert-butyl-8-prop-1-en-2-ylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxybutyl]-diphenylphosphane?
[3-ethoxy-4-(2,4,10-tritert-butyl-8-prop-1-en-2-ylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxybutyl]-diphenylphosphane has a molecular weight of 724.90 g/mol, XLogP of 12.57, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethoxy-4-(2,4,10-tritert-butyl-8-prop-1-en-2-ylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxybutyl]-diphenylphosphane is sourced from PubChem (CID 89089639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).