[2-(4,8-ditert-butyl-1,2,10,11-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenyl]-diethylphosphane

C34H46O3P2 — CID 122389535

IUPAC[2-(4,8-ditert-butyl-1,2,10,11-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenyl]-diethylphosphane
SMILESCCP(CC)c1ccccc1Op1oc2c(C(C)(C)C)cc(C)c(C)c2c2c(C)c(C)cc(C(C)(C)C)c2o1
InChIInChI=1S/C34H46O3P2/c1-13-38(14-2)28-18-16-15-17-27(28)35-39-36-31-25(33(7,8)9)19-21(3)23(5)29(31)30-24(6)22(4)20-26(32(30)37-39)34(10,11)12/h15-20H,13-14H2,1-12H3
InChIKeyGHUVFLRLFVCHLM-UHFFFAOYSA-N
MW564.69 g/mol
LogP11.11
Rot. Bonds5

About [2-(4,8-ditert-butyl-1,2,10,11-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenyl]-diethylphosphane

[2-(4,8-ditert-butyl-1,2,10,11-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenyl]-diethylphosphane (PubChem CID 122389535) has the molecular formula C34H46O3P2 and a molecular weight of 564.69 g/mol. Its IUPAC name is [2-(4,8-ditert-butyl-1,2,10,11-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenyl]-diethylphosphane.

Molecular Properties

Compound Name[2-(4,8-ditert-butyl-1,2,10,11-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenyl]-diethylphosphane
PubChem CID122389535
Molecular FormulaC34H46O3P2
Molecular Weight564.69 g/mol
Exact Mass564.29
IUPAC Name[2-(4,8-ditert-butyl-1,2,10,11-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenyl]-diethylphosphane
SMILESCCP(CC)c1ccccc1Op1oc2c(C(C)(C)C)cc(C)c(C)c2c2c(C)c(C)cc(C(C)(C)C)c2o1
InChIInChI=1S/C34H46O3P2/c1-13-38(14-2)28-18-16-15-17-27(28)35-39-36-31-25(33(7,8)9)19-21(3)23(5)29(31)30-24(6)22(4)20-26(32(30)37-39)34(10,11)12/h15-20H,13-14H2,1-12H3
InChIKeyGHUVFLRLFVCHLM-UHFFFAOYSA-N
XLogP11.11
TPSA35.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.69
LogP ≤ 511.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis(acetonitrile);4,8-ditert-butyl-6-[2-[2-(4,8-ditert-butyl-1,2,10,11-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenyl]phenoxy]-1,2,10,11-tetramethylbenzo[d][1,3,2]benzodioxaphosphepine
CID 154728144
4,8-ditert-butyl-6-[2-[2-(4,8-ditert-butyl-1,2,10-trimethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenyl]phenoxy]-1,2,10,11-tetramethylbenzo[d][1,3,2]benzodioxaphosphepine
CID 102435583
4,8-ditert-butyl-6-[[3-[(4,8-ditert-butyl-1,2,10,11-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxymethyl]phenyl]methoxy]-1,2,10,11-tetramethylbenzo[d][1,3,2]benzodioxaphosphepine
CID 21019051
2-(4,8-ditert-butyl-1,2,10,11-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyethyl-bis(3,5-dimethylphenyl)phosphane
CID 11204613
(9S)-6,13-ditert-butyl-9-[2-[2-[4-tert-butyl-8-(2,2-dimethylpropyl)-1,2,10,11-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl]oxyphenyl]phenoxy]-3,4,15,16-tetramethyl-8-oxa-9-phosphatricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene
CID 129111712
N,N'-bis(4,8-ditert-butyl-1,2,10,11-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)-N,N'-diphenylbutane-1,4-diamine
CID 21019042
4,8-ditert-butyl-6-(2-ethoxyphenoxy)-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepine
CID 67613320
1,2,4,8,10,11-hexamethyl-6-naphthalen-2-yloxybenzo[d][1,3,2]benzodioxaphosphepine
CID 20693420
(2-diethylphosphanylphenyl)-diethylphosphane
CID 14874086
4,8-ditert-butyl-6-[4-(4,8-ditert-butyl-2,10-dimethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenoxy]-2,10-dimethylbenzo[d][1,3,2]benzodioxaphosphepine
CID 21130889
6-(2-tert-butyl-4-methylphenoxy)benzo[d][1,3,2]benzodioxaphosphepine
CID 14637270
3-(6-tert-butyl-2,3,4-trimethylphenyl)-3-phenyldioxirane
CID 11460670

Frequently Asked Questions

What is the IUPAC name of [2-(4,8-ditert-butyl-1,2,10,11-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenyl]-diethylphosphane?
The IUPAC name of [2-(4,8-ditert-butyl-1,2,10,11-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenyl]-diethylphosphane (CID 122389535) is [2-(4,8-ditert-butyl-1,2,10,11-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenyl]-diethylphosphane.
What is the SMILES notation for [2-(4,8-ditert-butyl-1,2,10,11-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenyl]-diethylphosphane?
The canonical SMILES for [2-(4,8-ditert-butyl-1,2,10,11-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenyl]-diethylphosphane is CCP(CC)c1ccccc1Op1oc2c(C(C)(C)C)cc(C)c(C)c2c2c(C)c(C)cc(C(C)(C)C)c2o1.
What is the InChIKey of [2-(4,8-ditert-butyl-1,2,10,11-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenyl]-diethylphosphane?
The InChIKey is GHUVFLRLFVCHLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46O3P2/c1-13-38(14-2)28-18-16-15-17-27(28)35-39-36-31-25(33(7,8)9)19-21(3)23(5)29(31)30-24(6)22(4)20-26(32(30)37-39)34(10,11)12/h15-20H,13-14H2,1-12H3.
What are the key properties of [2-(4,8-ditert-butyl-1,2,10,11-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenyl]-diethylphosphane?
[2-(4,8-ditert-butyl-1,2,10,11-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenyl]-diethylphosphane has a molecular weight of 564.69 g/mol, XLogP of 11.11, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4,8-ditert-butyl-1,2,10,11-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenyl]-diethylphosphane is sourced from PubChem (CID 122389535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).