2-(4,8-ditert-butyl-1,2,10,11-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyethyl-bis(3,5-dimethylphenyl)phosphane

C42H54O3P2 — CID 11204613

About 2-(4,8-ditert-butyl-1,2,10,11-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyethyl-bis(3,5-dimethylphenyl)phosphane

2-(4,8-ditert-butyl-1,2,10,11-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyethyl-bis(3,5-dimethylphenyl)phosphane (PubChem CID 11204613) has the molecular formula C42H54O3P2 and a molecular weight of 668.84 g/mol. Its IUPAC name is 2-(4,8-ditert-butyl-1,2,10,11-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyethyl-bis(3,5-dimethylphenyl)phosphane.

Molecular Properties

• Compound Name: 2-(4,8-ditert-butyl-1,2,10,11-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyethyl-bis(3,5-dimethylphenyl)phosphane
• PubChem CID: 11204613
• Molecular Formula: C42H54O3P2
• Molecular Weight: 668.84 g/mol
• Exact Mass: 668.35
• IUPAC Name: 2-(4,8-ditert-butyl-1,2,10,11-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyethyl-bis(3,5-dimethylphenyl)phosphane
• SMILES: Cc1cc(C)cc(P(CCOp2oc3c(C(C)(C)C)cc(C)c(C)c3c3c(C)c(C)cc(C(C)(C)C)c3o2)c2cc(C)cc(C)c2)c1
• InChI: InChI=1S/C42H54O3P2/c1-25-17-26(2)20-33(19-25)46(34-21-27(3)18-28(4)22-34)16-15-43-47-44-39-35(41(9,10)11)23-29(5)31(7)37(39)38-32(8)30(6)24-36(40(38)45-47)42(12,13)14/h17-24H,15-16H2,1-14H3
• InChIKey: HLTMFUISEWYNIQ-UHFFFAOYSA-N
• XLogP: 11.91
• TPSA: 35.51 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.84
LogP ≤ 5	11.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

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)oxyethyl-bis(3,5-dimethylphenyl)phosphane?

The IUPAC name of 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) is 2-(4,8-ditert-butyl-1,2,10,11-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyethyl-bis(3,5-dimethylphenyl)phosphane.

What is the SMILES notation for 2-(4,8-ditert-butyl-1,2,10,11-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyethyl-bis(3,5-dimethylphenyl)phosphane?

The canonical SMILES for 2-(4,8-ditert-butyl-1,2,10,11-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyethyl-bis(3,5-dimethylphenyl)phosphane is Cc1cc(C)cc(P(CCOp2oc3c(C(C)(C)C)cc(C)c(C)c3c3c(C)c(C)cc(C(C)(C)C)c3o2)c2cc(C)cc(C)c2)c1.

What is the InChIKey of 2-(4,8-ditert-butyl-1,2,10,11-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyethyl-bis(3,5-dimethylphenyl)phosphane?

The InChIKey is HLTMFUISEWYNIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H54O3P2/c1-25-17-26(2)20-33(19-25)46(34-21-27(3)18-28(4)22-34)16-15-43-47-44-39-35(41(9,10)11)23-29(5)31(7)37(39)38-32(8)30(6)24-36(40(38)45-47)42(12,13)14/h17-24H,15-16H2,1-14H3.

What are the key properties of 2-(4,8-ditert-butyl-1,2,10,11-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyethyl-bis(3,5-dimethylphenyl)phosphane?

2-(4,8-ditert-butyl-1,2,10,11-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyethyl-bis(3,5-dimethylphenyl)phosphane has a molecular weight of 668.84 g/mol, XLogP of 11.91, 6 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)oxyethyl-bis(3,5-dimethylphenyl)phosphane is sourced from PubChem (CID 11204613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).