6-[2-[3,5-dimethyl-2-(2,4,8,10-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenyl]-4,6-dimethylphenoxy]-5-methylbenzo[c][2,1]benzazaphosphinine

C45H43NO4P2 — CID 23525881

About 6-[2-[3,5-dimethyl-2-(2,4,8,10-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenyl]-4,6-dimethylphenoxy]-5-methylbenzo[c][2,1]benzazaphosphinine

6-[2-[3,5-dimethyl-2-(2,4,8,10-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenyl]-4,6-dimethylphenoxy]-5-methylbenzo[c][2,1]benzazaphosphinine (PubChem CID 23525881) has the molecular formula C45H43NO4P2 and a molecular weight of 723.79 g/mol. Its IUPAC name is 6-[2-[3,5-dimethyl-2-(2,4,8,10-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenyl]-4,6-dimethylphenoxy]-5-methylbenzo[c][2,1]benzazaphosphinine.

Molecular Properties

• Compound Name: 6-[2-[3,5-dimethyl-2-(2,4,8,10-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenyl]-4,6-dimethylphenoxy]-5-methylbenzo[c][2,1]benzazaphosphinine
• PubChem CID: 23525881
• Molecular Formula: C45H43NO4P2
• Molecular Weight: 723.79 g/mol
• Exact Mass: 723.27
• IUPAC Name: 6-[2-[3,5-dimethyl-2-(2,4,8,10-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenyl]-4,6-dimethylphenoxy]-5-methylbenzo[c][2,1]benzazaphosphinine
• SMILES: Cc1cc(C)c(OP2c3ccccc3-c3ccccc3N2C)c(-c2cc(C)cc(C)c2Op2oc3c(C)cc(C)cc3c3cc(C)cc(C)c3o2)c1
• InChI: InChI=1S/C45H43NO4P2/c1-26-18-30(5)42(47-51-41-17-13-11-15-35(41)34-14-10-12-16-40(34)46(51)9)36(22-26)37-23-27(2)19-31(6)43(37)48-52-49-44-32(7)20-28(3)24-38(44)39-25-29(4)21-33(8)45(39)50-52/h10-25H,1-9H3
• InChIKey: YYSFROFCBPRGJC-UHFFFAOYSA-N
• XLogP: 13.40
• TPSA: 47.98 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.79
LogP ≤ 5	13.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-[3,5-dimethyl-2-(2,4,8,10-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenyl]-4,6-dimethylphenoxy]-5-methylbenzo[c][2,1]benzazaphosphinine?

The IUPAC name of 6-[2-[3,5-dimethyl-2-(2,4,8,10-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenyl]-4,6-dimethylphenoxy]-5-methylbenzo[c][2,1]benzazaphosphinine (CID 23525881) is 6-[2-[3,5-dimethyl-2-(2,4,8,10-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenyl]-4,6-dimethylphenoxy]-5-methylbenzo[c][2,1]benzazaphosphinine.

What is the SMILES notation for 6-[2-[3,5-dimethyl-2-(2,4,8,10-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenyl]-4,6-dimethylphenoxy]-5-methylbenzo[c][2,1]benzazaphosphinine?

The canonical SMILES for 6-[2-[3,5-dimethyl-2-(2,4,8,10-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenyl]-4,6-dimethylphenoxy]-5-methylbenzo[c][2,1]benzazaphosphinine is Cc1cc(C)c(OP2c3ccccc3-c3ccccc3N2C)c(-c2cc(C)cc(C)c2Op2oc3c(C)cc(C)cc3c3cc(C)cc(C)c3o2)c1.

What is the InChIKey of 6-[2-[3,5-dimethyl-2-(2,4,8,10-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenyl]-4,6-dimethylphenoxy]-5-methylbenzo[c][2,1]benzazaphosphinine?

The InChIKey is YYSFROFCBPRGJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H43NO4P2/c1-26-18-30(5)42(47-51-41-17-13-11-15-35(41)34-14-10-12-16-40(34)46(51)9)36(22-26)37-23-27(2)19-31(6)43(37)48-52-49-44-32(7)20-28(3)24-38(44)39-25-29(4)21-33(8)45(39)50-52/h10-25H,1-9H3.

What are the key properties of 6-[2-[3,5-dimethyl-2-(2,4,8,10-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenyl]-4,6-dimethylphenoxy]-5-methylbenzo[c][2,1]benzazaphosphinine?

6-[2-[3,5-dimethyl-2-(2,4,8,10-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenyl]-4,6-dimethylphenoxy]-5-methylbenzo[c][2,1]benzazaphosphinine has a molecular weight of 723.79 g/mol, XLogP of 13.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[3,5-dimethyl-2-(2,4,8,10-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenyl]-4,6-dimethylphenoxy]-5-methylbenzo[c][2,1]benzazaphosphinine is sourced from PubChem (CID 23525881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).