6-[2-[2-(2,4-dioxa-3-phosphatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yloxy)-3,5-dimethylphenyl]-4,6-dimethylphenoxy]-2,4,8,10-tetramethylbenzo[d][1,3,2]benzodioxaphosphepine

C42H38O6P2 — CID 59106222

About 6-[2-[2-(2,4-dioxa-3-phosphatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yloxy)-3,5-dimethylphenyl]-4,6-dimethylphenoxy]-2,4,8,10-tetramethylbenzo[d][1,3,2]benzodioxaphosphepine

6-[2-[2-(2,4-dioxa-3-phosphatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yloxy)-3,5-dimethylphenyl]-4,6-dimethylphenoxy]-2,4,8,10-tetramethylbenzo[d][1,3,2]benzodioxaphosphepine (PubChem CID 59106222) has the molecular formula C42H38O6P2 and a molecular weight of 700.71 g/mol. Its IUPAC name is 6-[2-[2-(2,4-dioxa-3-phosphatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yloxy)-3,5-dimethylphenyl]-4,6-dimethylphenoxy]-2,4,8,10-tetramethylbenzo[d][1,3,2]benzodioxaphosphepine.

Molecular Properties

• Compound Name: 6-[2-[2-(2,4-dioxa-3-phosphatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yloxy)-3,5-dimethylphenyl]-4,6-dimethylphenoxy]-2,4,8,10-tetramethylbenzo[d][1,3,2]benzodioxaphosphepine
• PubChem CID: 59106222
• Molecular Formula: C42H38O6P2
• Molecular Weight: 700.71 g/mol
• Exact Mass: 700.21
• IUPAC Name: 6-[2-[2-(2,4-dioxa-3-phosphatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yloxy)-3,5-dimethylphenyl]-4,6-dimethylphenoxy]-2,4,8,10-tetramethylbenzo[d][1,3,2]benzodioxaphosphepine
• SMILES: Cc1cc(C)c(OP2Oc3cccc4cccc(c34)O2)c(-c2cc(C)cc(C)c2Op2oc3c(C)cc(C)cc3c3cc(C)cc(C)c3o2)c1
• InChI: InChI=1S/C42H38O6P2/c1-23-15-27(5)39(45-49-43-36-13-9-11-31-12-10-14-37(44-49)38(31)36)32(19-23)33-20-24(2)16-28(6)40(33)46-50-47-41-29(7)17-25(3)21-34(41)35-22-26(4)18-30(8)42(35)48-50/h9-22H,1-8H3
• InChIKey: MSQFBNMWVCZXEZ-UHFFFAOYSA-N
• XLogP: 13.50
• TPSA: 63.20 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.71
LogP ≤ 5	13.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-[2-(2,4-dioxa-3-phosphatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yloxy)-3,5-dimethylphenyl]-4,6-dimethylphenoxy]-2,4,8,10-tetramethylbenzo[d][1,3,2]benzodioxaphosphepine?

The IUPAC name of 6-[2-[2-(2,4-dioxa-3-phosphatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yloxy)-3,5-dimethylphenyl]-4,6-dimethylphenoxy]-2,4,8,10-tetramethylbenzo[d][1,3,2]benzodioxaphosphepine (CID 59106222) is 6-[2-[2-(2,4-dioxa-3-phosphatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yloxy)-3,5-dimethylphenyl]-4,6-dimethylphenoxy]-2,4,8,10-tetramethylbenzo[d][1,3,2]benzodioxaphosphepine.

What is the SMILES notation for 6-[2-[2-(2,4-dioxa-3-phosphatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yloxy)-3,5-dimethylphenyl]-4,6-dimethylphenoxy]-2,4,8,10-tetramethylbenzo[d][1,3,2]benzodioxaphosphepine?

The canonical SMILES for 6-[2-[2-(2,4-dioxa-3-phosphatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yloxy)-3,5-dimethylphenyl]-4,6-dimethylphenoxy]-2,4,8,10-tetramethylbenzo[d][1,3,2]benzodioxaphosphepine is Cc1cc(C)c(OP2Oc3cccc4cccc(c34)O2)c(-c2cc(C)cc(C)c2Op2oc3c(C)cc(C)cc3c3cc(C)cc(C)c3o2)c1.

What is the InChIKey of 6-[2-[2-(2,4-dioxa-3-phosphatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yloxy)-3,5-dimethylphenyl]-4,6-dimethylphenoxy]-2,4,8,10-tetramethylbenzo[d][1,3,2]benzodioxaphosphepine?

The InChIKey is MSQFBNMWVCZXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H38O6P2/c1-23-15-27(5)39(45-49-43-36-13-9-11-31-12-10-14-37(44-49)38(31)36)32(19-23)33-20-24(2)16-28(6)40(33)46-50-47-41-29(7)17-25(3)21-34(41)35-22-26(4)18-30(8)42(35)48-50/h9-22H,1-8H3.

What are the key properties of 6-[2-[2-(2,4-dioxa-3-phosphatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yloxy)-3,5-dimethylphenyl]-4,6-dimethylphenoxy]-2,4,8,10-tetramethylbenzo[d][1,3,2]benzodioxaphosphepine?

6-[2-[2-(2,4-dioxa-3-phosphatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yloxy)-3,5-dimethylphenyl]-4,6-dimethylphenoxy]-2,4,8,10-tetramethylbenzo[d][1,3,2]benzodioxaphosphepine has a molecular weight of 700.71 g/mol, XLogP of 13.50, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[2-(2,4-dioxa-3-phosphatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yloxy)-3,5-dimethylphenyl]-4,6-dimethylphenoxy]-2,4,8,10-tetramethylbenzo[d][1,3,2]benzodioxaphosphepine is sourced from PubChem (CID 59106222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).