6-[2-(6-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy-5,5-ditert-butyl-3-methoxycyclohexa-1,3-dien-1-yl)-4-methoxyphenoxy]benzo[d][1,3,2]benzodioxaphosphepine

C46H46O8P2 — CID 163529141

About 6-[2-(6-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy-5,5-ditert-butyl-3-methoxycyclohexa-1,3-dien-1-yl)-4-methoxyphenoxy]benzo[d][1,3,2]benzodioxaphosphepine

6-[2-(6-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy-5,5-ditert-butyl-3-methoxycyclohexa-1,3-dien-1-yl)-4-methoxyphenoxy]benzo[d][1,3,2]benzodioxaphosphepine (PubChem CID 163529141) has the molecular formula C46H46O8P2 and a molecular weight of 788.81 g/mol. Its IUPAC name is 6-[2-(6-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy-5,5-ditert-butyl-3-methoxycyclohexa-1,3-dien-1-yl)-4-methoxyphenoxy]benzo[d][1,3,2]benzodioxaphosphepine.

Molecular Properties

• Compound Name: 6-[2-(6-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy-5,5-ditert-butyl-3-methoxycyclohexa-1,3-dien-1-yl)-4-methoxyphenoxy]benzo[d][1,3,2]benzodioxaphosphepine
• PubChem CID: 163529141
• Molecular Formula: C46H46O8P2
• Molecular Weight: 788.81 g/mol
• Exact Mass: 788.27
• IUPAC Name: 6-[2-(6-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy-5,5-ditert-butyl-3-methoxycyclohexa-1,3-dien-1-yl)-4-methoxyphenoxy]benzo[d][1,3,2]benzodioxaphosphepine
• SMILES: COC1=CC(C(C)(C)C)(C(C)(C)C)C(Op2oc3ccccc3c3ccccc3o2)C(c2cc(OC)ccc2Op2oc3ccccc3c3ccccc3o2)=C1
• InChI: InChI=1S/C46H46O8P2/c1-44(2,3)46(45(4,5)6)29-31(48-8)28-37(43(46)54-56-51-40-23-15-11-19-34(40)35-20-12-16-24-41(35)52-56)36-27-30(47-7)25-26-42(36)53-55-49-38-21-13-9-17-32(38)33-18-10-14-22-39(33)50-55/h9-29,43H,1-8H3
• InChIKey: DRKHZKZEANRJRN-UHFFFAOYSA-N
• XLogP: 14.25
• TPSA: 89.48 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.81
LogP ≤ 5	14.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[2-(6-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy-5,5-ditert-butyl-3-methoxycyclohexa-1,3-dien-1-yl)-4-methoxyphenoxy]benzo[d][1,3,2]benzodioxaphosphepine?

The IUPAC name of 6-[2-(6-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy-5,5-ditert-butyl-3-methoxycyclohexa-1,3-dien-1-yl)-4-methoxyphenoxy]benzo[d][1,3,2]benzodioxaphosphepine (CID 163529141) is 6-[2-(6-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy-5,5-ditert-butyl-3-methoxycyclohexa-1,3-dien-1-yl)-4-methoxyphenoxy]benzo[d][1,3,2]benzodioxaphosphepine.

What is the SMILES notation for 6-[2-(6-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy-5,5-ditert-butyl-3-methoxycyclohexa-1,3-dien-1-yl)-4-methoxyphenoxy]benzo[d][1,3,2]benzodioxaphosphepine?

The canonical SMILES for 6-[2-(6-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy-5,5-ditert-butyl-3-methoxycyclohexa-1,3-dien-1-yl)-4-methoxyphenoxy]benzo[d][1,3,2]benzodioxaphosphepine is COC1=CC(C(C)(C)C)(C(C)(C)C)C(Op2oc3ccccc3c3ccccc3o2)C(c2cc(OC)ccc2Op2oc3ccccc3c3ccccc3o2)=C1.

What is the InChIKey of 6-[2-(6-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy-5,5-ditert-butyl-3-methoxycyclohexa-1,3-dien-1-yl)-4-methoxyphenoxy]benzo[d][1,3,2]benzodioxaphosphepine?

The InChIKey is DRKHZKZEANRJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H46O8P2/c1-44(2,3)46(45(4,5)6)29-31(48-8)28-37(43(46)54-56-51-40-23-15-11-19-34(40)35-20-12-16-24-41(35)52-56)36-27-30(47-7)25-26-42(36)53-55-49-38-21-13-9-17-32(38)33-18-10-14-22-39(33)50-55/h9-29,43H,1-8H3.

What are the key properties of 6-[2-(6-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy-5,5-ditert-butyl-3-methoxycyclohexa-1,3-dien-1-yl)-4-methoxyphenoxy]benzo[d][1,3,2]benzodioxaphosphepine?

6-[2-(6-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy-5,5-ditert-butyl-3-methoxycyclohexa-1,3-dien-1-yl)-4-methoxyphenoxy]benzo[d][1,3,2]benzodioxaphosphepine has a molecular weight of 788.81 g/mol, XLogP of 14.25, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(6-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy-5,5-ditert-butyl-3-methoxycyclohexa-1,3-dien-1-yl)-4-methoxyphenoxy]benzo[d][1,3,2]benzodioxaphosphepine is sourced from PubChem (CID 163529141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).