2-[1-[[2,7-bis[(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)oxy]naphthalen-1-yl]methyl]-7-[(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)oxy]naphthalen-2-yl]oxy-5,5-dimethyl-1,3,2-dioxaphosphinane

C41H52O12P4 — CID 102074854

IUPAC2-[1-[[2,7-bis[(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)oxy]naphthalen-1-yl]methyl]-7-[(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)oxy]naphthalen-2-yl]oxy-5,5-dimethyl-1,3,2-dioxaphosphinane
SMILESCC1(C)COP(Oc2ccc3ccc(OP4OCC(C)(C)CO4)c(Cc4c(OP5OCC(C)(C)CO5)ccc5ccc(OP6OCC(C)(C)CO6)cc45)c3c2)OC1
InChIInChI=1S/C41H52O12P4/c1-38(2)20-42-54(43-21-38)50-30-13-9-28-11-15-36(52-56-46-24-40(5,6)25-47-56)34(32(28)17-30)19-35-33-18-31(51-55-44-22-39(3,4)23-45-55)14-10-29(33)12-16-37(35)53-57-48-26-41(7,8)27-49-57/h9-18H,19-27H2,1-8H3
InChIKeyUHLWHLPBQBOUEK-UHFFFAOYSA-N
MW860.75 g/mol
LogP12.30
Rot. Bonds10

About 2-[1-[[2,7-bis[(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)oxy]naphthalen-1-yl]methyl]-7-[(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)oxy]naphthalen-2-yl]oxy-5,5-dimethyl-1,3,2-dioxaphosphinane

2-[1-[[2,7-bis[(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)oxy]naphthalen-1-yl]methyl]-7-[(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)oxy]naphthalen-2-yl]oxy-5,5-dimethyl-1,3,2-dioxaphosphinane (PubChem CID 102074854) has the molecular formula C41H52O12P4 and a molecular weight of 860.75 g/mol. Its IUPAC name is 2-[1-[[2,7-bis[(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)oxy]naphthalen-1-yl]methyl]-7-[(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)oxy]naphthalen-2-yl]oxy-5,5-dimethyl-1,3,2-dioxaphosphinane.

Molecular Properties

Compound Name2-[1-[[2,7-bis[(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)oxy]naphthalen-1-yl]methyl]-7-[(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)oxy]naphthalen-2-yl]oxy-5,5-dimethyl-1,3,2-dioxaphosphinane
PubChem CID102074854
Molecular FormulaC41H52O12P4
Molecular Weight860.75 g/mol
Exact Mass860.24
IUPAC Name2-[1-[[2,7-bis[(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)oxy]naphthalen-1-yl]methyl]-7-[(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)oxy]naphthalen-2-yl]oxy-5,5-dimethyl-1,3,2-dioxaphosphinane
SMILESCC1(C)COP(Oc2ccc3ccc(OP4OCC(C)(C)CO4)c(Cc4c(OP5OCC(C)(C)CO5)ccc5ccc(OP6OCC(C)(C)CO6)cc45)c3c2)OC1
InChIInChI=1S/C41H52O12P4/c1-38(2)20-42-54(43-21-38)50-30-13-9-28-11-15-36(52-56-46-24-40(5,6)25-47-56)34(32(28)17-30)19-35-33-18-31(51-55-44-22-39(3,4)23-45-55)14-10-29(33)12-16-37(35)53-57-48-26-41(7,8)27-49-57/h9-18H,19-27H2,1-8H3
InChIKeyUHLWHLPBQBOUEK-UHFFFAOYSA-N
XLogP12.30
TPSA110.76 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500860.75
LogP ≤ 512.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[1-[[2,7-bis[(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)oxy]naphthalen-1-yl]methyl]-7-[(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)oxy]naphthalen-2-yl]oxy-5,5-dimethyl-1,3,2-dioxaphosphinane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2,7-bis[(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)oxy]naphthalen-1-yl]methyl]-7-[(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)oxy]naphthalen-2-yl]oxy-5,5-dimethyl-1,3,2-dioxaphosphinane?
The IUPAC name of 2-[1-[[2,7-bis[(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)oxy]naphthalen-1-yl]methyl]-7-[(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)oxy]naphthalen-2-yl]oxy-5,5-dimethyl-1,3,2-dioxaphosphinane (CID 102074854) is 2-[1-[[2,7-bis[(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)oxy]naphthalen-1-yl]methyl]-7-[(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)oxy]naphthalen-2-yl]oxy-5,5-dimethyl-1,3,2-dioxaphosphinane.
What is the SMILES notation for 2-[1-[[2,7-bis[(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)oxy]naphthalen-1-yl]methyl]-7-[(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)oxy]naphthalen-2-yl]oxy-5,5-dimethyl-1,3,2-dioxaphosphinane?
The canonical SMILES for 2-[1-[[2,7-bis[(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)oxy]naphthalen-1-yl]methyl]-7-[(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)oxy]naphthalen-2-yl]oxy-5,5-dimethyl-1,3,2-dioxaphosphinane is CC1(C)COP(Oc2ccc3ccc(OP4OCC(C)(C)CO4)c(Cc4c(OP5OCC(C)(C)CO5)ccc5ccc(OP6OCC(C)(C)CO6)cc45)c3c2)OC1.
What is the InChIKey of 2-[1-[[2,7-bis[(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)oxy]naphthalen-1-yl]methyl]-7-[(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)oxy]naphthalen-2-yl]oxy-5,5-dimethyl-1,3,2-dioxaphosphinane?
The InChIKey is UHLWHLPBQBOUEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H52O12P4/c1-38(2)20-42-54(43-21-38)50-30-13-9-28-11-15-36(52-56-46-24-40(5,6)25-47-56)34(32(28)17-30)19-35-33-18-31(51-55-44-22-39(3,4)23-45-55)14-10-29(33)12-16-37(35)53-57-48-26-41(7,8)27-49-57/h9-18H,19-27H2,1-8H3.
What are the key properties of 2-[1-[[2,7-bis[(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)oxy]naphthalen-1-yl]methyl]-7-[(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)oxy]naphthalen-2-yl]oxy-5,5-dimethyl-1,3,2-dioxaphosphinane?
2-[1-[[2,7-bis[(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)oxy]naphthalen-1-yl]methyl]-7-[(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)oxy]naphthalen-2-yl]oxy-5,5-dimethyl-1,3,2-dioxaphosphinane has a molecular weight of 860.75 g/mol, XLogP of 12.30, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[2,7-bis[(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)oxy]naphthalen-1-yl]methyl]-7-[(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)oxy]naphthalen-2-yl]oxy-5,5-dimethyl-1,3,2-dioxaphosphinane is sourced from PubChem (CID 102074854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).