[11-bis(2,6-dimethylphenyl)phosphanyl-13-[(2-methylpropan-2-yl)oxymethyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl]-bis(2,6-dimethylphenyl)phosphane

C53H60OP2 — CID 59762667

IUPAC[11-bis(2,6-dimethylphenyl)phosphanyl-13-[(2-methylpropan-2-yl)oxymethyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl]-bis(2,6-dimethylphenyl)phosphane
SMILESCc1cccc(C)c1P(c1cc2c(COC(C)(C)C)cc1CCc1ccc(c(P(c3c(C)cccc3C)c3c(C)cccc3C)c1)CC2)c1c(C)cccc1C
InChIInChI=1S/C53H60OP2/c1-34-16-12-17-35(2)49(34)55(50-36(3)18-13-19-37(50)4)47-30-42-24-26-43(47)28-29-44-32-48(45(27-25-42)31-46(44)33-54-53(9,10)11)56(51-38(5)20-14-21-39(51)6)52-40(7)22-15-23-41(52)8/h12-24,26,30-32H,25,27-29,33H2,1-11H3
InChIKeyADFQRHSAFBOWDR-UHFFFAOYSA-N
MW775.01 g/mol
LogP10.87
Rot. Bonds8

About [11-bis(2,6-dimethylphenyl)phosphanyl-13-[(2-methylpropan-2-yl)oxymethyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl]-bis(2,6-dimethylphenyl)phosphane

[11-bis(2,6-dimethylphenyl)phosphanyl-13-[(2-methylpropan-2-yl)oxymethyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl]-bis(2,6-dimethylphenyl)phosphane (PubChem CID 59762667) has the molecular formula C53H60OP2 and a molecular weight of 775.01 g/mol. Its IUPAC name is [11-bis(2,6-dimethylphenyl)phosphanyl-13-[(2-methylpropan-2-yl)oxymethyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl]-bis(2,6-dimethylphenyl)phosphane.

Molecular Properties

Compound Name[11-bis(2,6-dimethylphenyl)phosphanyl-13-[(2-methylpropan-2-yl)oxymethyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl]-bis(2,6-dimethylphenyl)phosphane
PubChem CID59762667
Molecular FormulaC53H60OP2
Molecular Weight775.01 g/mol
Exact Mass774.41
IUPAC Name[11-bis(2,6-dimethylphenyl)phosphanyl-13-[(2-methylpropan-2-yl)oxymethyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl]-bis(2,6-dimethylphenyl)phosphane
SMILESCc1cccc(C)c1P(c1cc2c(COC(C)(C)C)cc1CCc1ccc(c(P(c3c(C)cccc3C)c3c(C)cccc3C)c1)CC2)c1c(C)cccc1C
InChIInChI=1S/C53H60OP2/c1-34-16-12-17-35(2)49(34)55(50-36(3)18-13-19-37(50)4)47-30-42-24-26-43(47)28-29-44-32-48(45(27-25-42)31-46(44)33-54-53(9,10)11)56(51-38(5)20-14-21-39(51)6)52-40(7)22-15-23-41(52)8/h12-24,26,30-32H,25,27-29,33H2,1-11H3
InChIKeyADFQRHSAFBOWDR-UHFFFAOYSA-N
XLogP10.87
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.01
LogP ≤ 510.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze [11-bis(2,6-dimethylphenyl)phosphanyl-13-[(2-methylpropan-2-yl)oxymethyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl]-bis(2,6-dimethylphenyl)phosphane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [11-bis(2,6-dimethylphenyl)phosphanyl-13-[(2-methylpropan-2-yl)oxymethyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl]-bis(2,6-dimethylphenyl)phosphane?
The IUPAC name of [11-bis(2,6-dimethylphenyl)phosphanyl-13-[(2-methylpropan-2-yl)oxymethyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl]-bis(2,6-dimethylphenyl)phosphane (CID 59762667) is [11-bis(2,6-dimethylphenyl)phosphanyl-13-[(2-methylpropan-2-yl)oxymethyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl]-bis(2,6-dimethylphenyl)phosphane.
What is the SMILES notation for [11-bis(2,6-dimethylphenyl)phosphanyl-13-[(2-methylpropan-2-yl)oxymethyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl]-bis(2,6-dimethylphenyl)phosphane?
The canonical SMILES for [11-bis(2,6-dimethylphenyl)phosphanyl-13-[(2-methylpropan-2-yl)oxymethyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl]-bis(2,6-dimethylphenyl)phosphane is Cc1cccc(C)c1P(c1cc2c(COC(C)(C)C)cc1CCc1ccc(c(P(c3c(C)cccc3C)c3c(C)cccc3C)c1)CC2)c1c(C)cccc1C.
What is the InChIKey of [11-bis(2,6-dimethylphenyl)phosphanyl-13-[(2-methylpropan-2-yl)oxymethyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl]-bis(2,6-dimethylphenyl)phosphane?
The InChIKey is ADFQRHSAFBOWDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H60OP2/c1-34-16-12-17-35(2)49(34)55(50-36(3)18-13-19-37(50)4)47-30-42-24-26-43(47)28-29-44-32-48(45(27-25-42)31-46(44)33-54-53(9,10)11)56(51-38(5)20-14-21-39(51)6)52-40(7)22-15-23-41(52)8/h12-24,26,30-32H,25,27-29,33H2,1-11H3.
What are the key properties of [11-bis(2,6-dimethylphenyl)phosphanyl-13-[(2-methylpropan-2-yl)oxymethyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl]-bis(2,6-dimethylphenyl)phosphane?
[11-bis(2,6-dimethylphenyl)phosphanyl-13-[(2-methylpropan-2-yl)oxymethyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl]-bis(2,6-dimethylphenyl)phosphane has a molecular weight of 775.01 g/mol, XLogP of 10.87, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [11-bis(2,6-dimethylphenyl)phosphanyl-13-[(2-methylpropan-2-yl)oxymethyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl]-bis(2,6-dimethylphenyl)phosphane is sourced from PubChem (CID 59762667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).