[4,6-ditert-butyl-2-[3,5-ditert-butyl-2-methyl-6-(1-methylindol-5-yl)oxyphosphanyloxyphenyl]-3-methylphenoxy]-(1-methylindol-5-yl)oxyphosphane

C48H62N2O4P2 — CID 20688071

IUPAC[4,6-ditert-butyl-2-[3,5-ditert-butyl-2-methyl-6-(1-methylindol-5-yl)oxyphosphanyloxyphenyl]-3-methylphenoxy]-(1-methylindol-5-yl)oxyphosphane
SMILESCc1c(C(C)(C)C)cc(C(C)(C)C)c(OPOc2ccc3c(ccn3C)c2)c1-c1c(C)c(C(C)(C)C)cc(C(C)(C)C)c1OPOc1ccc2c(ccn2C)c1
InChIInChI=1S/C48H62N2O4P2/c1-29-35(45(3,4)5)27-37(47(9,10)11)43(53-55-51-33-17-19-39-31(25-33)21-23-49(39)15)41(29)42-30(2)36(46(6,7)8)28-38(48(12,13)14)44(42)54-56-52-34-18-20-40-32(26-34)22-24-50(40)16/h17-28,55-56H,1-16H3
InChIKeyUWPBDKAFEWGXKI-UHFFFAOYSA-N
MW792.98 g/mol
LogP14.08
Rot. Bonds9

About [4,6-ditert-butyl-2-[3,5-ditert-butyl-2-methyl-6-(1-methylindol-5-yl)oxyphosphanyloxyphenyl]-3-methylphenoxy]-(1-methylindol-5-yl)oxyphosphane

[4,6-ditert-butyl-2-[3,5-ditert-butyl-2-methyl-6-(1-methylindol-5-yl)oxyphosphanyloxyphenyl]-3-methylphenoxy]-(1-methylindol-5-yl)oxyphosphane (PubChem CID 20688071) has the molecular formula C48H62N2O4P2 and a molecular weight of 792.98 g/mol. Its IUPAC name is [4,6-ditert-butyl-2-[3,5-ditert-butyl-2-methyl-6-(1-methylindol-5-yl)oxyphosphanyloxyphenyl]-3-methylphenoxy]-(1-methylindol-5-yl)oxyphosphane.

Molecular Properties

Compound Name[4,6-ditert-butyl-2-[3,5-ditert-butyl-2-methyl-6-(1-methylindol-5-yl)oxyphosphanyloxyphenyl]-3-methylphenoxy]-(1-methylindol-5-yl)oxyphosphane
PubChem CID20688071
Molecular FormulaC48H62N2O4P2
Molecular Weight792.98 g/mol
Exact Mass792.42
IUPAC Name[4,6-ditert-butyl-2-[3,5-ditert-butyl-2-methyl-6-(1-methylindol-5-yl)oxyphosphanyloxyphenyl]-3-methylphenoxy]-(1-methylindol-5-yl)oxyphosphane
SMILESCc1c(C(C)(C)C)cc(C(C)(C)C)c(OPOc2ccc3c(ccn3C)c2)c1-c1c(C)c(C(C)(C)C)cc(C(C)(C)C)c1OPOc1ccc2c(ccn2C)c1
InChIInChI=1S/C48H62N2O4P2/c1-29-35(45(3,4)5)27-37(47(9,10)11)43(53-55-51-33-17-19-39-31(25-33)21-23-49(39)15)41(29)42-30(2)36(46(6,7)8)28-38(48(12,13)14)44(42)54-56-52-34-18-20-40-32(26-34)22-24-50(40)16/h17-28,55-56H,1-16H3
InChIKeyUWPBDKAFEWGXKI-UHFFFAOYSA-N
XLogP14.08
TPSA46.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.98
LogP ≤ 514.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[5-Hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]butyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol
CID 127051417
1-[8-[5-Hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]octyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol
CID 127048958
1-[12-[5-Hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]dodecyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol
CID 127050097
1-[[4-[[5-Hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]methyl]phenyl]methyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol
CID 127050101
1-[5-[5-Hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]pentyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol
CID 127051418
1-[6-[5-Hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]hexyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol
CID 127051419
Tris[2,3-diethyl-4-[1-methyl-6-(trifluoromethyl)indol-2-yl]phenyl] phosphate
CID 176902942
3-Methyl-4,5-bis(1-methyl-1h-indol-3-yl)benzene-1,2-diol
CID 129712375
9-Benzyl-1-(1-benzyl-5-methoxyindol-3-yl)-3-iodo-6-methoxy-2,4-diphenylcarbazole
CID 168346021
2,4-Bis(1-methylindol-3-yl)naphthalene-1,3-diol
CID 86084541
[1-[2-Bis(3-methylindol-1-yl)phosphanyloxynaphthalen-1-yl]naphthalen-2-yl]-diphenylphosphane
CID 11527821
[4,6-Ditert-butyl-2-(3,5-ditert-butyl-2-methyl-6-quinolin-8-yloxyphosphanyloxyphenyl)-3-methylphenoxy]-quinolin-8-yloxyphosphane
CID 20688094

Frequently Asked Questions

What is the IUPAC name of [4,6-ditert-butyl-2-[3,5-ditert-butyl-2-methyl-6-(1-methylindol-5-yl)oxyphosphanyloxyphenyl]-3-methylphenoxy]-(1-methylindol-5-yl)oxyphosphane?
The IUPAC name of [4,6-ditert-butyl-2-[3,5-ditert-butyl-2-methyl-6-(1-methylindol-5-yl)oxyphosphanyloxyphenyl]-3-methylphenoxy]-(1-methylindol-5-yl)oxyphosphane (CID 20688071) is [4,6-ditert-butyl-2-[3,5-ditert-butyl-2-methyl-6-(1-methylindol-5-yl)oxyphosphanyloxyphenyl]-3-methylphenoxy]-(1-methylindol-5-yl)oxyphosphane.
What is the SMILES notation for [4,6-ditert-butyl-2-[3,5-ditert-butyl-2-methyl-6-(1-methylindol-5-yl)oxyphosphanyloxyphenyl]-3-methylphenoxy]-(1-methylindol-5-yl)oxyphosphane?
The canonical SMILES for [4,6-ditert-butyl-2-[3,5-ditert-butyl-2-methyl-6-(1-methylindol-5-yl)oxyphosphanyloxyphenyl]-3-methylphenoxy]-(1-methylindol-5-yl)oxyphosphane is Cc1c(C(C)(C)C)cc(C(C)(C)C)c(OPOc2ccc3c(ccn3C)c2)c1-c1c(C)c(C(C)(C)C)cc(C(C)(C)C)c1OPOc1ccc2c(ccn2C)c1.
What is the InChIKey of [4,6-ditert-butyl-2-[3,5-ditert-butyl-2-methyl-6-(1-methylindol-5-yl)oxyphosphanyloxyphenyl]-3-methylphenoxy]-(1-methylindol-5-yl)oxyphosphane?
The InChIKey is UWPBDKAFEWGXKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H62N2O4P2/c1-29-35(45(3,4)5)27-37(47(9,10)11)43(53-55-51-33-17-19-39-31(25-33)21-23-49(39)15)41(29)42-30(2)36(46(6,7)8)28-38(48(12,13)14)44(42)54-56-52-34-18-20-40-32(26-34)22-24-50(40)16/h17-28,55-56H,1-16H3.
What are the key properties of [4,6-ditert-butyl-2-[3,5-ditert-butyl-2-methyl-6-(1-methylindol-5-yl)oxyphosphanyloxyphenyl]-3-methylphenoxy]-(1-methylindol-5-yl)oxyphosphane?
[4,6-ditert-butyl-2-[3,5-ditert-butyl-2-methyl-6-(1-methylindol-5-yl)oxyphosphanyloxyphenyl]-3-methylphenoxy]-(1-methylindol-5-yl)oxyphosphane has a molecular weight of 792.98 g/mol, XLogP of 14.08, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4,6-ditert-butyl-2-[3,5-ditert-butyl-2-methyl-6-(1-methylindol-5-yl)oxyphosphanyloxyphenyl]-3-methylphenoxy]-(1-methylindol-5-yl)oxyphosphane is sourced from PubChem (CID 20688071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).