1-(3,5-ditert-butyl-4-methoxyphenyl)butyl-[4-[5-[1-(3,5-ditert-butyl-4-methoxyphenyl)propylphosphanyl]-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]phosphane

C51H70O6P2 — CID 163989259

IUPAC1-(3,5-ditert-butyl-4-methoxyphenyl)butyl-[4-[5-[1-(3,5-ditert-butyl-4-methoxyphenyl)propylphosphanyl]-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]phosphane
SMILESCCCC(Pc1ccc2c(c1-c1c(PC(CC)c3cc(C(C)(C)C)c(OC)c(C(C)(C)C)c3)ccc3c1OCO3)OCO2)c1cc(C(C)(C)C)c(OC)c(C(C)(C)C)c1
InChIInChI=1S/C51H70O6P2/c1-17-19-39(31-26-34(50(9,10)11)45(53-16)35(27-31)51(12,13)14)59-41-23-21-37-47(57-29-55-37)43(41)42-40(22-20-36-46(42)56-28-54-36)58-38(18-2)30-24-32(48(3,4)5)44(52-15)33(25-30)49(6,7)8/h20-27,38-39,58-59H,17-19,28-29H2,1-16H3
InChIKeyTZDRMUOJAXVGSF-UHFFFAOYSA-N
MW841.06 g/mol
LogP13.32
Rot. Bonds12

About 1-(3,5-ditert-butyl-4-methoxyphenyl)butyl-[4-[5-[1-(3,5-ditert-butyl-4-methoxyphenyl)propylphosphanyl]-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]phosphane

1-(3,5-ditert-butyl-4-methoxyphenyl)butyl-[4-[5-[1-(3,5-ditert-butyl-4-methoxyphenyl)propylphosphanyl]-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]phosphane (PubChem CID 163989259) has the molecular formula C51H70O6P2 and a molecular weight of 841.06 g/mol. Its IUPAC name is 1-(3,5-ditert-butyl-4-methoxyphenyl)butyl-[4-[5-[1-(3,5-ditert-butyl-4-methoxyphenyl)propylphosphanyl]-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]phosphane.

Molecular Properties

Compound Name1-(3,5-ditert-butyl-4-methoxyphenyl)butyl-[4-[5-[1-(3,5-ditert-butyl-4-methoxyphenyl)propylphosphanyl]-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]phosphane
PubChem CID163989259
Molecular FormulaC51H70O6P2
Molecular Weight841.06 g/mol
Exact Mass840.46
IUPAC Name1-(3,5-ditert-butyl-4-methoxyphenyl)butyl-[4-[5-[1-(3,5-ditert-butyl-4-methoxyphenyl)propylphosphanyl]-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]phosphane
SMILESCCCC(Pc1ccc2c(c1-c1c(PC(CC)c3cc(C(C)(C)C)c(OC)c(C(C)(C)C)c3)ccc3c1OCO3)OCO2)c1cc(C(C)(C)C)c(OC)c(C(C)(C)C)c1
InChIInChI=1S/C51H70O6P2/c1-17-19-39(31-26-34(50(9,10)11)45(53-16)35(27-31)51(12,13)14)59-41-23-21-37-47(57-29-55-37)43(41)42-40(22-20-36-46(42)56-28-54-36)58-38(18-2)30-24-32(48(3,4)5)44(52-15)33(25-30)49(6,7)8/h20-27,38-39,58-59H,17-19,28-29H2,1-16H3
InChIKeyTZDRMUOJAXVGSF-UHFFFAOYSA-N
XLogP13.32
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.06
LogP ≤ 513.32
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

[4-[5-bis(3,5-ditert-butyl-4-methoxyphenyl)phosphaniumyl-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]-bis(3,5-ditert-butyl-4-methoxyphenyl)phosphanium;ruthenium(2+);diacetate
CID 138114782
[4-[5-bis(3,5-ditert-butyl-4-methoxyphenyl)phosphanyl-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]-bis(3,5-ditert-butyl-4-methoxyphenyl)phosphane;[4-[5-bis(3,5-dimethylphenyl)phosphanyl-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]-bis(3,5-dimethylphenyl)phosphane;[1-[2-bis(3,5-dimethylphenyl)phosphanylnaphthalen-1-yl]naphthalen-2-yl]-bis(3,5-dimethylphenyl)phosphane;[1-[2-bis(4-methylphenyl)phosphanylnaphthalen-1-yl]naphthalen-2-yl]-bis(4-methylphenyl)phosphane
CID 161200246
1-(4-methoxy-1,3-benzodioxol-5-yl)-2-methylpropan-2-amine
CID 117319983
(4-methoxy-1,3-benzodioxol-5-yl)methanamine
CID 21294011
6,20-dimethoxy-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene
CID 162453579
1-[(4-methoxy-1,3-benzodioxol-5-yl)methyl]cyclopropan-1-ol
CID 117317889
2-(4-methoxy-1,3-benzodioxol-5-yl)ethanamine
CID 11127161
(1S,2R)-1-amino-1-(7-methoxy-1,3-benzodioxol-5-yl)pentan-2-ol;hydrochloride
CID 171271916
1-(7-methoxy-1,3-benzodioxol-5-yl)hexan-1-ol
CID 113480948
4,5-dimethoxy-6-methyl-1,3-benzodioxole
CID 59720306
4-[6-(diethylcarbamoyl)-2,3,4-trimethoxyphenyl]-N,N-diethyl-1,3-benzodioxole-5-carboxamide
CID 3074361
4-tert-butyl-6-chloro-1,3-benzodioxole
CID 58363516

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-ditert-butyl-4-methoxyphenyl)butyl-[4-[5-[1-(3,5-ditert-butyl-4-methoxyphenyl)propylphosphanyl]-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]phosphane?
The IUPAC name of 1-(3,5-ditert-butyl-4-methoxyphenyl)butyl-[4-[5-[1-(3,5-ditert-butyl-4-methoxyphenyl)propylphosphanyl]-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]phosphane (CID 163989259) is 1-(3,5-ditert-butyl-4-methoxyphenyl)butyl-[4-[5-[1-(3,5-ditert-butyl-4-methoxyphenyl)propylphosphanyl]-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]phosphane.
What is the SMILES notation for 1-(3,5-ditert-butyl-4-methoxyphenyl)butyl-[4-[5-[1-(3,5-ditert-butyl-4-methoxyphenyl)propylphosphanyl]-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]phosphane?
The canonical SMILES for 1-(3,5-ditert-butyl-4-methoxyphenyl)butyl-[4-[5-[1-(3,5-ditert-butyl-4-methoxyphenyl)propylphosphanyl]-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]phosphane is CCCC(Pc1ccc2c(c1-c1c(PC(CC)c3cc(C(C)(C)C)c(OC)c(C(C)(C)C)c3)ccc3c1OCO3)OCO2)c1cc(C(C)(C)C)c(OC)c(C(C)(C)C)c1.
What is the InChIKey of 1-(3,5-ditert-butyl-4-methoxyphenyl)butyl-[4-[5-[1-(3,5-ditert-butyl-4-methoxyphenyl)propylphosphanyl]-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]phosphane?
The InChIKey is TZDRMUOJAXVGSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H70O6P2/c1-17-19-39(31-26-34(50(9,10)11)45(53-16)35(27-31)51(12,13)14)59-41-23-21-37-47(57-29-55-37)43(41)42-40(22-20-36-46(42)56-28-54-36)58-38(18-2)30-24-32(48(3,4)5)44(52-15)33(25-30)49(6,7)8/h20-27,38-39,58-59H,17-19,28-29H2,1-16H3.
What are the key properties of 1-(3,5-ditert-butyl-4-methoxyphenyl)butyl-[4-[5-[1-(3,5-ditert-butyl-4-methoxyphenyl)propylphosphanyl]-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]phosphane?
1-(3,5-ditert-butyl-4-methoxyphenyl)butyl-[4-[5-[1-(3,5-ditert-butyl-4-methoxyphenyl)propylphosphanyl]-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]phosphane has a molecular weight of 841.06 g/mol, XLogP of 13.32, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-ditert-butyl-4-methoxyphenyl)butyl-[4-[5-[1-(3,5-ditert-butyl-4-methoxyphenyl)propylphosphanyl]-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]phosphane is sourced from PubChem (CID 163989259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).