3-bis(3,5-ditert-butyl-4-methoxyphenyl)phosphanylpropyl-bis(3,5-ditert-butyl-4-methoxyphenyl)phosphane

C63H98O4P2 — CID 18324360

IUPAC3-bis(3,5-ditert-butyl-4-methoxyphenyl)phosphanylpropyl-bis(3,5-ditert-butyl-4-methoxyphenyl)phosphane
SMILESCOc1c(C(C)(C)C)cc(P(CCCP(c2cc(C(C)(C)C)c(OC)c(C(C)(C)C)c2)c2cc(C(C)(C)C)c(OC)c(C(C)(C)C)c2)c2cc(C(C)(C)C)c(OC)c(C(C)(C)C)c2)cc1C(C)(C)C
InChIInChI=1S/C63H98O4P2/c1-56(2,3)44-32-40(33-45(52(44)64-25)57(4,5)6)68(41-34-46(58(7,8)9)53(65-26)47(35-41)59(10,11)12)30-29-31-69(42-36-48(60(13,14)15)54(66-27)49(37-42)61(16,17)18)43-38-50(62(19,20)21)55(67-28)51(39-43)63(22,23)24/h32-39H,29-31H2,1-28H3
InChIKeyZNAWOVSIDOWYPQ-UHFFFAOYSA-N
MW981.42 g/mol
LogP16.06
Rot. Bonds12

About 3-bis(3,5-ditert-butyl-4-methoxyphenyl)phosphanylpropyl-bis(3,5-ditert-butyl-4-methoxyphenyl)phosphane

3-bis(3,5-ditert-butyl-4-methoxyphenyl)phosphanylpropyl-bis(3,5-ditert-butyl-4-methoxyphenyl)phosphane (PubChem CID 18324360) has the molecular formula C63H98O4P2 and a molecular weight of 981.42 g/mol. Its IUPAC name is 3-bis(3,5-ditert-butyl-4-methoxyphenyl)phosphanylpropyl-bis(3,5-ditert-butyl-4-methoxyphenyl)phosphane.

Molecular Properties

Compound Name3-bis(3,5-ditert-butyl-4-methoxyphenyl)phosphanylpropyl-bis(3,5-ditert-butyl-4-methoxyphenyl)phosphane
PubChem CID18324360
Molecular FormulaC63H98O4P2
Molecular Weight981.42 g/mol
Exact Mass980.69
IUPAC Name3-bis(3,5-ditert-butyl-4-methoxyphenyl)phosphanylpropyl-bis(3,5-ditert-butyl-4-methoxyphenyl)phosphane
SMILESCOc1c(C(C)(C)C)cc(P(CCCP(c2cc(C(C)(C)C)c(OC)c(C(C)(C)C)c2)c2cc(C(C)(C)C)c(OC)c(C(C)(C)C)c2)c2cc(C(C)(C)C)c(OC)c(C(C)(C)C)c2)cc1C(C)(C)C
InChIInChI=1S/C63H98O4P2/c1-56(2,3)44-32-40(33-45(52(44)64-25)57(4,5)6)68(41-34-46(58(7,8)9)53(65-26)47(35-41)59(10,11)12)30-29-31-69(42-36-48(60(13,14)15)54(66-27)49(37-42)61(16,17)18)43-38-50(62(19,20)21)55(67-28)51(39-43)63(22,23)24/h32-39H,29-31H2,1-28H3
InChIKeyZNAWOVSIDOWYPQ-UHFFFAOYSA-N
XLogP16.06
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500981.42
LogP ≤ 516.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3-ditert-butyl-5-ethyl-2-methoxybenzene;ethane
CID 143616670
2-(3-tert-butyl-5-ethyl-2-methoxyphenyl)propan-2-amine
CID 117377712
(3,5-ditert-butyl-4-methoxyphenyl)-methylsilane
CID 123380319
(3,5-ditert-butyl-4-methoxyphenyl)boronic acid
CID 74891306
1,3-ditert-butyl-2-methoxy-5-phosphorosobenzene
CID 70140823
CID 58741303
CID 58741303
(3,5-ditert-butyl-4-methoxyphenyl)-iodophosphane
CID 174881075
2-(3-tert-butyl-2-methoxy-5-methylphenyl)-2-methylpropan-1-ol
CID 82297608
1-tert-butyl-2,3,4,5-tetramethoxybenzene
CID 101460863
3-[(3,5-ditert-butyl-4-methoxyphenyl)methoxy]propan-1-ol
CID 21199268
2-chloro-1-(3,5-ditert-butyl-4-methoxyphenyl)ethanone
CID 82265799
2-bis(4-methoxy-3,5-dimethylphenyl)phosphanylethanamine
CID 53406500

Frequently Asked Questions

What is the IUPAC name of 3-bis(3,5-ditert-butyl-4-methoxyphenyl)phosphanylpropyl-bis(3,5-ditert-butyl-4-methoxyphenyl)phosphane?
The IUPAC name of 3-bis(3,5-ditert-butyl-4-methoxyphenyl)phosphanylpropyl-bis(3,5-ditert-butyl-4-methoxyphenyl)phosphane (CID 18324360) is 3-bis(3,5-ditert-butyl-4-methoxyphenyl)phosphanylpropyl-bis(3,5-ditert-butyl-4-methoxyphenyl)phosphane.
What is the SMILES notation for 3-bis(3,5-ditert-butyl-4-methoxyphenyl)phosphanylpropyl-bis(3,5-ditert-butyl-4-methoxyphenyl)phosphane?
The canonical SMILES for 3-bis(3,5-ditert-butyl-4-methoxyphenyl)phosphanylpropyl-bis(3,5-ditert-butyl-4-methoxyphenyl)phosphane is COc1c(C(C)(C)C)cc(P(CCCP(c2cc(C(C)(C)C)c(OC)c(C(C)(C)C)c2)c2cc(C(C)(C)C)c(OC)c(C(C)(C)C)c2)c2cc(C(C)(C)C)c(OC)c(C(C)(C)C)c2)cc1C(C)(C)C.
What is the InChIKey of 3-bis(3,5-ditert-butyl-4-methoxyphenyl)phosphanylpropyl-bis(3,5-ditert-butyl-4-methoxyphenyl)phosphane?
The InChIKey is ZNAWOVSIDOWYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H98O4P2/c1-56(2,3)44-32-40(33-45(52(44)64-25)57(4,5)6)68(41-34-46(58(7,8)9)53(65-26)47(35-41)59(10,11)12)30-29-31-69(42-36-48(60(13,14)15)54(66-27)49(37-42)61(16,17)18)43-38-50(62(19,20)21)55(67-28)51(39-43)63(22,23)24/h32-39H,29-31H2,1-28H3.
What are the key properties of 3-bis(3,5-ditert-butyl-4-methoxyphenyl)phosphanylpropyl-bis(3,5-ditert-butyl-4-methoxyphenyl)phosphane?
3-bis(3,5-ditert-butyl-4-methoxyphenyl)phosphanylpropyl-bis(3,5-ditert-butyl-4-methoxyphenyl)phosphane has a molecular weight of 981.42 g/mol, XLogP of 16.06, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bis(3,5-ditert-butyl-4-methoxyphenyl)phosphanylpropyl-bis(3,5-ditert-butyl-4-methoxyphenyl)phosphane is sourced from PubChem (CID 18324360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).