[4-bis(2-tert-butyl-4,6-dimethylphenoxy)phosphanylpiperazin-1-yl]-bis(2-tert-butyl-4,6-dimethylphenoxy)phosphane

C52H76N2O4P2 — CID 139652880

IUPAC[4-bis(2-tert-butyl-4,6-dimethylphenoxy)phosphanylpiperazin-1-yl]-bis(2-tert-butyl-4,6-dimethylphenoxy)phosphane
SMILESCc1cc(C)c(OP(Oc2c(C)cc(C)cc2C(C)(C)C)N2CCN(P(Oc3c(C)cc(C)cc3C(C)(C)C)Oc3c(C)cc(C)cc3C(C)(C)C)CC2)c(C(C)(C)C)c1
InChIInChI=1S/C52H76N2O4P2/c1-33-25-37(5)45(41(29-33)49(9,10)11)55-59(56-46-38(6)26-34(2)30-42(46)50(12,13)14)53-21-23-54(24-22-53)60(57-47-39(7)27-35(3)31-43(47)51(15,16)17)58-48-40(8)28-36(4)32-44(48)52(18,19)20/h25-32H,21-24H2,1-20H3
InChIKeyNRPKJLSDPPNCKG-UHFFFAOYSA-N
MW855.14 g/mol
LogP15.03
Rot. Bonds10

About [4-bis(2-tert-butyl-4,6-dimethylphenoxy)phosphanylpiperazin-1-yl]-bis(2-tert-butyl-4,6-dimethylphenoxy)phosphane

[4-bis(2-tert-butyl-4,6-dimethylphenoxy)phosphanylpiperazin-1-yl]-bis(2-tert-butyl-4,6-dimethylphenoxy)phosphane (PubChem CID 139652880) has the molecular formula C52H76N2O4P2 and a molecular weight of 855.14 g/mol. Its IUPAC name is [4-bis(2-tert-butyl-4,6-dimethylphenoxy)phosphanylpiperazin-1-yl]-bis(2-tert-butyl-4,6-dimethylphenoxy)phosphane.

Molecular Properties

Compound Name[4-bis(2-tert-butyl-4,6-dimethylphenoxy)phosphanylpiperazin-1-yl]-bis(2-tert-butyl-4,6-dimethylphenoxy)phosphane
PubChem CID139652880
Molecular FormulaC52H76N2O4P2
Molecular Weight855.14 g/mol
Exact Mass854.53
IUPAC Name[4-bis(2-tert-butyl-4,6-dimethylphenoxy)phosphanylpiperazin-1-yl]-bis(2-tert-butyl-4,6-dimethylphenoxy)phosphane
SMILESCc1cc(C)c(OP(Oc2c(C)cc(C)cc2C(C)(C)C)N2CCN(P(Oc3c(C)cc(C)cc3C(C)(C)C)Oc3c(C)cc(C)cc3C(C)(C)C)CC2)c(C(C)(C)C)c1
InChIInChI=1S/C52H76N2O4P2/c1-33-25-37(5)45(41(29-33)49(9,10)11)55-59(56-46-38(6)26-34(2)30-42(46)50(12,13)14)53-21-23-54(24-22-53)60(57-47-39(7)27-35(3)31-43(47)51(15,16)17)58-48-40(8)28-36(4)32-44(48)52(18,19)20/h25-32H,21-24H2,1-20H3
InChIKeyNRPKJLSDPPNCKG-UHFFFAOYSA-N
XLogP15.03
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.14
LogP ≤ 515.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-bis(2-tert-butyl-4,6-dimethylphenoxy)phosphanylpiperazin-1-yl]-bis(2-tert-butyl-4,6-dimethylphenoxy)phosphane?
The IUPAC name of [4-bis(2-tert-butyl-4,6-dimethylphenoxy)phosphanylpiperazin-1-yl]-bis(2-tert-butyl-4,6-dimethylphenoxy)phosphane (CID 139652880) is [4-bis(2-tert-butyl-4,6-dimethylphenoxy)phosphanylpiperazin-1-yl]-bis(2-tert-butyl-4,6-dimethylphenoxy)phosphane.
What is the SMILES notation for [4-bis(2-tert-butyl-4,6-dimethylphenoxy)phosphanylpiperazin-1-yl]-bis(2-tert-butyl-4,6-dimethylphenoxy)phosphane?
The canonical SMILES for [4-bis(2-tert-butyl-4,6-dimethylphenoxy)phosphanylpiperazin-1-yl]-bis(2-tert-butyl-4,6-dimethylphenoxy)phosphane is Cc1cc(C)c(OP(Oc2c(C)cc(C)cc2C(C)(C)C)N2CCN(P(Oc3c(C)cc(C)cc3C(C)(C)C)Oc3c(C)cc(C)cc3C(C)(C)C)CC2)c(C(C)(C)C)c1.
What is the InChIKey of [4-bis(2-tert-butyl-4,6-dimethylphenoxy)phosphanylpiperazin-1-yl]-bis(2-tert-butyl-4,6-dimethylphenoxy)phosphane?
The InChIKey is NRPKJLSDPPNCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H76N2O4P2/c1-33-25-37(5)45(41(29-33)49(9,10)11)55-59(56-46-38(6)26-34(2)30-42(46)50(12,13)14)53-21-23-54(24-22-53)60(57-47-39(7)27-35(3)31-43(47)51(15,16)17)58-48-40(8)28-36(4)32-44(48)52(18,19)20/h25-32H,21-24H2,1-20H3.
What are the key properties of [4-bis(2-tert-butyl-4,6-dimethylphenoxy)phosphanylpiperazin-1-yl]-bis(2-tert-butyl-4,6-dimethylphenoxy)phosphane?
[4-bis(2-tert-butyl-4,6-dimethylphenoxy)phosphanylpiperazin-1-yl]-bis(2-tert-butyl-4,6-dimethylphenoxy)phosphane has a molecular weight of 855.14 g/mol, XLogP of 15.03, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bis(2-tert-butyl-4,6-dimethylphenoxy)phosphanylpiperazin-1-yl]-bis(2-tert-butyl-4,6-dimethylphenoxy)phosphane is sourced from PubChem (CID 139652880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).