N-[[chloro-(2,4,6-tritert-butylphenyl)phosphanylidenemethyl]-[di(propan-2-yl)amino]phosphoryl]-N-propan-2-ylpropan-2-amine

C31H57ClN2OP2 — CID 101267339

IUPACN-[[chloro-(2,4,6-tritert-butylphenyl)phosphanylidenemethyl]-[di(propan-2-yl)amino]phosphoryl]-N-propan-2-ylpropan-2-amine
SMILESCC(C)N(C(C)C)P(=O)(/C(Cl)=P/c1c(C(C)(C)C)cc(C(C)(C)C)cc1C(C)(C)C)N(C(C)C)C(C)C
InChIInChI=1S/C31H57ClN2OP2/c1-20(2)33(21(3)4)37(35,34(22(5)6)23(7)8)28(32)36-27-25(30(12,13)14)18-24(29(9,10)11)19-26(27)31(15,16)17/h18-23H,1-17H3
InChIKeyCFUQFSFOCHRMCR-UHFFFAOYSA-N
MW571.21 g/mol
LogP9.91
Rot. Bonds8

About N-[[chloro-(2,4,6-tritert-butylphenyl)phosphanylidenemethyl]-[di(propan-2-yl)amino]phosphoryl]-N-propan-2-ylpropan-2-amine

N-[[chloro-(2,4,6-tritert-butylphenyl)phosphanylidenemethyl]-[di(propan-2-yl)amino]phosphoryl]-N-propan-2-ylpropan-2-amine (PubChem CID 101267339) has the molecular formula C31H57ClN2OP2 and a molecular weight of 571.21 g/mol. Its IUPAC name is N-[[chloro-(2,4,6-tritert-butylphenyl)phosphanylidenemethyl]-[di(propan-2-yl)amino]phosphoryl]-N-propan-2-ylpropan-2-amine.

Molecular Properties

Compound NameN-[[chloro-(2,4,6-tritert-butylphenyl)phosphanylidenemethyl]-[di(propan-2-yl)amino]phosphoryl]-N-propan-2-ylpropan-2-amine
PubChem CID101267339
Molecular FormulaC31H57ClN2OP2
Molecular Weight571.21 g/mol
Exact Mass570.36
IUPAC NameN-[[chloro-(2,4,6-tritert-butylphenyl)phosphanylidenemethyl]-[di(propan-2-yl)amino]phosphoryl]-N-propan-2-ylpropan-2-amine
SMILESCC(C)N(C(C)C)P(=O)(/C(Cl)=P/c1c(C(C)(C)C)cc(C(C)(C)C)cc1C(C)(C)C)N(C(C)C)C(C)C
InChIInChI=1S/C31H57ClN2OP2/c1-20(2)33(21(3)4)37(35,34(22(5)6)23(7)8)28(32)36-27-25(30(12,13)14)18-24(29(9,10)11)19-26(27)31(15,16)17/h18-23H,1-17H3
InChIKeyCFUQFSFOCHRMCR-UHFFFAOYSA-N
XLogP9.91
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.21
LogP ≤ 59.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-1-(2,4,6-tritert-butylphenyl)phosphanylidenebutan-2-one
CID 134920180
(2,4,6-tritert-butylphenyl)-[1-(2,4,6-tritert-butylphenyl)phosphanylethylidene]phosphane
CID 16689735
(2,7-ditert-butylfluoren-9-ylidene)-(2,4,6-tritert-butylphenyl)phosphane
CID 15821264
(2,4,6-tritert-butylphenyl) dihydrogen phosphate
CID 66794028
N,2,4,6-tetratert-butylbenzamide
CID 18630063
1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]azepin-5-ium-10-ylidene-(2,4,6-tritert-butylphenyl)phosphane;trifluoromethanesulfonate
CID 139172717
1-phenylpenta-1,4-diyn-3-ylidene-(2,4,6-tritert-butylphenyl)phosphane
CID 54771244
bis(2,4-ditert-butyl-6-propan-2-ylphenol);hydrazine
CID 174939437
2,4,6-tritert-butyl-N-(2,4,6-tritert-butylphenyl)-N-(2,4,6-tritert-butylphenyl)phosphanylidenephosphanylaniline
CID 134886122
[bromo-(4-methylphenyl)sulfanylmethylidene]-(2,4,6-tritert-butylphenyl)phosphane
CID 134871332
(1-bromo-2-phenylethylidene)-(2,4,6-tritert-butylphenyl)phosphane
CID 11431063
bromomethylidene-(2,4,6-tritert-butylphenyl)phosphane
CID 11003156

Frequently Asked Questions

What is the IUPAC name of N-[[chloro-(2,4,6-tritert-butylphenyl)phosphanylidenemethyl]-[di(propan-2-yl)amino]phosphoryl]-N-propan-2-ylpropan-2-amine?
The IUPAC name of N-[[chloro-(2,4,6-tritert-butylphenyl)phosphanylidenemethyl]-[di(propan-2-yl)amino]phosphoryl]-N-propan-2-ylpropan-2-amine (CID 101267339) is N-[[chloro-(2,4,6-tritert-butylphenyl)phosphanylidenemethyl]-[di(propan-2-yl)amino]phosphoryl]-N-propan-2-ylpropan-2-amine.
What is the SMILES notation for N-[[chloro-(2,4,6-tritert-butylphenyl)phosphanylidenemethyl]-[di(propan-2-yl)amino]phosphoryl]-N-propan-2-ylpropan-2-amine?
The canonical SMILES for N-[[chloro-(2,4,6-tritert-butylphenyl)phosphanylidenemethyl]-[di(propan-2-yl)amino]phosphoryl]-N-propan-2-ylpropan-2-amine is CC(C)N(C(C)C)P(=O)(/C(Cl)=P/c1c(C(C)(C)C)cc(C(C)(C)C)cc1C(C)(C)C)N(C(C)C)C(C)C.
What is the InChIKey of N-[[chloro-(2,4,6-tritert-butylphenyl)phosphanylidenemethyl]-[di(propan-2-yl)amino]phosphoryl]-N-propan-2-ylpropan-2-amine?
The InChIKey is CFUQFSFOCHRMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H57ClN2OP2/c1-20(2)33(21(3)4)37(35,34(22(5)6)23(7)8)28(32)36-27-25(30(12,13)14)18-24(29(9,10)11)19-26(27)31(15,16)17/h18-23H,1-17H3.
What are the key properties of N-[[chloro-(2,4,6-tritert-butylphenyl)phosphanylidenemethyl]-[di(propan-2-yl)amino]phosphoryl]-N-propan-2-ylpropan-2-amine?
N-[[chloro-(2,4,6-tritert-butylphenyl)phosphanylidenemethyl]-[di(propan-2-yl)amino]phosphoryl]-N-propan-2-ylpropan-2-amine has a molecular weight of 571.21 g/mol, XLogP of 9.91, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[chloro-(2,4,6-tritert-butylphenyl)phosphanylidenemethyl]-[di(propan-2-yl)amino]phosphoryl]-N-propan-2-ylpropan-2-amine is sourced from PubChem (CID 101267339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).