2,4,6-tritert-butyl-N-[methoxy-[2,4,6-tri(propan-2-yl)phenyl]phosphinothioyl]aniline

C34H56NOPS — CID 2830102

IUPAC2,4,6-tritert-butyl-N-[methoxy-[2,4,6-tri(propan-2-yl)phenyl]phosphinothioyl]aniline
SMILESCOP(=S)(Nc1c(C(C)(C)C)cc(C(C)(C)C)cc1C(C)(C)C)c1c(C(C)C)cc(C(C)C)cc1C(C)C
InChIInChI=1S/C34H56NOPS/c1-21(2)24-17-26(22(3)4)31(27(18-24)23(5)6)37(38,36-16)35-30-28(33(10,11)12)19-25(32(7,8)9)20-29(30)34(13,14)15/h17-23H,1-16H3,(H,35,38)
InChIKeyJVSUJIPUTHLBEU-UHFFFAOYSA-N
MW557.87 g/mol
LogP10.64
Rot. Bonds7

About 2,4,6-tritert-butyl-N-[methoxy-[2,4,6-tri(propan-2-yl)phenyl]phosphinothioyl]aniline

2,4,6-tritert-butyl-N-[methoxy-[2,4,6-tri(propan-2-yl)phenyl]phosphinothioyl]aniline (PubChem CID 2830102) has the molecular formula C34H56NOPS and a molecular weight of 557.87 g/mol. Its IUPAC name is 2,4,6-tritert-butyl-N-[methoxy-[2,4,6-tri(propan-2-yl)phenyl]phosphinothioyl]aniline.

Molecular Properties

Compound Name2,4,6-tritert-butyl-N-[methoxy-[2,4,6-tri(propan-2-yl)phenyl]phosphinothioyl]aniline
PubChem CID2830102
Molecular FormulaC34H56NOPS
Molecular Weight557.87 g/mol
Exact Mass557.38
IUPAC Name2,4,6-tritert-butyl-N-[methoxy-[2,4,6-tri(propan-2-yl)phenyl]phosphinothioyl]aniline
SMILESCOP(=S)(Nc1c(C(C)(C)C)cc(C(C)(C)C)cc1C(C)(C)C)c1c(C(C)C)cc(C(C)C)cc1C(C)C
InChIInChI=1S/C34H56NOPS/c1-21(2)24-17-26(22(3)4)31(27(18-24)23(5)6)37(38,36-16)35-30-28(33(10,11)12)19-25(32(7,8)9)20-29(30)34(13,14)15/h17-23H,1-16H3,(H,35,38)
InChIKeyJVSUJIPUTHLBEU-UHFFFAOYSA-N
XLogP10.64
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.87
LogP ≤ 510.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[3-[(dimethylazaniumyl)methyl]-2-[methoxy-(2,4,6-tritert-butylanilino)phosphinothioyl]phenyl]methyl-dimethylazanium
CID 11862453
chloro-(2,4,6-tritert-butylphenyl)-[2,4,6-tri(propan-2-yl)phenyl]phosphane
CID 546782
2,4-ditert-butyl-1-methylbenzene;2,5-dimethyl-1,3-di(propan-2-yl)benzene;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,4-xylene
CID 161236987
[2,4,6-tri(propan-2-yl)phenyl]thiourea
CID 169359447
bis(2,4-ditert-butyl-6-propan-2-ylphenol);hydrazine
CID 174939437
[tris(4-tert-butylphenyl)-λ4-sulfanyl] 2,4,6-tri(propan-2-yl)benzenesulfonate
CID 87415617
[(3R,5R)-2,5-ditert-butyl-3-phenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-1,2,5-oxazagermolidin-4-ylidene]-(2,4,6-tritert-butylphenyl)phosphane
CID 139132649
N-bis(2,4,6-tritert-butylanilino)gallanyl-2,4,6-tritert-butylaniline
CID 16709454
1-tert-butyl-3-ethoxy-5-propan-2-ylbenzene
CID 155760642
methyl 2,4,6-tritert-butylbenzoate
CID 5059268
N-[2-[2,4,6-tri(propan-2-yl)anilino]ethyl]-N'-[2,4,6-tri(propan-2-yl)phenyl]ethane-1,2-diamine
CID 18441023
4-tert-butyl-N,2-dimethyl-6-propan-2-ylaniline
CID 145139465

Frequently Asked Questions

What is the IUPAC name of 2,4,6-tritert-butyl-N-[methoxy-[2,4,6-tri(propan-2-yl)phenyl]phosphinothioyl]aniline?
The IUPAC name of 2,4,6-tritert-butyl-N-[methoxy-[2,4,6-tri(propan-2-yl)phenyl]phosphinothioyl]aniline (CID 2830102) is 2,4,6-tritert-butyl-N-[methoxy-[2,4,6-tri(propan-2-yl)phenyl]phosphinothioyl]aniline.
What is the SMILES notation for 2,4,6-tritert-butyl-N-[methoxy-[2,4,6-tri(propan-2-yl)phenyl]phosphinothioyl]aniline?
The canonical SMILES for 2,4,6-tritert-butyl-N-[methoxy-[2,4,6-tri(propan-2-yl)phenyl]phosphinothioyl]aniline is COP(=S)(Nc1c(C(C)(C)C)cc(C(C)(C)C)cc1C(C)(C)C)c1c(C(C)C)cc(C(C)C)cc1C(C)C.
What is the InChIKey of 2,4,6-tritert-butyl-N-[methoxy-[2,4,6-tri(propan-2-yl)phenyl]phosphinothioyl]aniline?
The InChIKey is JVSUJIPUTHLBEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H56NOPS/c1-21(2)24-17-26(22(3)4)31(27(18-24)23(5)6)37(38,36-16)35-30-28(33(10,11)12)19-25(32(7,8)9)20-29(30)34(13,14)15/h17-23H,1-16H3,(H,35,38).
What are the key properties of 2,4,6-tritert-butyl-N-[methoxy-[2,4,6-tri(propan-2-yl)phenyl]phosphinothioyl]aniline?
2,4,6-tritert-butyl-N-[methoxy-[2,4,6-tri(propan-2-yl)phenyl]phosphinothioyl]aniline has a molecular weight of 557.87 g/mol, XLogP of 10.64, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tritert-butyl-N-[methoxy-[2,4,6-tri(propan-2-yl)phenyl]phosphinothioyl]aniline is sourced from PubChem (CID 2830102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).