ditert-butyl 2-(benzotriazol-1-yl)-3-(triphenyl-λ5-phosphanylidene)butanedioate

C36H38N3O4P — CID 100975028

IUPACditert-butyl 2-(benzotriazol-1-yl)-3-(triphenyl-λ5-phosphanylidene)butanedioate
SMILESCC(C)(C)OC(=O)C(C(C(=O)OC(C)(C)C)n1nnc2ccccc21)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H38N3O4P/c1-35(2,3)42-33(40)31(39-30-25-17-16-24-29(30)37-38-39)32(34(41)43-36(4,5)6)44(26-18-10-7-11-19-26,27-20-12-8-13-21-27)28-22-14-9-15-23-28/h7-25,31H,1-6H3
InChIKeyCBIDQIKCDBSDIU-UHFFFAOYSA-N
MW607.69 g/mol
LogP5.82
Rot. Bonds7

About ditert-butyl 2-(benzotriazol-1-yl)-3-(triphenyl-λ5-phosphanylidene)butanedioate

ditert-butyl 2-(benzotriazol-1-yl)-3-(triphenyl-λ5-phosphanylidene)butanedioate (PubChem CID 100975028) has the molecular formula C36H38N3O4P and a molecular weight of 607.69 g/mol. Its IUPAC name is ditert-butyl 2-(benzotriazol-1-yl)-3-(triphenyl-λ5-phosphanylidene)butanedioate.

Molecular Properties

Compound Nameditert-butyl 2-(benzotriazol-1-yl)-3-(triphenyl-λ5-phosphanylidene)butanedioate
PubChem CID100975028
Molecular FormulaC36H38N3O4P
Molecular Weight607.69 g/mol
Exact Mass607.26
IUPAC Nameditert-butyl 2-(benzotriazol-1-yl)-3-(triphenyl-λ5-phosphanylidene)butanedioate
SMILESCC(C)(C)OC(=O)C(C(C(=O)OC(C)(C)C)n1nnc2ccccc21)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H38N3O4P/c1-35(2,3)42-33(40)31(39-30-25-17-16-24-29(30)37-38-39)32(34(41)43-36(4,5)6)44(26-18-10-7-11-19-26,27-20-12-8-13-21-27)28-22-14-9-15-23-28/h7-25,31H,1-6H3
InChIKeyCBIDQIKCDBSDIU-UHFFFAOYSA-N
XLogP5.82
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.69
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-(benzotriazol-1-yl)-2-methylpropyl]carbamate
CID 3694586
tert-butyl N-[1-(benzotriazol-1-yl)-1-oxopropan-2-yl]carbamate
CID 3812742
4-O-(benzotriazol-1-yl) 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 162505361
tert-butyl (NE)-N-[amino(benzotriazol-1-yl)methylidene]carbamate
CID 118797058
benzotriazol-1-ylmethanol;tert-butyl N-(benzotriazol-1-ylmethyl)carbamate;tert-butyl carbamate
CID 159300973
(2R)-2-(benzotriazol-1-yl)-4,4-dimethyl-3-oxo-N-phenylpentanethioamide;hydrate
CID 139067782
2-(benzotriazol-1-yl)-3-methylbutanamide
CID 46840686
1-(3,3-dimethylbutan-2-yl)benzotriazole
CID 175055537
5-O-tert-butyl 1-O-ethyl 2-methyl-3-oxo-4-(triphenyl-λ5-phosphanylidene)pentanedioate
CID 11005654
ethyl 2-(benzotriazol-1-yl)-2-ethoxyacetate
CID 3719273
1-(1-fluoro-2,2-dimethylpropyl)benzotriazole
CID 4562085
2-amino-2-methylpropanamide;1-hydroxybenzotriazole
CID 160606346

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-(benzotriazol-1-yl)-3-(triphenyl-λ5-phosphanylidene)butanedioate?
The IUPAC name of ditert-butyl 2-(benzotriazol-1-yl)-3-(triphenyl-λ5-phosphanylidene)butanedioate (CID 100975028) is ditert-butyl 2-(benzotriazol-1-yl)-3-(triphenyl-λ5-phosphanylidene)butanedioate.
What is the SMILES notation for ditert-butyl 2-(benzotriazol-1-yl)-3-(triphenyl-λ5-phosphanylidene)butanedioate?
The canonical SMILES for ditert-butyl 2-(benzotriazol-1-yl)-3-(triphenyl-λ5-phosphanylidene)butanedioate is CC(C)(C)OC(=O)C(C(C(=O)OC(C)(C)C)n1nnc2ccccc21)=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of ditert-butyl 2-(benzotriazol-1-yl)-3-(triphenyl-λ5-phosphanylidene)butanedioate?
The InChIKey is CBIDQIKCDBSDIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N3O4P/c1-35(2,3)42-33(40)31(39-30-25-17-16-24-29(30)37-38-39)32(34(41)43-36(4,5)6)44(26-18-10-7-11-19-26,27-20-12-8-13-21-27)28-22-14-9-15-23-28/h7-25,31H,1-6H3.
What are the key properties of ditert-butyl 2-(benzotriazol-1-yl)-3-(triphenyl-λ5-phosphanylidene)butanedioate?
ditert-butyl 2-(benzotriazol-1-yl)-3-(triphenyl-λ5-phosphanylidene)butanedioate has a molecular weight of 607.69 g/mol, XLogP of 5.82, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-(benzotriazol-1-yl)-3-(triphenyl-λ5-phosphanylidene)butanedioate is sourced from PubChem (CID 100975028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).