4-[2,7-dimethyl-3,5-diphenyl-1-[2-(trifluoromethyl)phenyl]iminopyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]-2,6-dimethylmorpholine

C31H32F3N6OP — CID 3612215

IUPAC4-[2,7-dimethyl-3,5-diphenyl-1-[2-(trifluoromethyl)phenyl]iminopyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]-2,6-dimethylmorpholine
SMILESCc1nn(-c2ccccc2)c2c1P(=Nc1ccccc1C(F)(F)F)(N1CC(C)OC(C)C1)N(C)C(c1ccccc1)=N2
InChIInChI=1S/C31H32F3N6OP/c1-21-19-39(20-22(2)41-21)42(37-27-18-12-11-17-26(27)31(32,33)34)28-23(3)36-40(25-15-9-6-10-16-25)30(28)35-29(38(42)4)24-13-7-5-8-14-24/h5-18,21-22H,19-20H2,1-4H3
InChIKeyIXELUSZHLTVZQF-UHFFFAOYSA-N
MW592.61 g/mol
LogP7.32
Rot. Bonds4

About 4-[2,7-dimethyl-3,5-diphenyl-1-[2-(trifluoromethyl)phenyl]iminopyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]-2,6-dimethylmorpholine

4-[2,7-dimethyl-3,5-diphenyl-1-[2-(trifluoromethyl)phenyl]iminopyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]-2,6-dimethylmorpholine (PubChem CID 3612215) has the molecular formula C31H32F3N6OP and a molecular weight of 592.61 g/mol. Its IUPAC name is 4-[2,7-dimethyl-3,5-diphenyl-1-[2-(trifluoromethyl)phenyl]iminopyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]-2,6-dimethylmorpholine.

Molecular Properties

Compound Name4-[2,7-dimethyl-3,5-diphenyl-1-[2-(trifluoromethyl)phenyl]iminopyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]-2,6-dimethylmorpholine
PubChem CID3612215
Molecular FormulaC31H32F3N6OP
Molecular Weight592.61 g/mol
Exact Mass592.23
IUPAC Name4-[2,7-dimethyl-3,5-diphenyl-1-[2-(trifluoromethyl)phenyl]iminopyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]-2,6-dimethylmorpholine
SMILESCc1nn(-c2ccccc2)c2c1P(=Nc1ccccc1C(F)(F)F)(N1CC(C)OC(C)C1)N(C)C(c1ccccc1)=N2
InChIInChI=1S/C31H32F3N6OP/c1-21-19-39(20-22(2)41-21)42(37-27-18-12-11-17-26(27)31(32,33)34)28-23(3)36-40(25-15-9-6-10-16-25)30(28)35-29(38(42)4)24-13-7-5-8-14-24/h5-18,21-22H,19-20H2,1-4H3
InChIKeyIXELUSZHLTVZQF-UHFFFAOYSA-N
XLogP7.32
TPSA58.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.61
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[2,7-dimethyl-3,5-diphenyl-1-[2-(trifluoromethyl)phenyl]iminopyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]-2,6-dimethylmorpholine?
The IUPAC name of 4-[2,7-dimethyl-3,5-diphenyl-1-[2-(trifluoromethyl)phenyl]iminopyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]-2,6-dimethylmorpholine (CID 3612215) is 4-[2,7-dimethyl-3,5-diphenyl-1-[2-(trifluoromethyl)phenyl]iminopyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]-2,6-dimethylmorpholine.
What is the SMILES notation for 4-[2,7-dimethyl-3,5-diphenyl-1-[2-(trifluoromethyl)phenyl]iminopyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]-2,6-dimethylmorpholine?
The canonical SMILES for 4-[2,7-dimethyl-3,5-diphenyl-1-[2-(trifluoromethyl)phenyl]iminopyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]-2,6-dimethylmorpholine is Cc1nn(-c2ccccc2)c2c1P(=Nc1ccccc1C(F)(F)F)(N1CC(C)OC(C)C1)N(C)C(c1ccccc1)=N2.
What is the InChIKey of 4-[2,7-dimethyl-3,5-diphenyl-1-[2-(trifluoromethyl)phenyl]iminopyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]-2,6-dimethylmorpholine?
The InChIKey is IXELUSZHLTVZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N6OP/c1-21-19-39(20-22(2)41-21)42(37-27-18-12-11-17-26(27)31(32,33)34)28-23(3)36-40(25-15-9-6-10-16-25)30(28)35-29(38(42)4)24-13-7-5-8-14-24/h5-18,21-22H,19-20H2,1-4H3.
What are the key properties of 4-[2,7-dimethyl-3,5-diphenyl-1-[2-(trifluoromethyl)phenyl]iminopyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]-2,6-dimethylmorpholine?
4-[2,7-dimethyl-3,5-diphenyl-1-[2-(trifluoromethyl)phenyl]iminopyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]-2,6-dimethylmorpholine has a molecular weight of 592.61 g/mol, XLogP of 7.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,7-dimethyl-3,5-diphenyl-1-[2-(trifluoromethyl)phenyl]iminopyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]-2,6-dimethylmorpholine is sourced from PubChem (CID 3612215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).