2,2-bis[3,5-bis(trifluoromethyl)phenyl]-4,4-ditert-butyl-5-methyl-1-aza-4-phosphonia-2-boranuidacyclopent-5-ene

C27H29BF12NP — CID 164678163

IUPAC2,2-bis[3,5-bis(trifluoromethyl)phenyl]-4,4-ditert-butyl-5-methyl-1-aza-4-phosphonia-2-boranuidacyclopent-5-ene
SMILESCC1=N[B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[P+]1(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C27H29BF12NP/c1-15-41-28(14-42(15,22(2,3)4)23(5,6)7,20-10-16(24(29,30)31)8-17(11-20)25(32,33)34)21-12-18(26(35,36)37)9-19(13-21)27(38,39)40/h8-13H,14H2,1-7H3
InChIKeyMJEFKAQVECAKFF-UHFFFAOYSA-N
MW637.30 g/mol
LogP9.41
Rot. Bonds2

About 2,2-bis[3,5-bis(trifluoromethyl)phenyl]-4,4-ditert-butyl-5-methyl-1-aza-4-phosphonia-2-boranuidacyclopent-5-ene

2,2-bis[3,5-bis(trifluoromethyl)phenyl]-4,4-ditert-butyl-5-methyl-1-aza-4-phosphonia-2-boranuidacyclopent-5-ene (PubChem CID 164678163) has the molecular formula C27H29BF12NP and a molecular weight of 637.30 g/mol. Its IUPAC name is 2,2-bis[3,5-bis(trifluoromethyl)phenyl]-4,4-ditert-butyl-5-methyl-1-aza-4-phosphonia-2-boranuidacyclopent-5-ene.

Molecular Properties

Compound Name2,2-bis[3,5-bis(trifluoromethyl)phenyl]-4,4-ditert-butyl-5-methyl-1-aza-4-phosphonia-2-boranuidacyclopent-5-ene
PubChem CID164678163
Molecular FormulaC27H29BF12NP
Molecular Weight637.30 g/mol
Exact Mass637.19
IUPAC Name2,2-bis[3,5-bis(trifluoromethyl)phenyl]-4,4-ditert-butyl-5-methyl-1-aza-4-phosphonia-2-boranuidacyclopent-5-ene
SMILESCC1=N[B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[P+]1(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C27H29BF12NP/c1-15-41-28(14-42(15,22(2,3)4)23(5,6)7,20-10-16(24(29,30)31)8-17(11-20)25(32,33)34)21-12-18(26(35,36)37)9-19(13-21)27(38,39)40/h8-13H,14H2,1-7H3
InChIKeyMJEFKAQVECAKFF-UHFFFAOYSA-N
XLogP9.41
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.30
LogP ≤ 59.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2,2-bis[3,5-bis(trifluoromethyl)phenyl]-4,4-ditert-butyl-5-methyl-1-aza-4-phosphonia-2-boranuidacyclopent-5-ene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2-bis[3,5-bis(trifluoromethyl)phenyl]-4,4-ditert-butyl-5-methyl-1-aza-4-phosphonia-2-boranuidacyclopent-5-ene?
The IUPAC name of 2,2-bis[3,5-bis(trifluoromethyl)phenyl]-4,4-ditert-butyl-5-methyl-1-aza-4-phosphonia-2-boranuidacyclopent-5-ene (CID 164678163) is 2,2-bis[3,5-bis(trifluoromethyl)phenyl]-4,4-ditert-butyl-5-methyl-1-aza-4-phosphonia-2-boranuidacyclopent-5-ene.
What is the SMILES notation for 2,2-bis[3,5-bis(trifluoromethyl)phenyl]-4,4-ditert-butyl-5-methyl-1-aza-4-phosphonia-2-boranuidacyclopent-5-ene?
The canonical SMILES for 2,2-bis[3,5-bis(trifluoromethyl)phenyl]-4,4-ditert-butyl-5-methyl-1-aza-4-phosphonia-2-boranuidacyclopent-5-ene is CC1=N[B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[P+]1(C(C)(C)C)C(C)(C)C.
What is the InChIKey of 2,2-bis[3,5-bis(trifluoromethyl)phenyl]-4,4-ditert-butyl-5-methyl-1-aza-4-phosphonia-2-boranuidacyclopent-5-ene?
The InChIKey is MJEFKAQVECAKFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29BF12NP/c1-15-41-28(14-42(15,22(2,3)4)23(5,6)7,20-10-16(24(29,30)31)8-17(11-20)25(32,33)34)21-12-18(26(35,36)37)9-19(13-21)27(38,39)40/h8-13H,14H2,1-7H3.
What are the key properties of 2,2-bis[3,5-bis(trifluoromethyl)phenyl]-4,4-ditert-butyl-5-methyl-1-aza-4-phosphonia-2-boranuidacyclopent-5-ene?
2,2-bis[3,5-bis(trifluoromethyl)phenyl]-4,4-ditert-butyl-5-methyl-1-aza-4-phosphonia-2-boranuidacyclopent-5-ene has a molecular weight of 637.30 g/mol, XLogP of 9.41, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis[3,5-bis(trifluoromethyl)phenyl]-4,4-ditert-butyl-5-methyl-1-aza-4-phosphonia-2-boranuidacyclopent-5-ene is sourced from PubChem (CID 164678163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).