2-[10-[bromo-tris[3-(trifluoromethyl)phenyl]-λ5-phosphanyl]decyl]-1-(diaminomethylidene)guanidine

C33H38BrF9N5P — CID 168914163

IUPAC2-[10-[bromo-tris[3-(trifluoromethyl)phenyl]-λ5-phosphanyl]decyl]-1-(diaminomethylidene)guanidine
SMILESNC(N)=N/C(N)=N/CCCCCCCCCCP(Br)(c1cccc(C(F)(F)F)c1)(c1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C33H38BrF9N5P/c34-49(26-15-9-12-23(20-26)31(35,36)37,27-16-10-13-24(21-27)32(38,39)40,28-17-11-14-25(22-28)33(41,42)43)19-8-6-4-2-1-3-5-7-18-47-30(46)48-29(44)45/h9-17,20-22H,1-8,18-19H2,(H6,44,45,46,47,48)
InChIKeyDIHAHPORUVTCME-UHFFFAOYSA-N
MW786.56 g/mol
LogP8.59
Rot. Bonds14

About 2-[10-[bromo-tris[3-(trifluoromethyl)phenyl]-λ5-phosphanyl]decyl]-1-(diaminomethylidene)guanidine

2-[10-[bromo-tris[3-(trifluoromethyl)phenyl]-λ5-phosphanyl]decyl]-1-(diaminomethylidene)guanidine (PubChem CID 168914163) has the molecular formula C33H38BrF9N5P and a molecular weight of 786.56 g/mol. Its IUPAC name is 2-[10-[bromo-tris[3-(trifluoromethyl)phenyl]-λ5-phosphanyl]decyl]-1-(diaminomethylidene)guanidine.

Molecular Properties

Compound Name2-[10-[bromo-tris[3-(trifluoromethyl)phenyl]-λ5-phosphanyl]decyl]-1-(diaminomethylidene)guanidine
PubChem CID168914163
Molecular FormulaC33H38BrF9N5P
Molecular Weight786.56 g/mol
Exact Mass785.19
IUPAC Name2-[10-[bromo-tris[3-(trifluoromethyl)phenyl]-λ5-phosphanyl]decyl]-1-(diaminomethylidene)guanidine
SMILESNC(N)=N/C(N)=N/CCCCCCCCCCP(Br)(c1cccc(C(F)(F)F)c1)(c1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C33H38BrF9N5P/c34-49(26-15-9-12-23(20-26)31(35,36)37,27-16-10-13-24(21-27)32(38,39)40,28-17-11-14-25(22-28)33(41,42)43)19-8-6-4-2-1-3-5-7-18-47-30(46)48-29(44)45/h9-17,20-22H,1-8,18-19H2,(H6,44,45,46,47,48)
InChIKeyDIHAHPORUVTCME-UHFFFAOYSA-N
XLogP8.59
TPSA102.78 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.56
LogP ≤ 58.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[10-[bromo-tris[3-(trifluoromethyl)phenyl]-λ5-phosphanyl]decyl]-1-(diaminomethylidene)guanidine?
The IUPAC name of 2-[10-[bromo-tris[3-(trifluoromethyl)phenyl]-λ5-phosphanyl]decyl]-1-(diaminomethylidene)guanidine (CID 168914163) is 2-[10-[bromo-tris[3-(trifluoromethyl)phenyl]-λ5-phosphanyl]decyl]-1-(diaminomethylidene)guanidine.
What is the SMILES notation for 2-[10-[bromo-tris[3-(trifluoromethyl)phenyl]-λ5-phosphanyl]decyl]-1-(diaminomethylidene)guanidine?
The canonical SMILES for 2-[10-[bromo-tris[3-(trifluoromethyl)phenyl]-λ5-phosphanyl]decyl]-1-(diaminomethylidene)guanidine is NC(N)=N/C(N)=N/CCCCCCCCCCP(Br)(c1cccc(C(F)(F)F)c1)(c1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[10-[bromo-tris[3-(trifluoromethyl)phenyl]-λ5-phosphanyl]decyl]-1-(diaminomethylidene)guanidine?
The InChIKey is DIHAHPORUVTCME-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38BrF9N5P/c34-49(26-15-9-12-23(20-26)31(35,36)37,27-16-10-13-24(21-27)32(38,39)40,28-17-11-14-25(22-28)33(41,42)43)19-8-6-4-2-1-3-5-7-18-47-30(46)48-29(44)45/h9-17,20-22H,1-8,18-19H2,(H6,44,45,46,47,48).
What are the key properties of 2-[10-[bromo-tris[3-(trifluoromethyl)phenyl]-λ5-phosphanyl]decyl]-1-(diaminomethylidene)guanidine?
2-[10-[bromo-tris[3-(trifluoromethyl)phenyl]-λ5-phosphanyl]decyl]-1-(diaminomethylidene)guanidine has a molecular weight of 786.56 g/mol, XLogP of 8.59, 14 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-[bromo-tris[3-(trifluoromethyl)phenyl]-λ5-phosphanyl]decyl]-1-(diaminomethylidene)guanidine is sourced from PubChem (CID 168914163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).