bis[[4-(2,3-dihydro-1H-perimidin-2-yl)phenyl]methyl]azanium hexafluorophosphate

C36H32F6N5P — CID 24896662

IUPACbis[[4-(2,3-dihydro-1H-perimidin-2-yl)phenyl]methyl]azanium hexafluorophosphate
SMILESF[P-](F)(F)(F)(F)F.c1cc2c3c(cccc3c1)NC(c1ccc(C[NH2+]Cc3ccc(C4Nc5cccc6cccc(c56)N4)cc3)cc1)N2
InChIInChI=1S/C36H31N5.F6P/c1-5-25-6-2-10-30-33(25)29(9-1)38-35(39-30)27-17-13-23(14-18-27)21-37-22-24-15-19-28(20-16-24)36-40-31-11-3-7-26-8-4-12-32(41-36)34(26)31;1-7(2,3,4,5)6/h1-20,35-41H,21-22H2;/q;-1/p+1
InChIKeyPWPZLFNFQFURJN-UHFFFAOYSA-O
MW679.65 g/mol
LogP10.71
Rot. Bonds6

About bis[[4-(2,3-dihydro-1H-perimidin-2-yl)phenyl]methyl]azanium hexafluorophosphate

bis[[4-(2,3-dihydro-1H-perimidin-2-yl)phenyl]methyl]azanium hexafluorophosphate (PubChem CID 24896662) has the molecular formula C36H32F6N5P and a molecular weight of 679.65 g/mol. Its IUPAC name is bis[[4-(2,3-dihydro-1H-perimidin-2-yl)phenyl]methyl]azanium hexafluorophosphate.

Molecular Properties

Compound Namebis[[4-(2,3-dihydro-1H-perimidin-2-yl)phenyl]methyl]azanium hexafluorophosphate
PubChem CID24896662
Molecular FormulaC36H32F6N5P
Molecular Weight679.65 g/mol
Exact Mass679.23
IUPAC Namebis[[4-(2,3-dihydro-1H-perimidin-2-yl)phenyl]methyl]azanium hexafluorophosphate
SMILESF[P-](F)(F)(F)(F)F.c1cc2c3c(cccc3c1)NC(c1ccc(C[NH2+]Cc3ccc(C4Nc5cccc6cccc(c56)N4)cc3)cc1)N2
InChIInChI=1S/C36H31N5.F6P/c1-5-25-6-2-10-30-33(25)29(9-1)38-35(39-30)27-17-13-23(14-18-27)21-37-22-24-15-19-28(20-16-24)36-40-31-11-3-7-26-8-4-12-32(41-36)34(26)31;1-7(2,3,4,5)6/h1-20,35-41H,21-22H2;/q;-1/p+1
InChIKeyPWPZLFNFQFURJN-UHFFFAOYSA-O
XLogP10.71
TPSA64.73 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.65
LogP ≤ 510.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'naphth_amino_B(25)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-phenyl-2,3-dihydro-1H-perimidine
CID 760601
2-[3-(iodomethyl)phenyl]-2,3-dihydro-1H-perimidine
CID 89411704
3-[4-(2,3-dihydro-1H-perimidin-2-yl)-N-methylanilino]propanenitrile
CID 134118093
2-(3-bromo-4-phenylmethoxyphenyl)-2,3-dihydro-1H-perimidine
CID 54857545
2,6-bis(2,3-dihydro-1H-perimidin-2-yl)phenol
CID 102039871
2,6-ditert-butyl-4-(2,3-dihydro-1H-perimidin-2-yl)phenol
CID 2864280
2-(2-chloro-6-fluorophenyl)-2,3-dihydro-1H-perimidine
CID 668462
2-pyridin-2-yl-2,3-dihydro-1H-perimidine
CID 23989584
2-[3-[(2-fluorophenyl)methoxy]phenyl]-2,3-dihydro-1H-perimidine
CID 54857485
2-[4-(2,3-dihydro-1H-perimidin-2-yl)-2-methoxyphenoxy]acetonitrile
CID 54857414
5-(diethylamino)-2-(2,3-dihydro-1H-perimidin-2-yl)phenol
CID 660794
2-(2-chloro-4-methylphenyl)-2,3-dihydro-1H-perimidine
CID 59583382

Frequently Asked Questions

What is the IUPAC name of bis[[4-(2,3-dihydro-1H-perimidin-2-yl)phenyl]methyl]azanium hexafluorophosphate?
The IUPAC name of bis[[4-(2,3-dihydro-1H-perimidin-2-yl)phenyl]methyl]azanium hexafluorophosphate (CID 24896662) is bis[[4-(2,3-dihydro-1H-perimidin-2-yl)phenyl]methyl]azanium hexafluorophosphate.
What is the SMILES notation for bis[[4-(2,3-dihydro-1H-perimidin-2-yl)phenyl]methyl]azanium hexafluorophosphate?
The canonical SMILES for bis[[4-(2,3-dihydro-1H-perimidin-2-yl)phenyl]methyl]azanium hexafluorophosphate is F[P-](F)(F)(F)(F)F.c1cc2c3c(cccc3c1)NC(c1ccc(C[NH2+]Cc3ccc(C4Nc5cccc6cccc(c56)N4)cc3)cc1)N2.
What is the InChIKey of bis[[4-(2,3-dihydro-1H-perimidin-2-yl)phenyl]methyl]azanium hexafluorophosphate?
The InChIKey is PWPZLFNFQFURJN-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H31N5.F6P/c1-5-25-6-2-10-30-33(25)29(9-1)38-35(39-30)27-17-13-23(14-18-27)21-37-22-24-15-19-28(20-16-24)36-40-31-11-3-7-26-8-4-12-32(41-36)34(26)31;1-7(2,3,4,5)6/h1-20,35-41H,21-22H2;/q;-1/p+1.
What are the key properties of bis[[4-(2,3-dihydro-1H-perimidin-2-yl)phenyl]methyl]azanium hexafluorophosphate?
bis[[4-(2,3-dihydro-1H-perimidin-2-yl)phenyl]methyl]azanium hexafluorophosphate has a molecular weight of 679.65 g/mol, XLogP of 10.71, 6 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[4-(2,3-dihydro-1H-perimidin-2-yl)phenyl]methyl]azanium hexafluorophosphate is sourced from PubChem (CID 24896662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).