1-N-phenyl-4-N-(5-phenyl-7-azabicyclo[4.1.0]hepta-1,3,5-trien-3-yl)benzene-1,4-diamine;hydrofluoride

C24H20FN3 — CID 22156544

IUPAC1-N-phenyl-4-N-(5-phenyl-7-azabicyclo[4.1.0]hepta-1,3,5-trien-3-yl)benzene-1,4-diamine;hydrofluoride
SMILESF.c1ccc(Nc2ccc(Nc3cc4c(c(-c5ccccc5)c3)N4)cc2)cc1
InChIInChI=1S/C24H19N3.FH/c1-3-7-17(8-4-1)22-15-21(16-23-24(22)27-23)26-20-13-11-19(12-14-20)25-18-9-5-2-6-10-18;/h1-16,25-27H;1H
InChIKeyMJLSGERLGOYESK-UHFFFAOYSA-N
MW369.44 g/mol
LogP7.05
Rot. Bonds5

About 1-N-phenyl-4-N-(5-phenyl-7-azabicyclo[4.1.0]hepta-1,3,5-trien-3-yl)benzene-1,4-diamine;hydrofluoride

1-N-phenyl-4-N-(5-phenyl-7-azabicyclo[4.1.0]hepta-1,3,5-trien-3-yl)benzene-1,4-diamine;hydrofluoride (PubChem CID 22156544) has the molecular formula C24H20FN3 and a molecular weight of 369.44 g/mol. Its IUPAC name is 1-N-phenyl-4-N-(5-phenyl-7-azabicyclo[4.1.0]hepta-1,3,5-trien-3-yl)benzene-1,4-diamine;hydrofluoride.

Molecular Properties

Compound Name1-N-phenyl-4-N-(5-phenyl-7-azabicyclo[4.1.0]hepta-1,3,5-trien-3-yl)benzene-1,4-diamine;hydrofluoride
PubChem CID22156544
Molecular FormulaC24H20FN3
Molecular Weight369.44 g/mol
Exact Mass369.16
IUPAC Name1-N-phenyl-4-N-(5-phenyl-7-azabicyclo[4.1.0]hepta-1,3,5-trien-3-yl)benzene-1,4-diamine;hydrofluoride
SMILESF.c1ccc(Nc2ccc(Nc3cc4c(c(-c5ccccc5)c3)N4)cc2)cc1
InChIInChI=1S/C24H19N3.FH/c1-3-7-17(8-4-1)22-15-21(16-23-24(22)27-23)26-20-13-11-19(12-14-20)25-18-9-5-2-6-10-18;/h1-16,25-27H;1H
InChIKeyMJLSGERLGOYESK-UHFFFAOYSA-N
XLogP7.05
TPSA46.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.44
LogP ≤ 57.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-N-phenyl-4-N-(5-phenyl-7-azabicyclo[4.1.0]hepta-1,3,5-trien-3-yl)benzene-1,4-diamine
CID 22156545
4-phenanthren-9-yl-N,3-diphenylaniline
CID 177300609
N,1-diphenyldibenzothiophen-3-amine
CID 170046068
CID 175904297
CID 175904297
4-(4-anilinophenyl)-3-[4-[4-(N-phenylanilino)phenyl]phenyl]-N-(4-phenylphenyl)aniline
CID 69462597
4-N-(3-anilinophenyl)-2-methyl-6-phenylbenzene-1,4-diamine
CID 66739305
1-N,4-N-bis(4-bromophenyl)-2-phenylbenzene-1,4-diamine
CID 141276562
1-phenyl-5,10-dihydrophenazine
CID 70539713
N,2-diphenyl-4-[3-phenyl-4-[4-(4-phenylphenyl)anilino]phenyl]aniline
CID 121262444
azane;N-phenylaniline
CID 67074378
4-[4-(N-methylanilino)phenyl]-N,3-diphenylaniline
CID 150794523
4-N-[4-(4-deuterioanilino)phenyl]-1-N-phenylbenzene-1,4-diamine
CID 130257356

Frequently Asked Questions

What is the IUPAC name of 1-N-phenyl-4-N-(5-phenyl-7-azabicyclo[4.1.0]hepta-1,3,5-trien-3-yl)benzene-1,4-diamine;hydrofluoride?
The IUPAC name of 1-N-phenyl-4-N-(5-phenyl-7-azabicyclo[4.1.0]hepta-1,3,5-trien-3-yl)benzene-1,4-diamine;hydrofluoride (CID 22156544) is 1-N-phenyl-4-N-(5-phenyl-7-azabicyclo[4.1.0]hepta-1,3,5-trien-3-yl)benzene-1,4-diamine;hydrofluoride.
What is the SMILES notation for 1-N-phenyl-4-N-(5-phenyl-7-azabicyclo[4.1.0]hepta-1,3,5-trien-3-yl)benzene-1,4-diamine;hydrofluoride?
The canonical SMILES for 1-N-phenyl-4-N-(5-phenyl-7-azabicyclo[4.1.0]hepta-1,3,5-trien-3-yl)benzene-1,4-diamine;hydrofluoride is F.c1ccc(Nc2ccc(Nc3cc4c(c(-c5ccccc5)c3)N4)cc2)cc1.
What is the InChIKey of 1-N-phenyl-4-N-(5-phenyl-7-azabicyclo[4.1.0]hepta-1,3,5-trien-3-yl)benzene-1,4-diamine;hydrofluoride?
The InChIKey is MJLSGERLGOYESK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3.FH/c1-3-7-17(8-4-1)22-15-21(16-23-24(22)27-23)26-20-13-11-19(12-14-20)25-18-9-5-2-6-10-18;/h1-16,25-27H;1H.
What are the key properties of 1-N-phenyl-4-N-(5-phenyl-7-azabicyclo[4.1.0]hepta-1,3,5-trien-3-yl)benzene-1,4-diamine;hydrofluoride?
1-N-phenyl-4-N-(5-phenyl-7-azabicyclo[4.1.0]hepta-1,3,5-trien-3-yl)benzene-1,4-diamine;hydrofluoride has a molecular weight of 369.44 g/mol, XLogP of 7.05, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-phenyl-4-N-(5-phenyl-7-azabicyclo[4.1.0]hepta-1,3,5-trien-3-yl)benzene-1,4-diamine;hydrofluoride is sourced from PubChem (CID 22156544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).