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

C24H19N3 — CID 22156545

IUPAC1-N-phenyl-4-N-(5-phenyl-7-azabicyclo[4.1.0]hepta-1,3,5-trien-3-yl)benzene-1,4-diamine
SMILESc1ccc(Nc2ccc(Nc3cc4c(c(-c5ccccc5)c3)N4)cc2)cc1
InChIInChI=1S/C24H19N3/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
InChIKeyOMBSPGCXFTUKQU-UHFFFAOYSA-N
MW349.44 g/mol
LogP6.90
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

1-N-phenyl-4-N-(5-phenyl-7-azabicyclo[4.1.0]hepta-1,3,5-trien-3-yl)benzene-1,4-diamine (PubChem CID 22156545) has the molecular formula C24H19N3 and a molecular weight of 349.44 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.

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
PubChem CID22156545
Molecular FormulaC24H19N3
Molecular Weight349.44 g/mol
Exact Mass349.16
IUPAC Name1-N-phenyl-4-N-(5-phenyl-7-azabicyclo[4.1.0]hepta-1,3,5-trien-3-yl)benzene-1,4-diamine
SMILESc1ccc(Nc2ccc(Nc3cc4c(c(-c5ccccc5)c3)N4)cc2)cc1
InChIInChI=1S/C24H19N3/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
InChIKeyOMBSPGCXFTUKQU-UHFFFAOYSA-N
XLogP6.90
TPSA46.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.44
LogP ≤ 56.90
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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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?
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 (CID 22156545) is 1-N-phenyl-4-N-(5-phenyl-7-azabicyclo[4.1.0]hepta-1,3,5-trien-3-yl)benzene-1,4-diamine.
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?
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 is 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?
The InChIKey is OMBSPGCXFTUKQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3/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.
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?
1-N-phenyl-4-N-(5-phenyl-7-azabicyclo[4.1.0]hepta-1,3,5-trien-3-yl)benzene-1,4-diamine has a molecular weight of 349.44 g/mol, XLogP of 6.90, 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 is sourced from PubChem (CID 22156545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).