2-(2-nitrophenyl)-11-phenylbenzo[b][1]benzazepine

C26H18N2O2 — CID 118362648

IUPAC2-(2-nitrophenyl)-11-phenylbenzo[b][1]benzazepine
SMILESO=[N+]([O-])c1ccccc1-c1ccc2c(c1)N(c1ccccc1)c1ccccc1C=C2
InChIInChI=1S/C26H18N2O2/c29-28(30)25-13-7-5-11-23(25)21-17-16-20-15-14-19-8-4-6-12-24(19)27(26(20)18-21)22-9-2-1-3-10-22/h1-18H
InChIKeySIWRSTJCEMMYNH-UHFFFAOYSA-N
MW390.44 g/mol
LogP7.22
Rot. Bonds3

About 2-(2-nitrophenyl)-11-phenylbenzo[b][1]benzazepine

2-(2-nitrophenyl)-11-phenylbenzo[b][1]benzazepine (PubChem CID 118362648) has the molecular formula C26H18N2O2 and a molecular weight of 390.44 g/mol. Its IUPAC name is 2-(2-nitrophenyl)-11-phenylbenzo[b][1]benzazepine.

Molecular Properties

Compound Name2-(2-nitrophenyl)-11-phenylbenzo[b][1]benzazepine
PubChem CID118362648
Molecular FormulaC26H18N2O2
Molecular Weight390.44 g/mol
Exact Mass390.14
IUPAC Name2-(2-nitrophenyl)-11-phenylbenzo[b][1]benzazepine
SMILESO=[N+]([O-])c1ccccc1-c1ccc2c(c1)N(c1ccccc1)c1ccccc1C=C2
InChIInChI=1S/C26H18N2O2/c29-28(30)25-13-7-5-11-23(25)21-17-16-20-15-14-19-8-4-6-12-24(19)27(26(20)18-21)22-9-2-1-3-10-22/h1-18H
InChIKeySIWRSTJCEMMYNH-UHFFFAOYSA-N
XLogP7.22
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.44
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-nitrophenyl)-11-phenylbenzo[b][1]benzazepine?
The IUPAC name of 2-(2-nitrophenyl)-11-phenylbenzo[b][1]benzazepine (CID 118362648) is 2-(2-nitrophenyl)-11-phenylbenzo[b][1]benzazepine.
What is the SMILES notation for 2-(2-nitrophenyl)-11-phenylbenzo[b][1]benzazepine?
The canonical SMILES for 2-(2-nitrophenyl)-11-phenylbenzo[b][1]benzazepine is O=[N+]([O-])c1ccccc1-c1ccc2c(c1)N(c1ccccc1)c1ccccc1C=C2.
What is the InChIKey of 2-(2-nitrophenyl)-11-phenylbenzo[b][1]benzazepine?
The InChIKey is SIWRSTJCEMMYNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N2O2/c29-28(30)25-13-7-5-11-23(25)21-17-16-20-15-14-19-8-4-6-12-24(19)27(26(20)18-21)22-9-2-1-3-10-22/h1-18H.
What are the key properties of 2-(2-nitrophenyl)-11-phenylbenzo[b][1]benzazepine?
2-(2-nitrophenyl)-11-phenylbenzo[b][1]benzazepine has a molecular weight of 390.44 g/mol, XLogP of 7.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitrophenyl)-11-phenylbenzo[b][1]benzazepine is sourced from PubChem (CID 118362648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).