12,13-bis(4-nitrophenyl)-11,14-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5(16),6,8,10,12-heptaen-15-one

C26H14N4O5 — CID 53259508

IUPAC12,13-bis(4-nitrophenyl)-11,14-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5(16),6,8,10,12-heptaen-15-one
SMILESO=c1c2cccc3cccc(c32)c2nc(-c3ccc([N+](=O)[O-])cc3)c(-c3ccc([N+](=O)[O-])cc3)n12
InChIInChI=1S/C26H14N4O5/c31-26-21-6-2-4-15-3-1-5-20(22(15)21)25-27-23(16-7-11-18(12-8-16)29(32)33)24(28(25)26)17-9-13-19(14-10-17)30(34)35/h1-14H
InChIKeyRDEATUUFVCNLMK-UHFFFAOYSA-N
MW462.42 g/mol
LogP5.59
Rot. Bonds4

About 12,13-bis(4-nitrophenyl)-11,14-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5(16),6,8,10,12-heptaen-15-one

12,13-bis(4-nitrophenyl)-11,14-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5(16),6,8,10,12-heptaen-15-one (PubChem CID 53259508) has the molecular formula C26H14N4O5 and a molecular weight of 462.42 g/mol. Its IUPAC name is 12,13-bis(4-nitrophenyl)-11,14-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5(16),6,8,10,12-heptaen-15-one.

Molecular Properties

Compound Name12,13-bis(4-nitrophenyl)-11,14-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5(16),6,8,10,12-heptaen-15-one
PubChem CID53259508
Molecular FormulaC26H14N4O5
Molecular Weight462.42 g/mol
Exact Mass462.10
IUPAC Name12,13-bis(4-nitrophenyl)-11,14-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5(16),6,8,10,12-heptaen-15-one
SMILESO=c1c2cccc3cccc(c32)c2nc(-c3ccc([N+](=O)[O-])cc3)c(-c3ccc([N+](=O)[O-])cc3)n12
InChIInChI=1S/C26H14N4O5/c31-26-21-6-2-4-15-3-1-5-20(22(15)21)25-27-23(16-7-11-18(12-8-16)29(32)33)24(28(25)26)17-9-13-19(14-10-17)30(34)35/h1-14H
InChIKeyRDEATUUFVCNLMK-UHFFFAOYSA-N
XLogP5.59
TPSA120.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.42
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 12,13-bis(4-nitrophenyl)-11,14-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5(16),6,8,10,12-heptaen-15-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 12,13-bis(4-nitrophenyl)-11,14-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5(16),6,8,10,12-heptaen-15-one?
The IUPAC name of 12,13-bis(4-nitrophenyl)-11,14-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5(16),6,8,10,12-heptaen-15-one (CID 53259508) is 12,13-bis(4-nitrophenyl)-11,14-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5(16),6,8,10,12-heptaen-15-one.
What is the SMILES notation for 12,13-bis(4-nitrophenyl)-11,14-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5(16),6,8,10,12-heptaen-15-one?
The canonical SMILES for 12,13-bis(4-nitrophenyl)-11,14-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5(16),6,8,10,12-heptaen-15-one is O=c1c2cccc3cccc(c32)c2nc(-c3ccc([N+](=O)[O-])cc3)c(-c3ccc([N+](=O)[O-])cc3)n12.
What is the InChIKey of 12,13-bis(4-nitrophenyl)-11,14-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5(16),6,8,10,12-heptaen-15-one?
The InChIKey is RDEATUUFVCNLMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14N4O5/c31-26-21-6-2-4-15-3-1-5-20(22(15)21)25-27-23(16-7-11-18(12-8-16)29(32)33)24(28(25)26)17-9-13-19(14-10-17)30(34)35/h1-14H.
What are the key properties of 12,13-bis(4-nitrophenyl)-11,14-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5(16),6,8,10,12-heptaen-15-one?
12,13-bis(4-nitrophenyl)-11,14-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5(16),6,8,10,12-heptaen-15-one has a molecular weight of 462.42 g/mol, XLogP of 5.59, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12,13-bis(4-nitrophenyl)-11,14-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5(16),6,8,10,12-heptaen-15-one is sourced from PubChem (CID 53259508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).