2-(4-tert-butylphenyl)-5-(4-nitrophenyl)-3H-benzo[i][1,3,4]benzotriazepine

C28H24N4O2 — CID 135408175

IUPAC2-(4-tert-butylphenyl)-5-(4-nitrophenyl)-3H-benzo[i][1,3,4]benzotriazepine
SMILESCC(C)(C)c1ccc(C2=Nc3c(ccc4ccccc34)C(c3ccc([N+](=O)[O-])cc3)=NN2)cc1
InChIInChI=1S/C28H24N4O2/c1-28(2,3)21-13-8-20(9-14-21)27-29-26-23-7-5-4-6-18(23)12-17-24(26)25(30-31-27)19-10-15-22(16-11-19)32(33)34/h4-17H,1-3H3,(H,29,31)
InChIKeyCCWCAPSBMAZHKI-UHFFFAOYSA-N
MW448.53 g/mol
LogP6.48
Rot. Bonds3

About 2-(4-tert-butylphenyl)-5-(4-nitrophenyl)-3H-benzo[i][1,3,4]benzotriazepine

2-(4-tert-butylphenyl)-5-(4-nitrophenyl)-3H-benzo[i][1,3,4]benzotriazepine (PubChem CID 135408175) has the molecular formula C28H24N4O2 and a molecular weight of 448.53 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-5-(4-nitrophenyl)-3H-benzo[i][1,3,4]benzotriazepine.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-5-(4-nitrophenyl)-3H-benzo[i][1,3,4]benzotriazepine
PubChem CID135408175
Molecular FormulaC28H24N4O2
Molecular Weight448.53 g/mol
Exact Mass448.19
IUPAC Name2-(4-tert-butylphenyl)-5-(4-nitrophenyl)-3H-benzo[i][1,3,4]benzotriazepine
SMILESCC(C)(C)c1ccc(C2=Nc3c(ccc4ccccc34)C(c3ccc([N+](=O)[O-])cc3)=NN2)cc1
InChIInChI=1S/C28H24N4O2/c1-28(2,3)21-13-8-20(9-14-21)27-29-26-23-7-5-4-6-18(23)12-17-24(26)25(30-31-27)19-10-15-22(16-11-19)32(33)34/h4-17H,1-3H3,(H,29,31)
InChIKeyCCWCAPSBMAZHKI-UHFFFAOYSA-N
XLogP6.48
TPSA79.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.53
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-5-(4-nitrophenyl)-3H-benzo[i][1,3,4]benzotriazepine?
The IUPAC name of 2-(4-tert-butylphenyl)-5-(4-nitrophenyl)-3H-benzo[i][1,3,4]benzotriazepine (CID 135408175) is 2-(4-tert-butylphenyl)-5-(4-nitrophenyl)-3H-benzo[i][1,3,4]benzotriazepine.
What is the SMILES notation for 2-(4-tert-butylphenyl)-5-(4-nitrophenyl)-3H-benzo[i][1,3,4]benzotriazepine?
The canonical SMILES for 2-(4-tert-butylphenyl)-5-(4-nitrophenyl)-3H-benzo[i][1,3,4]benzotriazepine is CC(C)(C)c1ccc(C2=Nc3c(ccc4ccccc34)C(c3ccc([N+](=O)[O-])cc3)=NN2)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-5-(4-nitrophenyl)-3H-benzo[i][1,3,4]benzotriazepine?
The InChIKey is CCWCAPSBMAZHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O2/c1-28(2,3)21-13-8-20(9-14-21)27-29-26-23-7-5-4-6-18(23)12-17-24(26)25(30-31-27)19-10-15-22(16-11-19)32(33)34/h4-17H,1-3H3,(H,29,31).
What are the key properties of 2-(4-tert-butylphenyl)-5-(4-nitrophenyl)-3H-benzo[i][1,3,4]benzotriazepine?
2-(4-tert-butylphenyl)-5-(4-nitrophenyl)-3H-benzo[i][1,3,4]benzotriazepine has a molecular weight of 448.53 g/mol, XLogP of 6.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-5-(4-nitrophenyl)-3H-benzo[i][1,3,4]benzotriazepine is sourced from PubChem (CID 135408175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).