1,3-bis(4-nitrophenyl)-5-phenyl-1,3,4-benzotriazepin-2-one

C26H17N5O5 — CID 135033231

IUPAC1,3-bis(4-nitrophenyl)-5-phenyl-1,3,4-benzotriazepin-2-one
SMILESO=C1N(c2ccc([N+](=O)[O-])cc2)N=C(c2ccccc2)c2ccccc2N1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H17N5O5/c32-26-28(19-10-14-21(15-11-19)30(33)34)24-9-5-4-8-23(24)25(18-6-2-1-3-7-18)27-29(26)20-12-16-22(17-13-20)31(35)36/h1-17H
InChIKeyPTZYPWFWPIWIHT-UHFFFAOYSA-N
MW479.45 g/mol
LogP6.03
Rot. Bonds5

About 1,3-bis(4-nitrophenyl)-5-phenyl-1,3,4-benzotriazepin-2-one

1,3-bis(4-nitrophenyl)-5-phenyl-1,3,4-benzotriazepin-2-one (PubChem CID 135033231) has the molecular formula C26H17N5O5 and a molecular weight of 479.45 g/mol. Its IUPAC name is 1,3-bis(4-nitrophenyl)-5-phenyl-1,3,4-benzotriazepin-2-one.

Molecular Properties

Compound Name1,3-bis(4-nitrophenyl)-5-phenyl-1,3,4-benzotriazepin-2-one
PubChem CID135033231
Molecular FormulaC26H17N5O5
Molecular Weight479.45 g/mol
Exact Mass479.12
IUPAC Name1,3-bis(4-nitrophenyl)-5-phenyl-1,3,4-benzotriazepin-2-one
SMILESO=C1N(c2ccc([N+](=O)[O-])cc2)N=C(c2ccccc2)c2ccccc2N1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H17N5O5/c32-26-28(19-10-14-21(15-11-19)30(33)34)24-9-5-4-8-23(24)25(18-6-2-1-3-7-18)27-29(26)20-12-16-22(17-13-20)31(35)36/h1-17H
InChIKeyPTZYPWFWPIWIHT-UHFFFAOYSA-N
XLogP6.03
TPSA122.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.45
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

3-cyclodecyl-5-methyl-1-(4-nitrophenyl)-1,3,4-benzotriazepin-2-one
CID 69406570
4-[(4-chlorophenyl)methylidene]-2-(4-nitrophenyl)-5-phenylpyrazol-3-one
CID 3796271
(3E)-3-[(4-nitrophenyl)methylidene]-1-phenylindol-2-one
CID 126204727
(4E)-4-[(4-methoxyphenyl)methylidene]-2-(4-nitrophenyl)-5-phenylpyrazol-3-one
CID 5344111
(4E)-4-[(2-methoxyphenyl)methylidene]-2-(4-nitrophenyl)-5-phenylpyrazol-3-one
CID 91823817
10-(4-nitrophenyl)spiro[acridine-9,9'-fluorene]
CID 143268859
10-(4-nitrophenyl)-9H-acridine
CID 12969132
(4E)-2-(4-nitrophenyl)-5-phenyl-4-[(2-phenylmethoxyphenyl)methylidene]pyrazol-3-one
CID 96881667
5-(4-methoxyphenyl)-2-(4-nitrophenyl)pyrazole-3,4-dione
CID 15351216
3-(4-nitrophenyl)-5-phenyldithiadiazole 2-oxide
CID 142771216
[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-(4-nitrophenyl)carbamic acid
CID 18649315
(4Z)-5-(4-methoxyphenyl)-4-[(4-nitrophenyl)methylidene]-2-phenylpyrazol-3-one
CID 21233869

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(4-nitrophenyl)-5-phenyl-1,3,4-benzotriazepin-2-one?
The IUPAC name of 1,3-bis(4-nitrophenyl)-5-phenyl-1,3,4-benzotriazepin-2-one (CID 135033231) is 1,3-bis(4-nitrophenyl)-5-phenyl-1,3,4-benzotriazepin-2-one.
What is the SMILES notation for 1,3-bis(4-nitrophenyl)-5-phenyl-1,3,4-benzotriazepin-2-one?
The canonical SMILES for 1,3-bis(4-nitrophenyl)-5-phenyl-1,3,4-benzotriazepin-2-one is O=C1N(c2ccc([N+](=O)[O-])cc2)N=C(c2ccccc2)c2ccccc2N1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1,3-bis(4-nitrophenyl)-5-phenyl-1,3,4-benzotriazepin-2-one?
The InChIKey is PTZYPWFWPIWIHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17N5O5/c32-26-28(19-10-14-21(15-11-19)30(33)34)24-9-5-4-8-23(24)25(18-6-2-1-3-7-18)27-29(26)20-12-16-22(17-13-20)31(35)36/h1-17H.
What are the key properties of 1,3-bis(4-nitrophenyl)-5-phenyl-1,3,4-benzotriazepin-2-one?
1,3-bis(4-nitrophenyl)-5-phenyl-1,3,4-benzotriazepin-2-one has a molecular weight of 479.45 g/mol, XLogP of 6.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(4-nitrophenyl)-5-phenyl-1,3,4-benzotriazepin-2-one is sourced from PubChem (CID 135033231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).