(4-nitrophenyl)-[4-[4-[4-[(4-nitrophenyl)diazenyl]phenyl]-3,6-diphenyl-1,2,4,5-tetrazin-1-yl]phenyl]diazene

C38H26N10O4 — CID 2783537

IUPAC(4-nitrophenyl)-[4-[4-[4-[(4-nitrophenyl)diazenyl]phenyl]-3,6-diphenyl-1,2,4,5-tetrazin-1-yl]phenyl]diazene
SMILESO=[N+]([O-])c1ccc(/N=N/c2ccc(N3N=C(c4ccccc4)N(c4ccc(/N=N/c5ccc([N+](=O)[O-])cc5)cc4)N=C3c3ccccc3)cc2)cc1
InChIInChI=1S/C38H26N10O4/c49-47(50)35-23-15-31(16-24-35)41-39-29-11-19-33(20-12-29)45-37(27-7-3-1-4-8-27)43-46(38(44-45)28-9-5-2-6-10-28)34-21-13-30(14-22-34)40-42-32-17-25-36(26-18-32)48(51)52/h1-26H/b41-39+,42-40+
InChIKeyASPYOIRAFRTNCF-LMXNTIJMSA-N
MW686.69 g/mol
LogP10.38
Rot. Bonds10

About (4-nitrophenyl)-[4-[4-[4-[(4-nitrophenyl)diazenyl]phenyl]-3,6-diphenyl-1,2,4,5-tetrazin-1-yl]phenyl]diazene

(4-nitrophenyl)-[4-[4-[4-[(4-nitrophenyl)diazenyl]phenyl]-3,6-diphenyl-1,2,4,5-tetrazin-1-yl]phenyl]diazene (PubChem CID 2783537) has the molecular formula C38H26N10O4 and a molecular weight of 686.69 g/mol. Its IUPAC name is (4-nitrophenyl)-[4-[4-[4-[(4-nitrophenyl)diazenyl]phenyl]-3,6-diphenyl-1,2,4,5-tetrazin-1-yl]phenyl]diazene.

Molecular Properties

Compound Name(4-nitrophenyl)-[4-[4-[4-[(4-nitrophenyl)diazenyl]phenyl]-3,6-diphenyl-1,2,4,5-tetrazin-1-yl]phenyl]diazene
PubChem CID2783537
Molecular FormulaC38H26N10O4
Molecular Weight686.69 g/mol
Exact Mass686.21
IUPAC Name(4-nitrophenyl)-[4-[4-[4-[(4-nitrophenyl)diazenyl]phenyl]-3,6-diphenyl-1,2,4,5-tetrazin-1-yl]phenyl]diazene
SMILESO=[N+]([O-])c1ccc(/N=N/c2ccc(N3N=C(c4ccccc4)N(c4ccc(/N=N/c5ccc([N+](=O)[O-])cc5)cc4)N=C3c3ccccc3)cc2)cc1
InChIInChI=1S/C38H26N10O4/c49-47(50)35-23-15-31(16-24-35)41-39-29-11-19-33(20-12-29)45-37(27-7-3-1-4-8-27)43-46(38(44-45)28-9-5-2-6-10-28)34-21-13-30(14-22-34)40-42-32-17-25-36(26-18-32)48(51)52/h1-26H/b41-39+,42-40+
InChIKeyASPYOIRAFRTNCF-LMXNTIJMSA-N
XLogP10.38
TPSA166.92 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500686.69
LogP ≤ 510.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'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 (4-nitrophenyl)-[4-[4-[4-[(4-nitrophenyl)diazenyl]phenyl]-3,6-diphenyl-1,2,4,5-tetrazin-1-yl]phenyl]diazene?
The IUPAC name of (4-nitrophenyl)-[4-[4-[4-[(4-nitrophenyl)diazenyl]phenyl]-3,6-diphenyl-1,2,4,5-tetrazin-1-yl]phenyl]diazene (CID 2783537) is (4-nitrophenyl)-[4-[4-[4-[(4-nitrophenyl)diazenyl]phenyl]-3,6-diphenyl-1,2,4,5-tetrazin-1-yl]phenyl]diazene.
What is the SMILES notation for (4-nitrophenyl)-[4-[4-[4-[(4-nitrophenyl)diazenyl]phenyl]-3,6-diphenyl-1,2,4,5-tetrazin-1-yl]phenyl]diazene?
The canonical SMILES for (4-nitrophenyl)-[4-[4-[4-[(4-nitrophenyl)diazenyl]phenyl]-3,6-diphenyl-1,2,4,5-tetrazin-1-yl]phenyl]diazene is O=[N+]([O-])c1ccc(/N=N/c2ccc(N3N=C(c4ccccc4)N(c4ccc(/N=N/c5ccc([N+](=O)[O-])cc5)cc4)N=C3c3ccccc3)cc2)cc1.
What is the InChIKey of (4-nitrophenyl)-[4-[4-[4-[(4-nitrophenyl)diazenyl]phenyl]-3,6-diphenyl-1,2,4,5-tetrazin-1-yl]phenyl]diazene?
The InChIKey is ASPYOIRAFRTNCF-LMXNTIJMSA-N. The full InChI is InChI=1S/C38H26N10O4/c49-47(50)35-23-15-31(16-24-35)41-39-29-11-19-33(20-12-29)45-37(27-7-3-1-4-8-27)43-46(38(44-45)28-9-5-2-6-10-28)34-21-13-30(14-22-34)40-42-32-17-25-36(26-18-32)48(51)52/h1-26H/b41-39+,42-40+.
What are the key properties of (4-nitrophenyl)-[4-[4-[4-[(4-nitrophenyl)diazenyl]phenyl]-3,6-diphenyl-1,2,4,5-tetrazin-1-yl]phenyl]diazene?
(4-nitrophenyl)-[4-[4-[4-[(4-nitrophenyl)diazenyl]phenyl]-3,6-diphenyl-1,2,4,5-tetrazin-1-yl]phenyl]diazene has a molecular weight of 686.69 g/mol, XLogP of 10.38, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)-[4-[4-[4-[(4-nitrophenyl)diazenyl]phenyl]-3,6-diphenyl-1,2,4,5-tetrazin-1-yl]phenyl]diazene is sourced from PubChem (CID 2783537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).