sodium;4-(4-bromophenyl)-2,6-bis[6-(2H-tetrazol-5-yl)-2-pyridinyl]pyridine;6-[4-(4-bromophenyl)-6-(6-cyano-2-pyridinyl)-2-pyridinyl]pyridine-2-carbonitrile;azide

C46H26Br2N19Na — CID 161305032

IUPACsodium;4-(4-bromophenyl)-2,6-bis[6-(2H-tetrazol-5-yl)-2-pyridinyl]pyridine;6-[4-(4-bromophenyl)-6-(6-cyano-2-pyridinyl)-2-pyridinyl]pyridine-2-carbonitrile;azide
SMILESBrc1ccc(-c2cc(-c3cccc(-c4nn[nH]n4)n3)nc(-c3cccc(-c4nn[nH]n4)n3)c2)cc1.N#Cc1cccc(-c2cc(-c3ccc(Br)cc3)cc(-c3cccc(C#N)n3)n2)n1.[N-]=[N+]=[N-].[Na+]
InChIInChI=1S/C23H14BrN11.C23H12BrN5.N3.Na/c24-15-9-7-13(8-10-15)14-11-20(16-3-1-5-18(25-16)22-28-32-33-29-22)27-21(12-14)17-4-2-6-19(26-17)23-30-34-35-31-23;24-17-9-7-15(8-10-17)16-11-22(20-5-1-3-18(13-25)27-20)29-23(12-16)21-6-2-4-19(14-26)28-21;1-3-2;/h1-12H,(H,28,29,32,33)(H,30,31,34,35);1-12H;;/q;;-1;+1
InChIKeyULNSKUWOQRXBJX-UHFFFAOYSA-N
MW1027.64 g/mol
LogP7.24
Rot. Bonds8

About sodium;4-(4-bromophenyl)-2,6-bis[6-(2H-tetrazol-5-yl)-2-pyridinyl]pyridine;6-[4-(4-bromophenyl)-6-(6-cyano-2-pyridinyl)-2-pyridinyl]pyridine-2-carbonitrile;azide

sodium;4-(4-bromophenyl)-2,6-bis[6-(2H-tetrazol-5-yl)-2-pyridinyl]pyridine;6-[4-(4-bromophenyl)-6-(6-cyano-2-pyridinyl)-2-pyridinyl]pyridine-2-carbonitrile;azide (PubChem CID 161305032) has the molecular formula C46H26Br2N19Na and a molecular weight of 1027.64 g/mol. Its IUPAC name is sodium;4-(4-bromophenyl)-2,6-bis[6-(2H-tetrazol-5-yl)-2-pyridinyl]pyridine;6-[4-(4-bromophenyl)-6-(6-cyano-2-pyridinyl)-2-pyridinyl]pyridine-2-carbonitrile;azide.

Molecular Properties

Compound Namesodium;4-(4-bromophenyl)-2,6-bis[6-(2H-tetrazol-5-yl)-2-pyridinyl]pyridine;6-[4-(4-bromophenyl)-6-(6-cyano-2-pyridinyl)-2-pyridinyl]pyridine-2-carbonitrile;azide
PubChem CID161305032
Molecular FormulaC46H26Br2N19Na
Molecular Weight1027.64 g/mol
Exact Mass1025.09
IUPAC Namesodium;4-(4-bromophenyl)-2,6-bis[6-(2H-tetrazol-5-yl)-2-pyridinyl]pyridine;6-[4-(4-bromophenyl)-6-(6-cyano-2-pyridinyl)-2-pyridinyl]pyridine-2-carbonitrile;azide
SMILESBrc1ccc(-c2cc(-c3cccc(-c4nn[nH]n4)n3)nc(-c3cccc(-c4nn[nH]n4)n3)c2)cc1.N#Cc1cccc(-c2cc(-c3ccc(Br)cc3)cc(-c3cccc(C#N)n3)n2)n1.[N-]=[N+]=[N-].[Na+]
InChIInChI=1S/C23H14BrN11.C23H12BrN5.N3.Na/c24-15-9-7-13(8-10-15)14-11-20(16-3-1-5-18(25-16)22-28-32-33-29-22)27-21(12-14)17-4-2-6-19(26-17)23-30-34-35-31-23;24-17-9-7-15(8-10-17)16-11-22(20-5-1-3-18(13-25)27-20)29-23(12-16)21-6-2-4-19(14-26)28-21;1-3-2;/h1-12H,(H,28,29,32,33)(H,30,31,34,35);1-12H;;/q;;-1;+1
InChIKeyULNSKUWOQRXBJX-UHFFFAOYSA-N
XLogP7.24
TPSA292.54 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001027.64
LogP ≤ 57.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze sodium;4-(4-bromophenyl)-2,6-bis[6-(2H-tetrazol-5-yl)-2-pyridinyl]pyridine;6-[4-(4-bromophenyl)-6-(6-cyano-2-pyridinyl)-2-pyridinyl]pyridine-2-carbonitrile;azide with MolForge

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Launch Full Analysis

Related Compounds

4-(4-bromophenyl)-2,6-bis[6-(2H-tetrazol-5-yl)-2-pyridinyl]pyridine
CID 58260766
sodium;2,6-bis[6-(2H-tetrazol-5-yl)-2-pyridinyl]pyridine;6-[6-(6-cyano-2-pyridinyl)-2-pyridinyl]pyridine-2-carbonitrile;azide
CID 160674105

Frequently Asked Questions

What is the IUPAC name of sodium;4-(4-bromophenyl)-2,6-bis[6-(2H-tetrazol-5-yl)-2-pyridinyl]pyridine;6-[4-(4-bromophenyl)-6-(6-cyano-2-pyridinyl)-2-pyridinyl]pyridine-2-carbonitrile;azide?
The IUPAC name of sodium;4-(4-bromophenyl)-2,6-bis[6-(2H-tetrazol-5-yl)-2-pyridinyl]pyridine;6-[4-(4-bromophenyl)-6-(6-cyano-2-pyridinyl)-2-pyridinyl]pyridine-2-carbonitrile;azide (CID 161305032) is sodium;4-(4-bromophenyl)-2,6-bis[6-(2H-tetrazol-5-yl)-2-pyridinyl]pyridine;6-[4-(4-bromophenyl)-6-(6-cyano-2-pyridinyl)-2-pyridinyl]pyridine-2-carbonitrile;azide.
What is the SMILES notation for sodium;4-(4-bromophenyl)-2,6-bis[6-(2H-tetrazol-5-yl)-2-pyridinyl]pyridine;6-[4-(4-bromophenyl)-6-(6-cyano-2-pyridinyl)-2-pyridinyl]pyridine-2-carbonitrile;azide?
The canonical SMILES for sodium;4-(4-bromophenyl)-2,6-bis[6-(2H-tetrazol-5-yl)-2-pyridinyl]pyridine;6-[4-(4-bromophenyl)-6-(6-cyano-2-pyridinyl)-2-pyridinyl]pyridine-2-carbonitrile;azide is Brc1ccc(-c2cc(-c3cccc(-c4nn[nH]n4)n3)nc(-c3cccc(-c4nn[nH]n4)n3)c2)cc1.N#Cc1cccc(-c2cc(-c3ccc(Br)cc3)cc(-c3cccc(C#N)n3)n2)n1.[N-]=[N+]=[N-].[Na+].
What is the InChIKey of sodium;4-(4-bromophenyl)-2,6-bis[6-(2H-tetrazol-5-yl)-2-pyridinyl]pyridine;6-[4-(4-bromophenyl)-6-(6-cyano-2-pyridinyl)-2-pyridinyl]pyridine-2-carbonitrile;azide?
The InChIKey is ULNSKUWOQRXBJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14BrN11.C23H12BrN5.N3.Na/c24-15-9-7-13(8-10-15)14-11-20(16-3-1-5-18(25-16)22-28-32-33-29-22)27-21(12-14)17-4-2-6-19(26-17)23-30-34-35-31-23;24-17-9-7-15(8-10-17)16-11-22(20-5-1-3-18(13-25)27-20)29-23(12-16)21-6-2-4-19(14-26)28-21;1-3-2;/h1-12H,(H,28,29,32,33)(H,30,31,34,35);1-12H;;/q;;-1;+1.
What are the key properties of sodium;4-(4-bromophenyl)-2,6-bis[6-(2H-tetrazol-5-yl)-2-pyridinyl]pyridine;6-[4-(4-bromophenyl)-6-(6-cyano-2-pyridinyl)-2-pyridinyl]pyridine-2-carbonitrile;azide?
sodium;4-(4-bromophenyl)-2,6-bis[6-(2H-tetrazol-5-yl)-2-pyridinyl]pyridine;6-[4-(4-bromophenyl)-6-(6-cyano-2-pyridinyl)-2-pyridinyl]pyridine-2-carbonitrile;azide has a molecular weight of 1027.64 g/mol, XLogP of 7.24, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;4-(4-bromophenyl)-2,6-bis[6-(2H-tetrazol-5-yl)-2-pyridinyl]pyridine;6-[4-(4-bromophenyl)-6-(6-cyano-2-pyridinyl)-2-pyridinyl]pyridine-2-carbonitrile;azide is sourced from PubChem (CID 161305032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).