disodium;4-phenyl-2-[4-[2-[4-(4-phenyltriazol-2-yl)benzene-6-id-1-yl]ethenyl]benzene-5-id-1-yl]triazole

C30H20N6Na2 — CID 87986152

IUPACdisodium;4-phenyl-2-[4-[2-[4-(4-phenyltriazol-2-yl)benzene-6-id-1-yl]ethenyl]benzene-5-id-1-yl]triazole
SMILES[Na+].[Na+].[c-]1cc(-n2ncc(-c3ccccc3)n2)ccc1C=Cc1[c-]cc(-n2ncc(-c3ccccc3)n2)cc1
InChIInChI=1S/C30H20N6.2Na/c1-3-7-25(8-4-1)29-21-31-35(33-29)27-17-13-23(14-18-27)11-12-24-15-19-28(20-16-24)36-32-22-30(34-36)26-9-5-2-6-10-26;;/h1-13,15,17-22H;;/q-2;2*+1
InChIKeyUBVFJIDPEAXAIK-UHFFFAOYSA-N
MW510.51 g/mol
LogP-0.04
Rot. Bonds6

About disodium;4-phenyl-2-[4-[2-[4-(4-phenyltriazol-2-yl)benzene-6-id-1-yl]ethenyl]benzene-5-id-1-yl]triazole

disodium;4-phenyl-2-[4-[2-[4-(4-phenyltriazol-2-yl)benzene-6-id-1-yl]ethenyl]benzene-5-id-1-yl]triazole (PubChem CID 87986152) has the molecular formula C30H20N6Na2 and a molecular weight of 510.51 g/mol. Its IUPAC name is disodium;4-phenyl-2-[4-[2-[4-(4-phenyltriazol-2-yl)benzene-6-id-1-yl]ethenyl]benzene-5-id-1-yl]triazole.

Molecular Properties

Compound Namedisodium;4-phenyl-2-[4-[2-[4-(4-phenyltriazol-2-yl)benzene-6-id-1-yl]ethenyl]benzene-5-id-1-yl]triazole
PubChem CID87986152
Molecular FormulaC30H20N6Na2
Molecular Weight510.51 g/mol
Exact Mass510.15
IUPAC Namedisodium;4-phenyl-2-[4-[2-[4-(4-phenyltriazol-2-yl)benzene-6-id-1-yl]ethenyl]benzene-5-id-1-yl]triazole
SMILES[Na+].[Na+].[c-]1cc(-n2ncc(-c3ccccc3)n2)ccc1C=Cc1[c-]cc(-n2ncc(-c3ccccc3)n2)cc1
InChIInChI=1S/C30H20N6.2Na/c1-3-7-25(8-4-1)29-21-31-35(33-29)27-17-13-23(14-18-27)11-12-24-15-19-28(20-16-24)36-32-22-30(34-36)26-9-5-2-6-10-26;;/h1-13,15,17-22H;;/q-2;2*+1
InChIKeyUBVFJIDPEAXAIK-UHFFFAOYSA-N
XLogP-0.04
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.51
LogP ≤ 5-0.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of disodium;4-phenyl-2-[4-[2-[4-(4-phenyltriazol-2-yl)benzene-6-id-1-yl]ethenyl]benzene-5-id-1-yl]triazole?
The IUPAC name of disodium;4-phenyl-2-[4-[2-[4-(4-phenyltriazol-2-yl)benzene-6-id-1-yl]ethenyl]benzene-5-id-1-yl]triazole (CID 87986152) is disodium;4-phenyl-2-[4-[2-[4-(4-phenyltriazol-2-yl)benzene-6-id-1-yl]ethenyl]benzene-5-id-1-yl]triazole.
What is the SMILES notation for disodium;4-phenyl-2-[4-[2-[4-(4-phenyltriazol-2-yl)benzene-6-id-1-yl]ethenyl]benzene-5-id-1-yl]triazole?
The canonical SMILES for disodium;4-phenyl-2-[4-[2-[4-(4-phenyltriazol-2-yl)benzene-6-id-1-yl]ethenyl]benzene-5-id-1-yl]triazole is [Na+].[Na+].[c-]1cc(-n2ncc(-c3ccccc3)n2)ccc1C=Cc1[c-]cc(-n2ncc(-c3ccccc3)n2)cc1.
What is the InChIKey of disodium;4-phenyl-2-[4-[2-[4-(4-phenyltriazol-2-yl)benzene-6-id-1-yl]ethenyl]benzene-5-id-1-yl]triazole?
The InChIKey is UBVFJIDPEAXAIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20N6.2Na/c1-3-7-25(8-4-1)29-21-31-35(33-29)27-17-13-23(14-18-27)11-12-24-15-19-28(20-16-24)36-32-22-30(34-36)26-9-5-2-6-10-26;;/h1-13,15,17-22H;;/q-2;2*+1.
What are the key properties of disodium;4-phenyl-2-[4-[2-[4-(4-phenyltriazol-2-yl)benzene-6-id-1-yl]ethenyl]benzene-5-id-1-yl]triazole?
disodium;4-phenyl-2-[4-[2-[4-(4-phenyltriazol-2-yl)benzene-6-id-1-yl]ethenyl]benzene-5-id-1-yl]triazole has a molecular weight of 510.51 g/mol, XLogP of -0.04, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;4-phenyl-2-[4-[2-[4-(4-phenyltriazol-2-yl)benzene-6-id-1-yl]ethenyl]benzene-5-id-1-yl]triazole is sourced from PubChem (CID 87986152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).