tetrasodium;2-N,4-N-bis[4-(2-phenylethenyl)benzene-5-id-1-yl]-1,3,5-triazine-2,4-diamine

C31H21N5Na4 — CID 58743542

IUPACtetrasodium;2-N,4-N-bis[4-(2-phenylethenyl)benzene-5-id-1-yl]-1,3,5-triazine-2,4-diamine
SMILES[Na+].[Na+].[Na+].[Na+].[c-]1ccccc1C=Cc1[c-]cc(Nc2ncnc(Nc3c[c-]c(C=Cc4[c-]cccc4)cc3)n2)cc1
InChIInChI=1S/C31H21N5.4Na/c1-3-7-24(8-4-1)11-13-26-15-19-28(20-16-26)34-30-32-23-33-31(36-30)35-29-21-17-27(18-22-29)14-12-25-9-5-2-6-10-25;;;;/h1-7,9,11-15,17,19-23H,(H2,32,33,34,35,36);;;;/q-4;4*+1
InChIKeyOMSDCNREYZVVIE-UHFFFAOYSA-N
MW555.50 g/mol
LogP-5.08
Rot. Bonds8

About tetrasodium;2-N,4-N-bis[4-(2-phenylethenyl)benzene-5-id-1-yl]-1,3,5-triazine-2,4-diamine

tetrasodium;2-N,4-N-bis[4-(2-phenylethenyl)benzene-5-id-1-yl]-1,3,5-triazine-2,4-diamine (PubChem CID 58743542) has the molecular formula C31H21N5Na4 and a molecular weight of 555.50 g/mol. Its IUPAC name is tetrasodium;2-N,4-N-bis[4-(2-phenylethenyl)benzene-5-id-1-yl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Nametetrasodium;2-N,4-N-bis[4-(2-phenylethenyl)benzene-5-id-1-yl]-1,3,5-triazine-2,4-diamine
PubChem CID58743542
Molecular FormulaC31H21N5Na4
Molecular Weight555.50 g/mol
Exact Mass555.14
IUPAC Nametetrasodium;2-N,4-N-bis[4-(2-phenylethenyl)benzene-5-id-1-yl]-1,3,5-triazine-2,4-diamine
SMILES[Na+].[Na+].[Na+].[Na+].[c-]1ccccc1C=Cc1[c-]cc(Nc2ncnc(Nc3c[c-]c(C=Cc4[c-]cccc4)cc3)n2)cc1
InChIInChI=1S/C31H21N5.4Na/c1-3-7-24(8-4-1)11-13-26-15-19-28(20-16-26)34-30-32-23-33-31(36-30)35-29-21-17-27(18-22-29)14-12-25-9-5-2-6-10-25;;;;/h1-7,9,11-15,17,19-23H,(H2,32,33,34,35,36);;;;/q-4;4*+1
InChIKeyOMSDCNREYZVVIE-UHFFFAOYSA-N
XLogP-5.08
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.50
LogP ≤ 5-5.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 tetrasodium;2-N,4-N-bis[4-(2-phenylethenyl)benzene-5-id-1-yl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of tetrasodium;2-N,4-N-bis[4-(2-phenylethenyl)benzene-5-id-1-yl]-1,3,5-triazine-2,4-diamine (CID 58743542) is tetrasodium;2-N,4-N-bis[4-(2-phenylethenyl)benzene-5-id-1-yl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for tetrasodium;2-N,4-N-bis[4-(2-phenylethenyl)benzene-5-id-1-yl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for tetrasodium;2-N,4-N-bis[4-(2-phenylethenyl)benzene-5-id-1-yl]-1,3,5-triazine-2,4-diamine is [Na+].[Na+].[Na+].[Na+].[c-]1ccccc1C=Cc1[c-]cc(Nc2ncnc(Nc3c[c-]c(C=Cc4[c-]cccc4)cc3)n2)cc1.
What is the InChIKey of tetrasodium;2-N,4-N-bis[4-(2-phenylethenyl)benzene-5-id-1-yl]-1,3,5-triazine-2,4-diamine?
The InChIKey is OMSDCNREYZVVIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21N5.4Na/c1-3-7-24(8-4-1)11-13-26-15-19-28(20-16-26)34-30-32-23-33-31(36-30)35-29-21-17-27(18-22-29)14-12-25-9-5-2-6-10-25;;;;/h1-7,9,11-15,17,19-23H,(H2,32,33,34,35,36);;;;/q-4;4*+1.
What are the key properties of tetrasodium;2-N,4-N-bis[4-(2-phenylethenyl)benzene-5-id-1-yl]-1,3,5-triazine-2,4-diamine?
tetrasodium;2-N,4-N-bis[4-(2-phenylethenyl)benzene-5-id-1-yl]-1,3,5-triazine-2,4-diamine has a molecular weight of 555.50 g/mol, XLogP of -5.08, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;2-N,4-N-bis[4-(2-phenylethenyl)benzene-5-id-1-yl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 58743542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).