5,5-bis[(4-methoxy-6-phenoxy-1,3,5-triazin-2-yl)amino]-2-(2-phenylethenyl)cyclohex-3-ene-1,1-disulfonic acid

C34H32N8O10S2 — CID 57349572

IUPAC5,5-bis[(4-methoxy-6-phenoxy-1,3,5-triazin-2-yl)amino]-2-(2-phenylethenyl)cyclohex-3-ene-1,1-disulfonic acid
SMILESCOc1nc(NC2(Nc3nc(OC)nc(Oc4ccccc4)n3)C=CC(C=Cc3ccccc3)C(S(=O)(=O)O)(S(=O)(=O)O)C2)nc(Oc2ccccc2)n1
InChIInChI=1S/C34H32N8O10S2/c1-49-29-35-27(37-31(39-29)51-25-14-8-4-9-15-25)41-33(42-28-36-30(50-2)40-32(38-28)52-26-16-10-5-11-17-26)21-20-24(19-18-23-12-6-3-7-13-23)34(22-33,53(43,44)45)54(46,47)48/h3-21,24H,22H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,35,37,39,41)(H,36,38,40,42)
InChIKeyNWBXBVVBKSHZQD-UHFFFAOYSA-N
MW776.81 g/mol
LogP4.64
Rot. Bonds14

About 5,5-bis[(4-methoxy-6-phenoxy-1,3,5-triazin-2-yl)amino]-2-(2-phenylethenyl)cyclohex-3-ene-1,1-disulfonic acid

5,5-bis[(4-methoxy-6-phenoxy-1,3,5-triazin-2-yl)amino]-2-(2-phenylethenyl)cyclohex-3-ene-1,1-disulfonic acid (PubChem CID 57349572) has the molecular formula C34H32N8O10S2 and a molecular weight of 776.81 g/mol. Its IUPAC name is 5,5-bis[(4-methoxy-6-phenoxy-1,3,5-triazin-2-yl)amino]-2-(2-phenylethenyl)cyclohex-3-ene-1,1-disulfonic acid.

Molecular Properties

Compound Name5,5-bis[(4-methoxy-6-phenoxy-1,3,5-triazin-2-yl)amino]-2-(2-phenylethenyl)cyclohex-3-ene-1,1-disulfonic acid
PubChem CID57349572
Molecular FormulaC34H32N8O10S2
Molecular Weight776.81 g/mol
Exact Mass776.17
IUPAC Name5,5-bis[(4-methoxy-6-phenoxy-1,3,5-triazin-2-yl)amino]-2-(2-phenylethenyl)cyclohex-3-ene-1,1-disulfonic acid
SMILESCOc1nc(NC2(Nc3nc(OC)nc(Oc4ccccc4)n3)C=CC(C=Cc3ccccc3)C(S(=O)(=O)O)(S(=O)(=O)O)C2)nc(Oc2ccccc2)n1
InChIInChI=1S/C34H32N8O10S2/c1-49-29-35-27(37-31(39-29)51-25-14-8-4-9-15-25)41-33(42-28-36-30(50-2)40-32(38-28)52-26-16-10-5-11-17-26)21-20-24(19-18-23-12-6-3-7-13-23)34(22-33,53(43,44)45)54(46,47)48/h3-21,24H,22H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,35,37,39,41)(H,36,38,40,42)
InChIKeyNWBXBVVBKSHZQD-UHFFFAOYSA-N
XLogP4.64
TPSA247.06 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.81
LogP ≤ 54.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,5-bis[(4-methoxy-6-phenoxy-1,3,5-triazin-2-yl)amino]-2-(2-phenylethenyl)cyclohex-3-ene-1,1-disulfonic acid?
The IUPAC name of 5,5-bis[(4-methoxy-6-phenoxy-1,3,5-triazin-2-yl)amino]-2-(2-phenylethenyl)cyclohex-3-ene-1,1-disulfonic acid (CID 57349572) is 5,5-bis[(4-methoxy-6-phenoxy-1,3,5-triazin-2-yl)amino]-2-(2-phenylethenyl)cyclohex-3-ene-1,1-disulfonic acid.
What is the SMILES notation for 5,5-bis[(4-methoxy-6-phenoxy-1,3,5-triazin-2-yl)amino]-2-(2-phenylethenyl)cyclohex-3-ene-1,1-disulfonic acid?
The canonical SMILES for 5,5-bis[(4-methoxy-6-phenoxy-1,3,5-triazin-2-yl)amino]-2-(2-phenylethenyl)cyclohex-3-ene-1,1-disulfonic acid is COc1nc(NC2(Nc3nc(OC)nc(Oc4ccccc4)n3)C=CC(C=Cc3ccccc3)C(S(=O)(=O)O)(S(=O)(=O)O)C2)nc(Oc2ccccc2)n1.
What is the InChIKey of 5,5-bis[(4-methoxy-6-phenoxy-1,3,5-triazin-2-yl)amino]-2-(2-phenylethenyl)cyclohex-3-ene-1,1-disulfonic acid?
The InChIKey is NWBXBVVBKSHZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N8O10S2/c1-49-29-35-27(37-31(39-29)51-25-14-8-4-9-15-25)41-33(42-28-36-30(50-2)40-32(38-28)52-26-16-10-5-11-17-26)21-20-24(19-18-23-12-6-3-7-13-23)34(22-33,53(43,44)45)54(46,47)48/h3-21,24H,22H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,35,37,39,41)(H,36,38,40,42).
What are the key properties of 5,5-bis[(4-methoxy-6-phenoxy-1,3,5-triazin-2-yl)amino]-2-(2-phenylethenyl)cyclohex-3-ene-1,1-disulfonic acid?
5,5-bis[(4-methoxy-6-phenoxy-1,3,5-triazin-2-yl)amino]-2-(2-phenylethenyl)cyclohex-3-ene-1,1-disulfonic acid has a molecular weight of 776.81 g/mol, XLogP of 4.64, 14 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-bis[(4-methoxy-6-phenoxy-1,3,5-triazin-2-yl)amino]-2-(2-phenylethenyl)cyclohex-3-ene-1,1-disulfonic acid is sourced from PubChem (CID 57349572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).