C.I. Fluorescent Brightener 85

C36H36N12NaO8S2 — CID 166600387

IUPAC—
SMILESO=S(=O)(O)c1cc(Nc2nc(NCCO)nc(Nc3ccccc3)n2)ccc1/C=C/c1ccc(Nc2nc(NCCO)nc(Nc3ccccc3)n2)cc1S(=O)(=O)O.[Na]
InChIInChI=1S/C36H36N12O8S2.Na/c49-19-17-37-31-43-33(39-25-7-3-1-4-8-25)47-35(45-31)41-27-15-13-23(29(21-27)57(51,52)53)11-12-24-14-16-28(22-30(24)58(54,55)56)42-36-46-32(38-18-20-50)44-34(48-36)40-26-9-5-2-6-10-26;/h1-16,21-22,49-50H,17-20H2,(H,51,52,53)(H,54,55,56)(H3,37,39,41,43,45,47)(H3,38,40,42,44,46,48);/b12-11+;
InChIKeyJOUITNXNXWKSLP-CALJPSDSSA-N
MW851.88 g/mol
LogP4.12
Rot. Bonds18

About C.I. Fluorescent Brightener 85

C.I. Fluorescent Brightener 85 (PubChem CID 166600387) has the molecular formula C36H36N12NaO8S2 and a molecular weight of 851.88 g/mol.

Molecular Properties

Compound NameC.I. Fluorescent Brightener 85
PubChem CID166600387
Molecular FormulaC36H36N12NaO8S2
Molecular Weight851.88 g/mol
Exact Mass851.21
IUPAC Name—
SMILESO=S(=O)(O)c1cc(Nc2nc(NCCO)nc(Nc3ccccc3)n2)ccc1/C=C/c1ccc(Nc2nc(NCCO)nc(Nc3ccccc3)n2)cc1S(=O)(=O)O.[Na]
InChIInChI=1S/C36H36N12O8S2.Na/c49-19-17-37-31-43-33(39-25-7-3-1-4-8-25)47-35(45-31)41-27-15-13-23(29(21-27)57(51,52)53)11-12-24-14-16-28(22-30(24)58(54,55)56)42-36-46-32(38-18-20-50)44-34(48-36)40-26-9-5-2-6-10-26;/h1-16,21-22,49-50H,17-20H2,(H,51,52,53)(H,54,55,56)(H3,37,39,41,43,45,47)(H3,38,40,42,44,46,48);/b12-11+;
InChIKeyJOUITNXNXWKSLP-CALJPSDSSA-N
XLogP4.12
TPSA298.72 Ų
H-Bond Donors10
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500851.88
LogP ≤ 54.12
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

5-[[4-(2-hydroxyethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(2-hydroxyethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 6441425
5-[[4-anilino-6-[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 88909001
5-[[4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 6108780
5-[[4-(4-sulfoanilino)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[2-sulfo-4-[[4-(4-sulfoanilino)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]phenyl]ethenyl]benzenesulfonic acid
CID 89391175
5-[[4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid;methane
CID 161406259
5-[[4,6-bis(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4,6-bis(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 118923030
5-[[4-(2-aminoethylamino)-6-anilino-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-(2-benzamidoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 134502110
bis(2-aminoethanol);5-[[4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 6441426
CID 173063141
CID 173063141
sodium;5-[(4-anilino-6-methoxy-1,3,5-triazin-2-yl)amino]-2-[2-[4-[(4-anilino-6-methoxy-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid;hydride
CID 173450709
5-[(4,6-diphenoxy-1,3,5-triazin-2-yl)amino]-2-[2-[4-[(4,6-diphenoxy-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 72730170
5-[[4-anilino-6-(2-hydroxypropoxy)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-(2-hydroxypropoxy)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 6437287

Frequently Asked Questions

What is the IUPAC name of C.I. Fluorescent Brightener 85?
The IUPAC name of C.I. Fluorescent Brightener 85 (CID 166600387) is not available.
What is the SMILES notation for C.I. Fluorescent Brightener 85?
The canonical SMILES for C.I. Fluorescent Brightener 85 is O=S(=O)(O)c1cc(Nc2nc(NCCO)nc(Nc3ccccc3)n2)ccc1/C=C/c1ccc(Nc2nc(NCCO)nc(Nc3ccccc3)n2)cc1S(=O)(=O)O.[Na].
What is the InChIKey of C.I. Fluorescent Brightener 85?
The InChIKey is JOUITNXNXWKSLP-CALJPSDSSA-N. The full InChI is InChI=1S/C36H36N12O8S2.Na/c49-19-17-37-31-43-33(39-25-7-3-1-4-8-25)47-35(45-31)41-27-15-13-23(29(21-27)57(51,52)53)11-12-24-14-16-28(22-30(24)58(54,55)56)42-36-46-32(38-18-20-50)44-34(48-36)40-26-9-5-2-6-10-26;/h1-16,21-22,49-50H,17-20H2,(H,51,52,53)(H,54,55,56)(H3,37,39,41,43,45,47)(H3,38,40,42,44,46,48);/b12-11+;.
What are the key properties of C.I. Fluorescent Brightener 85?
C.I. Fluorescent Brightener 85 has a molecular weight of 851.88 g/mol, XLogP of 4.12, 18 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for C.I. Fluorescent Brightener 85 is sourced from PubChem (CID 166600387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).