CID 59985975

C34H28B2N8O6S2 — CID 59985975

IUPAC—
SMILESCc1nc([B]c2ccccc2)nc(Nc2ccc(/C=C/c3ccc(Nc4nc(C)nc([B]c5ccccc5)n4)cc3S(=O)(=O)O)c(SOOO)c2)n1
InChIInChI=1S/C34H28B2N8O6S2/c1-21-37-31(35-25-9-5-3-6-10-25)43-33(39-21)41-27-17-15-23(29(19-27)51-50-49-45)13-14-24-16-18-28(20-30(24)52(46,47)48)42-34-40-22(2)38-32(44-34)36-26-11-7-4-8-12-26/h3-20,45H,1-2H3,(H,46,47,48)(H,37,39,41,43)(H,38,40,42,44)/b14-13+
InChIKeyBBLISQMXSJALDP-BUHFOSPRSA-N
MW730.41 g/mol
LogP3.32
Rot. Bonds14

About CID 59985975

CID 59985975 (PubChem CID 59985975) has the molecular formula C34H28B2N8O6S2 and a molecular weight of 730.41 g/mol.

Molecular Properties

Compound NameCID 59985975
PubChem CID59985975
Molecular FormulaC34H28B2N8O6S2
Molecular Weight730.41 g/mol
Exact Mass730.18
IUPAC Name—
SMILESCc1nc([B]c2ccccc2)nc(Nc2ccc(/C=C/c3ccc(Nc4nc(C)nc([B]c5ccccc5)n4)cc3S(=O)(=O)O)c(SOOO)c2)n1
InChIInChI=1S/C34H28B2N8O6S2/c1-21-37-31(35-25-9-5-3-6-10-25)43-33(39-21)41-27-17-15-23(29(19-27)51-50-49-45)13-14-24-16-18-28(20-30(24)52(46,47)48)42-34-40-22(2)38-32(44-34)36-26-11-7-4-8-12-26/h3-20,45H,1-2H3,(H,46,47,48)(H,37,39,41,43)(H,38,40,42,44)/b14-13+
InChIKeyBBLISQMXSJALDP-BUHFOSPRSA-N
XLogP3.32
TPSA194.46 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.41
LogP ≤ 53.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

5-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid
CID 18716057
2-[(E)-2-[4-[(4-benzyl-6-methyl-1,3,5-triazin-2-yl)amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]-5-[(4-benzyl-1,3,5-triazin-2-yl)amino]benzenesulfonic acid
CID 58839520
5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid
CID 58912173
5-[[4-chloro-6-(4-ethoxyanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-chloro-6-(4-ethoxyanilino)-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid
CID 58671528
5-[(4-anilino-6-piperazin-1-yl-1,3,5-triazin-2-yl)amino]-2-[2-[4-[(4-anilino-6-piperazin-1-yl-1,3,5-triazin-2-yl)amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid
CID 72624830
5-[[4-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-6-anilino-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-6-anilino-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid
CID 58912179
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
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
CID 173063141
CID 173063141
CID 58708333
CID 58708333
2-[4-[2-[4-[[4-morpholin-4-yl-6-[3-sulfo-4-[2-[2-sulfo-4-(5-sulfobenzo[e]benzotriazol-2-yl)phenyl]ethenyl]anilino]-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]-3-sulfophenyl]benzo[e]benzotriazole-5-sulfonic acid
CID 58589970
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

Frequently Asked Questions

What is the IUPAC name of CID 59985975?
The IUPAC name of CID 59985975 (CID 59985975) is not available.
What is the SMILES notation for CID 59985975?
The canonical SMILES for CID 59985975 is Cc1nc([B]c2ccccc2)nc(Nc2ccc(/C=C/c3ccc(Nc4nc(C)nc([B]c5ccccc5)n4)cc3S(=O)(=O)O)c(SOOO)c2)n1.
What is the InChIKey of CID 59985975?
The InChIKey is BBLISQMXSJALDP-BUHFOSPRSA-N. The full InChI is InChI=1S/C34H28B2N8O6S2/c1-21-37-31(35-25-9-5-3-6-10-25)43-33(39-21)41-27-17-15-23(29(19-27)51-50-49-45)13-14-24-16-18-28(20-30(24)52(46,47)48)42-34-40-22(2)38-32(44-34)36-26-11-7-4-8-12-26/h3-20,45H,1-2H3,(H,46,47,48)(H,37,39,41,43)(H,38,40,42,44)/b14-13+.
What are the key properties of CID 59985975?
CID 59985975 has a molecular weight of 730.41 g/mol, XLogP of 3.32, 14 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59985975 is sourced from PubChem (CID 59985975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).