CID 170854290

C34H26Li6N6O20S6 — CID 170854290

IUPAC—
SMILESNc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3ccc(C=Cc4ccc(/N=N/c5c(S(=O)(=O)O)cc6cc(S(=O)(=O)O)cc(N)c6c5O)cc4S(=O)(=O)O)c(S(=O)(=O)O)c3)c(O)c12.[Li].[Li].[Li].[Li].[Li].[Li]
InChIInChI=1S/C34H26N6O20S6.6Li/c35-23-13-21(61(43,44)45)7-17-9-27(65(55,56)57)31(33(41)29(17)23)39-37-19-5-3-15(25(11-19)63(49,50)51)1-2-16-4-6-20(12-26(16)64(52,53)54)38-40-32-28(66(58,59)60)10-18-8-22(62(46,47)48)14-24(36)30(18)34(32)42;;;;;;/h1-14,41-42H,35-36H2,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60);;;;;;/b2-1?,39-37+,40-38+;;;;;;
InChIKeyLSUQFMXBWUYQLT-BCTBZJRFSA-N
MW1072.65 g/mol
LogP2.77
Rot. Bonds12

About CID 170854290

CID 170854290 (PubChem CID 170854290) has the molecular formula C34H26Li6N6O20S6 and a molecular weight of 1072.65 g/mol.

Molecular Properties

Compound NameCID 170854290
PubChem CID170854290
Molecular FormulaC34H26Li6N6O20S6
Molecular Weight1072.65 g/mol
Exact Mass1072.05
IUPAC Name—
SMILESNc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3ccc(C=Cc4ccc(/N=N/c5c(S(=O)(=O)O)cc6cc(S(=O)(=O)O)cc(N)c6c5O)cc4S(=O)(=O)O)c(S(=O)(=O)O)c3)c(O)c12.[Li].[Li].[Li].[Li].[Li].[Li]
InChIInChI=1S/C34H26N6O20S6.6Li/c35-23-13-21(61(43,44)45)7-17-9-27(65(55,56)57)31(33(41)29(17)23)39-37-19-5-3-15(25(11-19)63(49,50)51)1-2-16-4-6-20(12-26(16)64(52,53)54)38-40-32-28(66(58,59)60)10-18-8-22(62(46,47)48)14-24(36)30(18)34(32)42;;;;;;/h1-14,41-42H,35-36H2,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60);;;;;;/b2-1?,39-37+,40-38+;;;;;;
InChIKeyLSUQFMXBWUYQLT-BCTBZJRFSA-N
XLogP2.77
TPSA468.16 Ų
H-Bond Donors10
H-Bond Acceptors20
Rotatable Bonds12
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001072.65
LogP ≤ 52.77
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-[(8-amino-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]benzoic acid
CID 136502364
3,4-diamino-6-[[4-[(E)-2-[4-[(2,4-diaminophenyl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
CID 143475767
5-amino-3-[[4-[2-(1H-benzimidazol-2-yl)ethenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 2749997
Trypan Blue, Vetec(TM) reagent grade
CID 135442966
sodium 5-amino-3-[[4-[4-[(8-amino-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 135421783
5-amino-3-[[4-[[5-[(8-amino-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-4-methoxy-2-methylphenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 170845452
6-hydroxy-5-[[4-[(Z)-2-[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid
CID 135499323
6-hydroxy-5-[[4-[(E)-2-[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid
CID 135484801
5-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2-[(E)-2-[2-sulfo-4-[[3-sulfo-4-[(E)-2-[2-sulfo-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]ethenyl]phenyl]diazenyl]phenyl]ethenyl]benzenesulfonic acid
CID 100952538
CID 137221871
CID 137221871
CID 156592425
CID 156592425
disodium;8-amino-2-[[4-[4-[(8-amino-1-oxido-3,6-disulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-3,6-disulfonaphthalen-1-olate
CID 170850178

Frequently Asked Questions

What is the IUPAC name of CID 170854290?
The IUPAC name of CID 170854290 (CID 170854290) is not available.
What is the SMILES notation for CID 170854290?
The canonical SMILES for CID 170854290 is Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3ccc(C=Cc4ccc(/N=N/c5c(S(=O)(=O)O)cc6cc(S(=O)(=O)O)cc(N)c6c5O)cc4S(=O)(=O)O)c(S(=O)(=O)O)c3)c(O)c12.[Li].[Li].[Li].[Li].[Li].[Li].
What is the InChIKey of CID 170854290?
The InChIKey is LSUQFMXBWUYQLT-BCTBZJRFSA-N. The full InChI is InChI=1S/C34H26N6O20S6.6Li/c35-23-13-21(61(43,44)45)7-17-9-27(65(55,56)57)31(33(41)29(17)23)39-37-19-5-3-15(25(11-19)63(49,50)51)1-2-16-4-6-20(12-26(16)64(52,53)54)38-40-32-28(66(58,59)60)10-18-8-22(62(46,47)48)14-24(36)30(18)34(32)42;;;;;;/h1-14,41-42H,35-36H2,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60);;;;;;/b2-1?,39-37+,40-38+;;;;;;.
What are the key properties of CID 170854290?
CID 170854290 has a molecular weight of 1072.65 g/mol, XLogP of 2.77, 12 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170854290 is sourced from PubChem (CID 170854290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).