trisodium;2-[[4-amino-6-[[5-[[8-amino-1-hydroxy-5-[(4-nitrobenzene-6-id-1-yl)diazenyl]-3H-naphthalen-3-id-2-yl]diazenyl]-9,10-dioxoanthracen-1-yl]diazenyl]-5-hydroxy-7-methylnaphthalen-1-yl]diazenyl]-5-nitrobenzenesulfonate;bis(sulfur trioxide)

C47H27N12Na3O17S3 — CID 158752742

IUPACtrisodium;2-[[4-amino-6-[[5-[[8-amino-1-hydroxy-5-[(4-nitrobenzene-6-id-1-yl)diazenyl]-3H-naphthalen-3-id-2-yl]diazenyl]-9,10-dioxoanthracen-1-yl]diazenyl]-5-hydroxy-7-methylnaphthalen-1-yl]diazenyl]-5-nitrobenzenesulfonate;bis(sulfur trioxide)
SMILESCc1cc2c(/N=N/c3ccc([N+](=O)[O-])cc3S(=O)(=O)[O-])ccc(N)c2c(O)c1/N=N/c1cccc2c1C(=O)c1cccc(/N=N/c3[c-]cc4c(/N=N/c5[c-]cc([N+](=O)[O-])cc5)ccc(N)c4c3O)c1C2=O.O=S(=O)=O.O=S(=O)=O.[Na+].[Na+].[Na+]
InChIInChI=1S/C47H28N12O11S.3Na.2O3S/c1-22-20-29-33(52-53-34-16-12-25(59(66)67)21-38(34)71(68,69)70)19-15-31(49)40(29)47(63)43(22)57-55-36-7-3-5-28-42(36)45(61)27-4-2-6-35(41(27)44(28)60)54-56-37-17-13-26-32(18-14-30(48)39(26)46(37)62)51-50-23-8-10-24(11-9-23)58(64)65;;;;2*1-4(2)3/h2-8,10-16,18-21,62-63H,48-49H2,1H3,(H,68,69,70);;;;;/q-2;3*+1;;/p-1/b51-50+,53-52+,56-54+,57-55+;;;;;
InChIKeyHXAAWXFUDYFKRM-IJWFQFNBSA-M
MW1196.97 g/mol
LogP0.64
Rot. Bonds11

About trisodium;2-[[4-amino-6-[[5-[[8-amino-1-hydroxy-5-[(4-nitrobenzene-6-id-1-yl)diazenyl]-3H-naphthalen-3-id-2-yl]diazenyl]-9,10-dioxoanthracen-1-yl]diazenyl]-5-hydroxy-7-methylnaphthalen-1-yl]diazenyl]-5-nitrobenzenesulfonate;bis(sulfur trioxide)

trisodium;2-[[4-amino-6-[[5-[[8-amino-1-hydroxy-5-[(4-nitrobenzene-6-id-1-yl)diazenyl]-3H-naphthalen-3-id-2-yl]diazenyl]-9,10-dioxoanthracen-1-yl]diazenyl]-5-hydroxy-7-methylnaphthalen-1-yl]diazenyl]-5-nitrobenzenesulfonate;bis(sulfur trioxide) (PubChem CID 158752742) has the molecular formula C47H27N12Na3O17S3 and a molecular weight of 1196.97 g/mol. Its IUPAC name is trisodium;2-[[4-amino-6-[[5-[[8-amino-1-hydroxy-5-[(4-nitrobenzene-6-id-1-yl)diazenyl]-3H-naphthalen-3-id-2-yl]diazenyl]-9,10-dioxoanthracen-1-yl]diazenyl]-5-hydroxy-7-methylnaphthalen-1-yl]diazenyl]-5-nitrobenzenesulfonate;bis(sulfur trioxide).

Molecular Properties

Compound Nametrisodium;2-[[4-amino-6-[[5-[[8-amino-1-hydroxy-5-[(4-nitrobenzene-6-id-1-yl)diazenyl]-3H-naphthalen-3-id-2-yl]diazenyl]-9,10-dioxoanthracen-1-yl]diazenyl]-5-hydroxy-7-methylnaphthalen-1-yl]diazenyl]-5-nitrobenzenesulfonate;bis(sulfur trioxide)
PubChem CID158752742
Molecular FormulaC47H27N12Na3O17S3
Molecular Weight1196.97 g/mol
Exact Mass1196.05
IUPAC Nametrisodium;2-[[4-amino-6-[[5-[[8-amino-1-hydroxy-5-[(4-nitrobenzene-6-id-1-yl)diazenyl]-3H-naphthalen-3-id-2-yl]diazenyl]-9,10-dioxoanthracen-1-yl]diazenyl]-5-hydroxy-7-methylnaphthalen-1-yl]diazenyl]-5-nitrobenzenesulfonate;bis(sulfur trioxide)
SMILESCc1cc2c(/N=N/c3ccc([N+](=O)[O-])cc3S(=O)(=O)[O-])ccc(N)c2c(O)c1/N=N/c1cccc2c1C(=O)c1cccc(/N=N/c3[c-]cc4c(/N=N/c5[c-]cc([N+](=O)[O-])cc5)ccc(N)c4c3O)c1C2=O.O=S(=O)=O.O=S(=O)=O.[Na+].[Na+].[Na+]
InChIInChI=1S/C47H28N12O11S.3Na.2O3S/c1-22-20-29-33(52-53-34-16-12-25(59(66)67)21-38(34)71(68,69)70)19-15-31(49)40(29)47(63)43(22)57-55-36-7-3-5-28-42(36)45(61)27-4-2-6-35(41(27)44(28)60)54-56-37-17-13-26-32(18-14-30(48)39(26)46(37)62)51-50-23-8-10-24(11-9-23)58(64)65;;;;2*1-4(2)3/h2-8,10-16,18-21,62-63H,48-49H2,1H3,(H,68,69,70);;;;;/q-2;3*+1;;/p-1/b51-50+,53-52+,56-54+,57-55+;;;;;
InChIKeyHXAAWXFUDYFKRM-IJWFQFNBSA-M
XLogP0.64
TPSA471.42 Ų
H-Bond Donors4
H-Bond Acceptors27
Rotatable Bonds11
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001196.97
LogP ≤ 50.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze trisodium;2-[[4-amino-6-[[5-[[8-amino-1-hydroxy-5-[(4-nitrobenzene-6-id-1-yl)diazenyl]-3H-naphthalen-3-id-2-yl]diazenyl]-9,10-dioxoanthracen-1-yl]diazenyl]-5-hydroxy-7-methylnaphthalen-1-yl]diazenyl]-5-nitrobenzenesulfonate;bis(sulfur trioxide) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

hexasodium;4-amino-3-[[7-[(3-carboxy-5-formyloxyphenyl)diazenyl]-8-hydroxy-4-[(2-sulfonatobenzene-5-id-1-yl)diazenyl]-6H-naphthalen-6-id-1-yl]diazenyl]-5-hydroxy-6-[(4-nitrobenzene-6-id-1-yl)diazenyl]naphthalene-1,7-disulfonate;tris(sulfur trioxide)
CID 158279360
octasodium;4-amino-5-hydroxy-6-[[8-hydroxy-6-sulfonato-4-[(2-sulfonatobenzene-5-id-1-yl)diazenyl]naphthalen-1-yl]diazenyl]-3-[[8-hydroxy-6-sulfonato-4-[(3-sulfonatobenzene-6-id-1-yl)diazenyl]naphthalen-1-yl]diazenyl]-7H-naphthalen-7-ide-1-sulfonate;tris(sulfur trioxide)
CID 161328208
disodium;5-amino-4-hydroxy-3-[(2-methylphenyl)diazenyl]-6-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonate
CID 135755687
pentasodium;4-amino-5-hydroxy-3-[[3-methyl-4-[(2-sulfonatobenzene-4-id-1-yl)diazenyl]phenyl]diazenyl]-6-[(2-nitro-4-sulfonatophenyl)diazenyl]naphthalene-1,7-disulfonate
CID 164830296
trisodium;5-[[2-amino-5-methyl-4-[[4-[(E)-2-(4-nitro-2-sulfonatophenyl)ethenyl]-3-sulfonatophenyl]imino-oxidoazaniumyl]phenyl]diazenyl]naphthalene-1-sulfonate
CID 56842776
trisodium;5-[[2-amino-4-[[4-[2-(4-nitro-2-sulfonatophenyl)ethenyl]-3-sulfonatophenyl]diazenyl]phenyl]diazenyl]naphthalene-1-sulfonate
CID 57353168
barium(2+);bis(4-[(2-ethyl-4-nitrophenyl)diazenyl]-3-hydroxynaphthalene-2-sulfonate)
CID 136855926
trisodium;copper;3-ethylsulfonyl-8-hydroxy-7-[[1-hydroxy-6-(methylamino)-5-[(2-methylphenyl)diazenyl]-3H-naphthalen-3-id-2-yl]diazenyl]naphthalene-1-sulfonate;hydrogen sulfate;sulfur trioxide
CID 159796159
sodium;2-amino-5-nitrobenzenesulfonate;azane
CID 173065886
sodium;bis(8-amino-1-[(2-hydroxy-4-nitrophenyl)diazenyl]naphthalen-2-ol);chromium
CID 170844440
disodium;4-amino-5-hydroxy-3,6-bis[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonate
CID 135666467
copper;hydron;3-[[4-hydroxy-3-[(4-nitro-2-sulfonatophenyl)diazenyl]-2-oxidophenyl]diazenyl]-5-nitro-2-oxidobenzenesulfonate
CID 165361128

Frequently Asked Questions

What is the IUPAC name of trisodium;2-[[4-amino-6-[[5-[[8-amino-1-hydroxy-5-[(4-nitrobenzene-6-id-1-yl)diazenyl]-3H-naphthalen-3-id-2-yl]diazenyl]-9,10-dioxoanthracen-1-yl]diazenyl]-5-hydroxy-7-methylnaphthalen-1-yl]diazenyl]-5-nitrobenzenesulfonate;bis(sulfur trioxide)?
The IUPAC name of trisodium;2-[[4-amino-6-[[5-[[8-amino-1-hydroxy-5-[(4-nitrobenzene-6-id-1-yl)diazenyl]-3H-naphthalen-3-id-2-yl]diazenyl]-9,10-dioxoanthracen-1-yl]diazenyl]-5-hydroxy-7-methylnaphthalen-1-yl]diazenyl]-5-nitrobenzenesulfonate;bis(sulfur trioxide) (CID 158752742) is trisodium;2-[[4-amino-6-[[5-[[8-amino-1-hydroxy-5-[(4-nitrobenzene-6-id-1-yl)diazenyl]-3H-naphthalen-3-id-2-yl]diazenyl]-9,10-dioxoanthracen-1-yl]diazenyl]-5-hydroxy-7-methylnaphthalen-1-yl]diazenyl]-5-nitrobenzenesulfonate;bis(sulfur trioxide).
What is the SMILES notation for trisodium;2-[[4-amino-6-[[5-[[8-amino-1-hydroxy-5-[(4-nitrobenzene-6-id-1-yl)diazenyl]-3H-naphthalen-3-id-2-yl]diazenyl]-9,10-dioxoanthracen-1-yl]diazenyl]-5-hydroxy-7-methylnaphthalen-1-yl]diazenyl]-5-nitrobenzenesulfonate;bis(sulfur trioxide)?
The canonical SMILES for trisodium;2-[[4-amino-6-[[5-[[8-amino-1-hydroxy-5-[(4-nitrobenzene-6-id-1-yl)diazenyl]-3H-naphthalen-3-id-2-yl]diazenyl]-9,10-dioxoanthracen-1-yl]diazenyl]-5-hydroxy-7-methylnaphthalen-1-yl]diazenyl]-5-nitrobenzenesulfonate;bis(sulfur trioxide) is Cc1cc2c(/N=N/c3ccc([N+](=O)[O-])cc3S(=O)(=O)[O-])ccc(N)c2c(O)c1/N=N/c1cccc2c1C(=O)c1cccc(/N=N/c3[c-]cc4c(/N=N/c5[c-]cc([N+](=O)[O-])cc5)ccc(N)c4c3O)c1C2=O.O=S(=O)=O.O=S(=O)=O.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;2-[[4-amino-6-[[5-[[8-amino-1-hydroxy-5-[(4-nitrobenzene-6-id-1-yl)diazenyl]-3H-naphthalen-3-id-2-yl]diazenyl]-9,10-dioxoanthracen-1-yl]diazenyl]-5-hydroxy-7-methylnaphthalen-1-yl]diazenyl]-5-nitrobenzenesulfonate;bis(sulfur trioxide)?
The InChIKey is HXAAWXFUDYFKRM-IJWFQFNBSA-M. The full InChI is InChI=1S/C47H28N12O11S.3Na.2O3S/c1-22-20-29-33(52-53-34-16-12-25(59(66)67)21-38(34)71(68,69)70)19-15-31(49)40(29)47(63)43(22)57-55-36-7-3-5-28-42(36)45(61)27-4-2-6-35(41(27)44(28)60)54-56-37-17-13-26-32(18-14-30(48)39(26)46(37)62)51-50-23-8-10-24(11-9-23)58(64)65;;;;2*1-4(2)3/h2-8,10-16,18-21,62-63H,48-49H2,1H3,(H,68,69,70);;;;;/q-2;3*+1;;/p-1/b51-50+,53-52+,56-54+,57-55+;;;;;.
What are the key properties of trisodium;2-[[4-amino-6-[[5-[[8-amino-1-hydroxy-5-[(4-nitrobenzene-6-id-1-yl)diazenyl]-3H-naphthalen-3-id-2-yl]diazenyl]-9,10-dioxoanthracen-1-yl]diazenyl]-5-hydroxy-7-methylnaphthalen-1-yl]diazenyl]-5-nitrobenzenesulfonate;bis(sulfur trioxide)?
trisodium;2-[[4-amino-6-[[5-[[8-amino-1-hydroxy-5-[(4-nitrobenzene-6-id-1-yl)diazenyl]-3H-naphthalen-3-id-2-yl]diazenyl]-9,10-dioxoanthracen-1-yl]diazenyl]-5-hydroxy-7-methylnaphthalen-1-yl]diazenyl]-5-nitrobenzenesulfonate;bis(sulfur trioxide) has a molecular weight of 1196.97 g/mol, XLogP of 0.64, 11 rotatable bonds, 4 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;2-[[4-amino-6-[[5-[[8-amino-1-hydroxy-5-[(4-nitrobenzene-6-id-1-yl)diazenyl]-3H-naphthalen-3-id-2-yl]diazenyl]-9,10-dioxoanthracen-1-yl]diazenyl]-5-hydroxy-7-methylnaphthalen-1-yl]diazenyl]-5-nitrobenzenesulfonate;bis(sulfur trioxide) is sourced from PubChem (CID 158752742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).