CID 170840412

C43H34N10Na2O14S4 — CID 170840412

IUPAC—
SMILESCS(=O)(=O)c1ccc(O)c(/N=N/c2c(S(=O)(=O)O)cc3cc(Nc4nc(=Nc5ccccc5)nc(Nc5ccc6c(O)c(/N=N/c7cc(S(C)(=O)=O)ccc7O)c(S(=O)(=O)O)cc6c5)[nH]4)ccc3c2O)c1.[Na].[Na]
InChIInChI=1S/C43H34N10O14S4.2Na/c1-68(58,59)27-10-14-33(54)31(20-27)50-52-37-35(70(62,63)64)18-22-16-25(8-12-29(22)39(37)56)45-42-47-41(44-24-6-4-3-5-7-24)48-43(49-42)46-26-9-13-30-23(17-26)19-36(71(65,66)67)38(40(30)57)53-51-32-21-28(69(2,60)61)11-15-34(32)55;;/h3-21,54-57H,1-2H3,(H,62,63,64)(H,65,66,67)(H3,44,45,46,47,48,49);;/b52-50+,53-51+;;
InChIKeyYEWFGLHFRPQTIH-KSNCYXERSA-N
MW1089.05 g/mol
LogP7.02
Rot. Bonds13

About CID 170840412

CID 170840412 (PubChem CID 170840412) has the molecular formula C43H34N10Na2O14S4 and a molecular weight of 1089.05 g/mol.

Molecular Properties

Compound NameCID 170840412
PubChem CID170840412
Molecular FormulaC43H34N10Na2O14S4
Molecular Weight1089.05 g/mol
Exact Mass1088.09
IUPAC Name—
SMILESCS(=O)(=O)c1ccc(O)c(/N=N/c2c(S(=O)(=O)O)cc3cc(Nc4nc(=Nc5ccccc5)nc(Nc5ccc6c(O)c(/N=N/c7cc(S(C)(=O)=O)ccc7O)c(S(=O)(=O)O)cc6c5)[nH]4)ccc3c2O)c1.[Na].[Na]
InChIInChI=1S/C43H34N10O14S4.2Na/c1-68(58,59)27-10-14-33(54)31(20-27)50-52-37-35(70(62,63)64)18-22-16-25(8-12-29(22)39(37)56)45-42-47-41(44-24-6-4-3-5-7-24)48-43(49-42)46-26-9-13-30-23(17-26)19-36(71(65,66)67)38(40(30)57)53-51-32-21-28(69(2,60)61)11-15-34(32)55;;/h3-21,54-57H,1-2H3,(H,62,63,64)(H,65,66,67)(H3,44,45,46,47,48,49);;/b52-50+,53-51+;;
InChIKeyYEWFGLHFRPQTIH-KSNCYXERSA-N
XLogP7.02
TPSA385.37 Ų
H-Bond Donors9
H-Bond Acceptors21
Rotatable Bonds13
Heavy Atoms73
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001089.05
LogP ≤ 57.02
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-3-[(2-hydroxy-5-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 163411937
2-[[2-methyl-4-[[6-[3-methyl-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-4-phenylimino-1H-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid
CID 136849183
7-[(4-chloro-6-phenylimino-1H-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(2-hydroxy-6-nitro-4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonic acid
CID 170840624
4-hydroxy-7-(4-methoxyanilino)-3-[(4-phenyldiazenylphenyl)diazenyl]naphthalene-2-sulfonic acid
CID 137002037
7-anilino-3-[[4-[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-3-hydroxyphenyl]-2-hydroxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 136703371
tetrasodium;7-[[4-chloro-6-[[6-[(3-chloro-2-hydroxy-5-sulfophenyl)diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]amino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-hydroxy-5-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid;copper
CID 170841020
4-[[4-[[4-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-5-hydroxy-2-methylphenyl]diazenyl]-2,6-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzene-1,3-disulfonic acid
CID 137280045
7-anilino-3-[[2,5-dimethoxy-4-[[4-(methylsulfamoyl)phenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 137126017
7-anilino-3-[[4-[(4-ethylsulfonylphenyl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 157424812
7-anilino-3-[[4-[(2,5-dimethyl-4-phenyldiazenylphenyl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 136995279
2-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-5-methylbenzene-1,4-disulfonic acid
CID 135697795
7-[[4-[[4-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-5-hydroxy-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid
CID 137280027

Frequently Asked Questions

What is the IUPAC name of CID 170840412?
The IUPAC name of CID 170840412 (CID 170840412) is not available.
What is the SMILES notation for CID 170840412?
The canonical SMILES for CID 170840412 is CS(=O)(=O)c1ccc(O)c(/N=N/c2c(S(=O)(=O)O)cc3cc(Nc4nc(=Nc5ccccc5)nc(Nc5ccc6c(O)c(/N=N/c7cc(S(C)(=O)=O)ccc7O)c(S(=O)(=O)O)cc6c5)[nH]4)ccc3c2O)c1.[Na].[Na].
What is the InChIKey of CID 170840412?
The InChIKey is YEWFGLHFRPQTIH-KSNCYXERSA-N. The full InChI is InChI=1S/C43H34N10O14S4.2Na/c1-68(58,59)27-10-14-33(54)31(20-27)50-52-37-35(70(62,63)64)18-22-16-25(8-12-29(22)39(37)56)45-42-47-41(44-24-6-4-3-5-7-24)48-43(49-42)46-26-9-13-30-23(17-26)19-36(71(65,66)67)38(40(30)57)53-51-32-21-28(69(2,60)61)11-15-34(32)55;;/h3-21,54-57H,1-2H3,(H,62,63,64)(H,65,66,67)(H3,44,45,46,47,48,49);;/b52-50+,53-51+;;.
What are the key properties of CID 170840412?
CID 170840412 has a molecular weight of 1089.05 g/mol, XLogP of 7.02, 13 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170840412 is sourced from PubChem (CID 170840412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).