CID 170852673

C28H17N9Na2O16S2 — CID 170852673

IUPAC—
SMILESO=[N+]([O-])c1ccc(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(/N=N/c4cc(/N=N/c5c(O)cc([N+](=O)[O-])cc5[N+](=O)[O-])c(O)cc4O)c3c2O)cc1.[Na].[Na]
InChIInChI=1S/C28H17N9O16S2.2Na/c38-21-11-22(39)18(31-33-26-20(37(46)47)7-15(36(44)45)8-23(26)40)10-17(21)30-32-19-9-16(54(48,49)50)5-12-6-24(55(51,52)53)27(28(41)25(12)19)34-29-13-1-3-14(4-2-13)35(42)43;;/h1-11,38-41H,(H,48,49,50)(H,51,52,53);;/b32-30+,33-31+,34-29+;;
InChIKeyTWKCYEXGVPCWBO-YNVLCFGRSA-N
MW845.60 g/mol
LogP6.36
Rot. Bonds11

About CID 170852673

CID 170852673 (PubChem CID 170852673) has the molecular formula C28H17N9Na2O16S2 and a molecular weight of 845.60 g/mol.

Molecular Properties

Compound NameCID 170852673
PubChem CID170852673
Molecular FormulaC28H17N9Na2O16S2
Molecular Weight845.60 g/mol
Exact Mass845.00
IUPAC Name—
SMILESO=[N+]([O-])c1ccc(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(/N=N/c4cc(/N=N/c5c(O)cc([N+](=O)[O-])cc5[N+](=O)[O-])c(O)cc4O)c3c2O)cc1.[Na].[Na]
InChIInChI=1S/C28H17N9O16S2.2Na/c38-21-11-22(39)18(31-33-26-20(37(46)47)7-15(36(44)45)8-23(26)40)10-17(21)30-32-19-9-16(54(48,49)50)5-12-6-24(55(51,52)53)27(28(41)25(12)19)34-29-13-1-3-14(4-2-13)35(42)43;;/h1-11,38-41H,(H,48,49,50)(H,51,52,53);;/b32-30+,33-31+,34-29+;;
InChIKeyTWKCYEXGVPCWBO-YNVLCFGRSA-N
XLogP6.36
TPSA393.24 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500845.60
LogP ≤ 56.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

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Related Compounds

5-[[2,4-dihydroxy-5-[(2-hydroxy-3,5-dinitrophenyl)diazenyl]phenyl]diazenyl]-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 54736299
CID 137180826
CID 137180826
bis(5-amino-4-hydroxy-3-[(2-hydroxy-4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid);chromium;hydron
CID 163360292
3-[[4-[(1,8-dihydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-2-sulfophenyl]diazenyl]-4,5-dihydroxy-6-[(4-nitro-2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 135812913
4-hydroxy-5-nitro-3-phenyldiazenylnaphthalene-2,7-disulfonic acid
CID 136845587
ACID BLACK 41 (C.I. 20480)
CID 137228286
5-acetamido-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 136804162
CID 137176581
CID 137176581
CID 137221871
CID 137221871
CID 156592425
CID 156592425
CID 173140388
CID 173140388
disodium;5-[[2,4-dihydroxy-3-[(2-hydroxy-5-nitrophenyl)diazenyl]phenyl]diazenyl]-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonate
CID 171391199

Frequently Asked Questions

What is the IUPAC name of CID 170852673?
The IUPAC name of CID 170852673 (CID 170852673) is not available.
What is the SMILES notation for CID 170852673?
The canonical SMILES for CID 170852673 is O=[N+]([O-])c1ccc(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(/N=N/c4cc(/N=N/c5c(O)cc([N+](=O)[O-])cc5[N+](=O)[O-])c(O)cc4O)c3c2O)cc1.[Na].[Na].
What is the InChIKey of CID 170852673?
The InChIKey is TWKCYEXGVPCWBO-YNVLCFGRSA-N. The full InChI is InChI=1S/C28H17N9O16S2.2Na/c38-21-11-22(39)18(31-33-26-20(37(46)47)7-15(36(44)45)8-23(26)40)10-17(21)30-32-19-9-16(54(48,49)50)5-12-6-24(55(51,52)53)27(28(41)25(12)19)34-29-13-1-3-14(4-2-13)35(42)43;;/h1-11,38-41H,(H,48,49,50)(H,51,52,53);;/b32-30+,33-31+,34-29+;;.
What are the key properties of CID 170852673?
CID 170852673 has a molecular weight of 845.60 g/mol, XLogP of 6.36, 11 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170852673 is sourced from PubChem (CID 170852673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).