CID 170854187

C34H29N13Na3O10S3 — CID 170854187

IUPAC—
SMILESNc1ccc(/N=N/c2ccc(/N=N/c3c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)c(/N=N/c5ccc(/N=N/c6cc(S(=O)(=O)O)c(N)cc6N)cc5)c(N)c4c3O)cc2)c(N)c1.[Na].[Na].[Na]
InChIInChI=1S/C34H29N13O10S3.3Na/c35-17-1-10-25(22(36)13-17)44-40-18-2-8-21(9-3-18)43-47-33-29(60(55,56)57)12-16-11-28(59(52,53)54)32(31(39)30(16)34(33)48)46-42-20-6-4-19(5-7-20)41-45-26-15-27(58(49,50)51)24(38)14-23(26)37;;;/h1-15,48H,35-39H2,(H,49,50,51)(H,52,53,54)(H,55,56,57);;;/b44-40+,45-41+,46-42+,47-43+;;;
InChIKeyXDWQTNOUCVGJSU-ARYKTOHNSA-N
MW944.86 g/mol
LogP6.72
Rot. Bonds11

About CID 170854187

CID 170854187 (PubChem CID 170854187) has the molecular formula C34H29N13Na3O10S3 and a molecular weight of 944.86 g/mol.

Molecular Properties

Compound NameCID 170854187
PubChem CID170854187
Molecular FormulaC34H29N13Na3O10S3
Molecular Weight944.86 g/mol
Exact Mass944.10
IUPAC Name—
SMILESNc1ccc(/N=N/c2ccc(/N=N/c3c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)c(/N=N/c5ccc(/N=N/c6cc(S(=O)(=O)O)c(N)cc6N)cc5)c(N)c4c3O)cc2)c(N)c1.[Na].[Na].[Na]
InChIInChI=1S/C34H29N13O10S3.3Na/c35-17-1-10-25(22(36)13-17)44-40-18-2-8-21(9-3-18)43-47-33-29(60(55,56)57)12-16-11-28(59(52,53)54)32(31(39)30(16)34(33)48)46-42-20-6-4-19(5-7-20)41-45-26-15-27(58(49,50)51)24(38)14-23(26)37;;;/h1-15,48H,35-39H2,(H,49,50,51)(H,52,53,54)(H,55,56,57);;;/b44-40+,45-41+,46-42+,47-43+;;;
InChIKeyXDWQTNOUCVGJSU-ARYKTOHNSA-N
XLogP6.72
TPSA412.32 Ų
H-Bond Donors9
H-Bond Acceptors20
Rotatable Bonds11
Heavy Atoms63
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500944.86
LogP ≤ 56.72
H-Bond Donors ≤ 59
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-amino-3-[(4-aminophenyl)diazenyl]-6-[[4-[(2,4-diaminophenyl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
CID 148671111
5-amino-3-[(4-aminophenyl)diazenyl]-6-[[4-[(2,4-diaminophenyl)diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 147506897
4-amino-3,6-bis[[4-[(2,4-diamino-5-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
CID 135848712
4-amino-3-[[4-[(4-amino-2-hydroxyphenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-6-[(4-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 135853970
4-amino-3,6-bis[(4-amino-2-sulfophenyl)diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
CID 135437239
4-amino-3-[[4-[4-[(2,4-diaminophenyl)diazenyl]phenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
CID 136714800
CID 170844336
CID 170844336
6-[(2,4-diaminophenyl)diazenyl]-3-[[4-[(2,4-diaminophenyl)diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 136917429
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
CID 137221161
CID 137221161
CID 170854148
CID 170854148
disodium;4-[[4-[[8-amino-1-hydroxy-7-[[4-[(4-oxidophenyl)diazenyl]phenyl]diazenyl]-3,6-disulfonaphthalen-2-yl]diazenyl]phenyl]diazenyl]phenolate
CID 136785089

Frequently Asked Questions

What is the IUPAC name of CID 170854187?
The IUPAC name of CID 170854187 (CID 170854187) is not available.
What is the SMILES notation for CID 170854187?
The canonical SMILES for CID 170854187 is Nc1ccc(/N=N/c2ccc(/N=N/c3c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)c(/N=N/c5ccc(/N=N/c6cc(S(=O)(=O)O)c(N)cc6N)cc5)c(N)c4c3O)cc2)c(N)c1.[Na].[Na].[Na].
What is the InChIKey of CID 170854187?
The InChIKey is XDWQTNOUCVGJSU-ARYKTOHNSA-N. The full InChI is InChI=1S/C34H29N13O10S3.3Na/c35-17-1-10-25(22(36)13-17)44-40-18-2-8-21(9-3-18)43-47-33-29(60(55,56)57)12-16-11-28(59(52,53)54)32(31(39)30(16)34(33)48)46-42-20-6-4-19(5-7-20)41-45-26-15-27(58(49,50)51)24(38)14-23(26)37;;;/h1-15,48H,35-39H2,(H,49,50,51)(H,52,53,54)(H,55,56,57);;;/b44-40+,45-41+,46-42+,47-43+;;;.
What are the key properties of CID 170854187?
CID 170854187 has a molecular weight of 944.86 g/mol, XLogP of 6.72, 11 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170854187 is sourced from PubChem (CID 170854187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).