CID 170854148

C44H35N13Na4O14S4 — CID 170854148

About CID 170854148

CID 170854148 (PubChem CID 170854148) has the molecular formula C44H35N13Na4O14S4 and a molecular weight of 1190.07 g/mol.

Molecular Properties

• Compound Name: CID 170854148
• PubChem CID: 170854148
• Molecular Formula: C44H35N13Na4O14S4
• Molecular Weight: 1190.07 g/mol
• Exact Mass: 1189.09
• IUPAC Name: —
• SMILES: Nc1ccc(/N=N/c2ccc3cc(S(=O)(=O)O)c(/N=N/c4ccc(Nc5ccc(/N=N/c6c(S(=O)(=O)O)cc7ccc(/N=N/c8cc(S(=O)(=O)O)c(N)cc8N)cc7c6O)cc5)c(S(=O)(=O)O)c4)c(O)c3c2)c(N)c1.[Na].[Na].[Na].[Na]
• InChI: InChI=1S/C44H35N13O14S4.4Na/c45-23-3-11-34(31(46)15-23)54-51-26-4-1-21-14-40(75(69,70)71)42(44(59)29(21)16-26)57-53-28-10-12-35(38(18-28)73(63,64)65)49-24-6-8-25(9-7-24)50-56-41-39(74(66,67)68)13-22-2-5-27(17-30(22)43(41)58)52-55-36-20-37(72(60,61)62)33(48)19-32(36)47;;;;/h1-20,49,58-59H,45-48H2,(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71);;;;/b54-51+,55-52+,56-50+,57-53+
• InChIKey: IWFUOFCGXNJORK-GVYHYFRDSA-N
• XLogP: 8.60
• TPSA: 472.93 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 23
• Rotatable Bonds: 14
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1190.07
LogP ≤ 5	8.60
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	23

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'}

Frequently Asked Questions

What is the IUPAC name of CID 170854148?

The IUPAC name of CID 170854148 (CID 170854148) is not available.

What is the SMILES notation for CID 170854148?

The canonical SMILES for CID 170854148 is Nc1ccc(/N=N/c2ccc3cc(S(=O)(=O)O)c(/N=N/c4ccc(Nc5ccc(/N=N/c6c(S(=O)(=O)O)cc7ccc(/N=N/c8cc(S(=O)(=O)O)c(N)cc8N)cc7c6O)cc5)c(S(=O)(=O)O)c4)c(O)c3c2)c(N)c1.[Na].[Na].[Na].[Na].

What is the InChIKey of CID 170854148?

The InChIKey is IWFUOFCGXNJORK-GVYHYFRDSA-N. The full InChI is InChI=1S/C44H35N13O14S4.4Na/c45-23-3-11-34(31(46)15-23)54-51-26-4-1-21-14-40(75(69,70)71)42(44(59)29(21)16-26)57-53-28-10-12-35(38(18-28)73(63,64)65)49-24-6-8-25(9-7-24)50-56-41-39(74(66,67)68)13-22-2-5-27(17-30(22)43(41)58)52-55-36-20-37(72(60,61)62)33(48)19-32(36)47;;;;/h1-20,49,58-59H,45-48H2,(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71);;;;/b54-51+,55-52+,56-50+,57-53+;;;;.

What are the key properties of CID 170854148?

CID 170854148 has a molecular weight of 1190.07 g/mol, XLogP of 8.60, 14 rotatable bonds, 11 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for CID 170854148 is sourced from PubChem (CID 170854148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).