CID 170851313

C44H36ClFN14NaO17S5 — CID 170851313

About CID 170851313

CID 170851313 (PubChem CID 170851313) has the molecular formula C44H36ClFN14NaO17S5 and a molecular weight of 1270.63 g/mol.

Molecular Properties

• Compound Name: CID 170851313
• PubChem CID: 170851313
• Molecular Formula: C44H36ClFN14NaO17S5
• Molecular Weight: 1270.63 g/mol
• Exact Mass: 1269.06
• IUPAC Name: —
• SMILES: C=CS(=O)(=O)c1ccc(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(Nc4nc(Cl)nc(NC(C)CNc5nc(F)nc(Nc6ccc7c(O)c(/N=N/c8ccc(OC)cc8S(=O)(=O)O)c(S(=O)(=O)O)cc7c6)n5)n4)c3c2O)cc1.[Na]
• InChI: InChI=1S/C44H36ClFN14O17S5.Na/c1-4-78(63,64)26-9-5-23(6-10-26)57-59-36-33(82(74,75)76)16-22-14-27(79(65,66)67)18-30(34(22)38(36)62)50-44-52-39(45)51-42(56-44)48-20(2)19-47-41-53-40(46)54-43(55-41)49-24-7-11-28-21(13-24)15-32(81(71,72)73)35(37(28)61)60-58-29-12-8-25(77-3)17-31(29)80(68,69)70;/h4-18,20,61-62H,1,19H2,2-3H3,(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H2,47,49,53,54,55)(H2,48,50,51,52,56);/b59-57+,60-58+
• InChIKey: VNOQGNBPFPIYNY-YQVCDLSSSA-N
• XLogP: 7.33
• TPSA: 476.21 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 27
• Rotatable Bonds: 20
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1270.63
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	27

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'}

Frequently Asked Questions

What is the IUPAC name of CID 170851313?

The IUPAC name of CID 170851313 (CID 170851313) is not available.

What is the SMILES notation for CID 170851313?

The canonical SMILES for CID 170851313 is C=CS(=O)(=O)c1ccc(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(Nc4nc(Cl)nc(NC(C)CNc5nc(F)nc(Nc6ccc7c(O)c(/N=N/c8ccc(OC)cc8S(=O)(=O)O)c(S(=O)(=O)O)cc7c6)n5)n4)c3c2O)cc1.[Na].

What is the InChIKey of CID 170851313?

The InChIKey is VNOQGNBPFPIYNY-YQVCDLSSSA-N. The full InChI is InChI=1S/C44H36ClFN14O17S5.Na/c1-4-78(63,64)26-9-5-23(6-10-26)57-59-36-33(82(74,75)76)16-22-14-27(79(65,66)67)18-30(34(22)38(36)62)50-44-52-39(45)51-42(56-44)48-20(2)19-47-41-53-40(46)54-43(55-41)49-24-7-11-28-21(13-24)15-32(81(71,72)73)35(37(28)61)60-58-29-12-8-25(77-3)17-31(29)80(68,69)70;/h4-18,20,61-62H,1,19H2,2-3H3,(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H2,47,49,53,54,55)(H2,48,50,51,52,56);/b59-57+,60-58+;.

What are the key properties of CID 170851313?

CID 170851313 has a molecular weight of 1270.63 g/mol, XLogP of 7.33, 20 rotatable bonds, 10 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for CID 170851313 is sourced from PubChem (CID 170851313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).