CID 58212240

C81H35Cu2N16Na5O7S2 — CID 58212240

About CID 58212240

CID 58212240 (PubChem CID 58212240) has the molecular formula C81H35Cu2N16Na5O7S2 and a molecular weight of 1650.45 g/mol.

Molecular Properties

• Compound Name: CID 58212240
• PubChem CID: 58212240
• Molecular Formula: C81H35Cu2N16Na5O7S2
• Molecular Weight: 1650.45 g/mol
• Exact Mass: 1648.04
• IUPAC Name: —
• SMILES: Cc1ccc(C#Cc2ccc3c(c2)-c2nc-3nc3[n-]c(nc4nc(nc5[n-]c(n2)c2ccc(S(=O)(=O)[O-])cc52)-c2ccc(Oc5ccc6c7nc8nc(nc9[n-]c(nc%10nc(nc([n-]7)c6c5)-c5cc(S(=O)(=O)[O-])ccc5-%10)c5cc(C#Cc6cc[c-]cc6)ccc95)-c5c[c-]ccc5-8)cc2-4)c2cc[c-]cc32)cc1.[Cu+2].[Cu+2].[Na+].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C81H37N16O7S2.2Cu.5Na/c1-41-15-17-43(18-16-41)20-22-45-24-30-55-61(36-45)77-89-71(55)85-68-52-13-7-8-14-53(52)69(83-68)87-78-62-37-46(26-32-57(62)73(93-78)94-80-64-39-48(105(98,99)100)27-33-58(64)74(90-77)95-80)104-47-25-31-56-63(38-47)79-92-72(56)86-67-51-12-6-5-11-50(51)66(82-67)84-70-54-29-23-44(21-19-42-9-3-2-4-10-42)35-60(54)76(88-70)91-75-59-34-28-49(106(101,102)103)40-65(59)81(96-75)97-79;;;;;;;/h3-4,6,8-18,23-40H,1H3,(H2-4,82,83,84,85,86,87,88,89,90,91,92,93,94,95,96,97,98,99,100,101,102,103);;;;;;;/q-7;2*+2;5*+1/p-2
• InChIKey: KQQIRLJZHNKVBA-UHFFFAOYSA-L
• XLogP: -2.31
• TPSA: 334.71 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 4
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1650.45
LogP ≤ 5	-2.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 58212240?

The IUPAC name of CID 58212240 (CID 58212240) is not available.

What is the SMILES notation for CID 58212240?

The canonical SMILES for CID 58212240 is Cc1ccc(C#Cc2ccc3c(c2)-c2nc-3nc3[n-]c(nc4nc(nc5[n-]c(n2)c2ccc(S(=O)(=O)[O-])cc52)-c2ccc(Oc5ccc6c7nc8nc(nc9[n-]c(nc%10nc(nc([n-]7)c6c5)-c5cc(S(=O)(=O)[O-])ccc5-%10)c5cc(C#Cc6cc[c-]cc6)ccc95)-c5c[c-]ccc5-8)cc2-4)c2cc[c-]cc32)cc1.[Cu+2].[Cu+2].[Na+].[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of CID 58212240?

The InChIKey is KQQIRLJZHNKVBA-UHFFFAOYSA-L. The full InChI is InChI=1S/C81H37N16O7S2.2Cu.5Na/c1-41-15-17-43(18-16-41)20-22-45-24-30-55-61(36-45)77-89-71(55)85-68-52-13-7-8-14-53(52)69(83-68)87-78-62-37-46(26-32-57(62)73(93-78)94-80-64-39-48(105(98,99)100)27-33-58(64)74(90-77)95-80)104-47-25-31-56-63(38-47)79-92-72(56)86-67-51-12-6-5-11-50(51)66(82-67)84-70-54-29-23-44(21-19-42-9-3-2-4-10-42)35-60(54)76(88-70)91-75-59-34-28-49(106(101,102)103)40-65(59)81(96-75)97-79;;;;;;;/h3-4,6,8-18,23-40H,1H3,(H2-4,82,83,84,85,86,87,88,89,90,91,92,93,94,95,96,97,98,99,100,101,102,103);;;;;;;/q-7;2*+2;5*+1/p-2.

What are the key properties of CID 58212240?

CID 58212240 has a molecular weight of 1650.45 g/mol, XLogP of -2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for CID 58212240 is sourced from PubChem (CID 58212240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).