CID 58212242

C81H39Cu2N16Na5O7S2 — CID 58212242

About CID 58212242

CID 58212242 (PubChem CID 58212242) has the molecular formula C81H39Cu2N16Na5O7S2 and a molecular weight of 1654.48 g/mol.

Molecular Properties

• Compound Name: CID 58212242
• PubChem CID: 58212242
• Molecular Formula: C81H39Cu2N16Na5O7S2
• Molecular Weight: 1654.48 g/mol
• Exact Mass: 1652.07
• 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/C81H41N16O7S2.2Cu.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;;;;;;;/h3-4,6,8-40H,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: SFRKQMCYSDQHEU-UHFFFAOYSA-L
• XLogP: -0.77
• TPSA: 334.71 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 8
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1654.48
LogP ≤ 5	-0.77
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': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 58212242?

The IUPAC name of CID 58212242 (CID 58212242) is not available.

What is the SMILES notation for CID 58212242?

The canonical SMILES for CID 58212242 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 58212242?

The InChIKey is SFRKQMCYSDQHEU-UHFFFAOYSA-L. The full InChI is InChI=1S/C81H41N16O7S2.2Cu.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;;;;;;;/h3-4,6,8-40H,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 58212242?

CID 58212242 has a molecular weight of 1654.48 g/mol, XLogP of -0.77, 8 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for CID 58212242 is sourced from PubChem (CID 58212242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).