CID 58212246

C80H32Cu2N16Na6O10S3 — CID 58212246

IUPAC—
SMILESO=S(=O)([O-])c1ccc(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+].[Na+]
InChIInChI=1S/C80H35N16O10S3.2Cu.6Na/c97-107(98,99)46-24-18-41(19-25-46)15-17-43-21-29-54-60(35-43)76-88-70(54)84-67-51-12-6-7-13-52(51)68(82-67)86-77-61-36-44(23-31-56(61)72(92-77)93-79-63-38-47(108(100,101)102)26-32-57(63)73(89-76)94-79)106-45-22-30-55-62(37-45)78-91-71(55)85-66-50-11-5-4-10-49(50)65(81-66)83-69-53-28-20-42(16-14-40-8-2-1-3-9-40)34-59(53)75(87-69)90-74-58-33-27-48(109(103,104)105)39-64(58)80(95-74)96-78;;;;;;;;/h2-3,5,7-13,18-39H,(H3-4,81,82,83,84,85,86,87,88,89,90,91,92,93,94,95,96,97,98,99,100,101,102,103,104,105);;;;;;;;/q-7;2*+2;6*+1/p-3
InChIKeyIQGQDQFMOLDAIH-UHFFFAOYSA-K
MW1738.47 g/mol
LogP-6.71
Rot. Bonds5

About CID 58212246

CID 58212246 (PubChem CID 58212246) has the molecular formula C80H32Cu2N16Na6O10S3 and a molecular weight of 1738.47 g/mol.

Molecular Properties

Compound NameCID 58212246
PubChem CID58212246
Molecular FormulaC80H32Cu2N16Na6O10S3
Molecular Weight1738.47 g/mol
Exact Mass1735.96
IUPAC Name—
SMILESO=S(=O)([O-])c1ccc(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+].[Na+]
InChIInChI=1S/C80H35N16O10S3.2Cu.6Na/c97-107(98,99)46-24-18-41(19-25-46)15-17-43-21-29-54-60(35-43)76-88-70(54)84-67-51-12-6-7-13-52(51)68(82-67)86-77-61-36-44(23-31-56(61)72(92-77)93-79-63-38-47(108(100,101)102)26-32-57(63)73(89-76)94-79)106-45-22-30-55-62(37-45)78-91-71(55)85-66-50-11-5-4-10-49(50)65(81-66)83-69-53-28-20-42(16-14-40-8-2-1-3-9-40)34-59(53)75(87-69)90-74-58-33-27-48(109(103,104)105)39-64(58)80(95-74)96-78;;;;;;;;/h2-3,5,7-13,18-39H,(H3-4,81,82,83,84,85,86,87,88,89,90,91,92,93,94,95,96,97,98,99,100,101,102,103,104,105);;;;;;;;/q-7;2*+2;6*+1/p-3
InChIKeyIQGQDQFMOLDAIH-UHFFFAOYSA-K
XLogP-6.71
TPSA391.91 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds5
Heavy Atoms117
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001738.47
LogP ≤ 5-6.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

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'}

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Frequently Asked Questions

What is the IUPAC name of CID 58212246?
The IUPAC name of CID 58212246 (CID 58212246) is not available.
What is the SMILES notation for CID 58212246?
The canonical SMILES for CID 58212246 is O=S(=O)([O-])c1ccc(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+].[Na+].
What is the InChIKey of CID 58212246?
The InChIKey is IQGQDQFMOLDAIH-UHFFFAOYSA-K. The full InChI is InChI=1S/C80H35N16O10S3.2Cu.6Na/c97-107(98,99)46-24-18-41(19-25-46)15-17-43-21-29-54-60(35-43)76-88-70(54)84-67-51-12-6-7-13-52(51)68(82-67)86-77-61-36-44(23-31-56(61)72(92-77)93-79-63-38-47(108(100,101)102)26-32-57(63)73(89-76)94-79)106-45-22-30-55-62(37-45)78-91-71(55)85-66-50-11-5-4-10-49(50)65(81-66)83-69-53-28-20-42(16-14-40-8-2-1-3-9-40)34-59(53)75(87-69)90-74-58-33-27-48(109(103,104)105)39-64(58)80(95-74)96-78;;;;;;;;/h2-3,5,7-13,18-39H,(H3-4,81,82,83,84,85,86,87,88,89,90,91,92,93,94,95,96,97,98,99,100,101,102,103,104,105);;;;;;;;/q-7;2*+2;6*+1/p-3.
What are the key properties of CID 58212246?
CID 58212246 has a molecular weight of 1738.47 g/mol, XLogP of -6.71, 5 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58212246 is sourced from PubChem (CID 58212246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).