CID 58212244

C80H36Cu2N16Na6O10S3 — CID 58212244

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/C80H39N16O10S3.2Cu.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;;;;;;;;/h2-3,5,7-39H,(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
InChIKeyQAXQPEVDGJLGJS-UHFFFAOYSA-K
MW1742.50 g/mol
LogP-5.17
Rot. Bonds9

About CID 58212244

CID 58212244 (PubChem CID 58212244) has the molecular formula C80H36Cu2N16Na6O10S3 and a molecular weight of 1742.50 g/mol.

Molecular Properties

Compound NameCID 58212244
PubChem CID58212244
Molecular FormulaC80H36Cu2N16Na6O10S3
Molecular Weight1742.50 g/mol
Exact Mass1739.99
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/C80H39N16O10S3.2Cu.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;;;;;;;;/h2-3,5,7-39H,(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
InChIKeyQAXQPEVDGJLGJS-UHFFFAOYSA-K
XLogP-5.17
TPSA391.91 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds9
Heavy Atoms117
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001742.50
LogP ≤ 5-5.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

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'}

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Frequently Asked Questions

What is the IUPAC name of CID 58212244?
The IUPAC name of CID 58212244 (CID 58212244) is not available.
What is the SMILES notation for CID 58212244?
The canonical SMILES for CID 58212244 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 58212244?
The InChIKey is QAXQPEVDGJLGJS-UHFFFAOYSA-K. The full InChI is InChI=1S/C80H39N16O10S3.2Cu.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;;;;;;;;/h2-3,5,7-39H,(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 58212244?
CID 58212244 has a molecular weight of 1742.50 g/mol, XLogP of -5.17, 9 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58212244 is sourced from PubChem (CID 58212244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).