About CID 58400779
CID 58400779 (PubChem CID 58400779) has the molecular formula C116H52In3N24Na3O12S3
and a molecular weight of 2483.47 g/mol.
Molecular Properties
| Compound Name | CID 58400779 |
|---|
| PubChem CID | 58400779 |
|---|
| Molecular Formula | C116H52In3N24Na3O12S3 |
|---|
| Molecular Weight | 2483.47 g/mol |
|---|
| Exact Mass | 2482.02 |
|---|
| IUPAC Name | — |
|---|
| SMILES | O=S(=O)([O-])O[In]1n2c3c4cc5ccccc5cc4c2/N=C2\N=C(/N=c4/c5cc6ccccc6cc5/c(n41)=N/C1=N/C(=N\3)c3cc4c(cc31)C1=N/C4=N\c3c4cc5ccccc5cc4c4n3[In](OS(=O)(=O)[O-])n3/c(c5cc6ccccc6cc5/c3=N/C3=N/C(=N\4)c4cc5ccccc5cc43)=N\1)c1cc3c(cc12)/C1=N/c2c4cc5ccccc5cc4c4n2[In](OS(=O)(=O)[O-])n2/c(c5cc6ccccc6cc5/c2=N/C2=N/C(=N\4)c4cc5ccccc5cc42)=N\C3=N1.[Na+].[Na+].[Na+] |
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| InChI | InChI=1S/C116H52N24.3In.3Na.3H2O4S/c1-2-18-54-34-70-69(33-53(54)17-1)93-117-94(70)120-98-74-38-58-22-6-10-26-62(58)42-78(74)102(124-98)130-110-86-50-90-89(49-85(86)109(137-110)129-101-77-41-61-25-9-5-21-57(61)37-73(77)97(119-93)123-101)113-133-105-81-45-65-29-13-14-30-66(65)46-82(81)107(127-105)135-115-91-51-87-88(52-92(91)116(140-115)136-108-84-48-68-32-16-15-31-67(68)47-83(84)106(128-108)134-114(90)139-113)112-132-104-80-44-64-28-12-8-24-60(64)40-76(80)100(126-104)122-96-72-36-56-20-4-3-19-55(56)35-71(72)95(118-96)121-99-75-39-59-23-7-11-27-63(59)43-79(75)103(125-99)131-111(87)138-112;;;;;;;3*1-5(2,3)4/h1-52H;;;;;;;3*(H2,1,2,3,4)/q-6;3*+3;3*+1;;;/p-6 |
|---|
| InChIKey | MDOMCFCLLSNZJV-UHFFFAOYSA-H |
|---|
| XLogP | 7.06 |
|---|
| TPSA | 451.35 Ų |
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| H-Bond Donors | |
|---|
| H-Bond Acceptors | 36 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 161 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 2483.47 |
| LogP ≤ 5 | 7.06 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 36 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 58400779?
The IUPAC name of CID 58400779 (CID 58400779) is not available.
What is the SMILES notation for CID 58400779?
The canonical SMILES for CID 58400779 is O=S(=O)([O-])O[In]1n2c3c4cc5ccccc5cc4c2/N=C2\N=C(/N=c4/c5cc6ccccc6cc5/c(n41)=N/C1=N/C(=N\3)c3cc4c(cc31)C1=N/C4=N\c3c4cc5ccccc5cc4c4n3[In](OS(=O)(=O)[O-])n3/c(c5cc6ccccc6cc5/c3=N/C3=N/C(=N\4)c4cc5ccccc5cc43)=N\1)c1cc3c(cc12)/C1=N/c2c4cc5ccccc5cc4c4n2[In](OS(=O)(=O)[O-])n2/c(c5cc6ccccc6cc5/c2=N/C2=N/C(=N\4)c4cc5ccccc5cc42)=N\C3=N1.[Na+].[Na+].[Na+].
What is the InChIKey of CID 58400779?
The InChIKey is MDOMCFCLLSNZJV-UHFFFAOYSA-H. The full InChI is InChI=1S/C116H52N24.3In.3Na.3H2O4S/c1-2-18-54-34-70-69(33-53(54)17-1)93-117-94(70)120-98-74-38-58-22-6-10-26-62(58)42-78(74)102(124-98)130-110-86-50-90-89(49-85(86)109(137-110)129-101-77-41-61-25-9-5-21-57(61)37-73(77)97(119-93)123-101)113-133-105-81-45-65-29-13-14-30-66(65)46-82(81)107(127-105)135-115-91-51-87-88(52-92(91)116(140-115)136-108-84-48-68-32-16-15-31-67(68)47-83(84)106(128-108)134-114(90)139-113)112-132-104-80-44-64-28-12-8-24-60(64)40-76(80)100(126-104)122-96-72-36-56-20-4-3-19-55(56)35-71(72)95(118-96)121-99-75-39-59-23-7-11-27-63(59)43-79(75)103(125-99)131-111(87)138-112;;;;;;;3*1-5(2,3)4/h1-52H;;;;;;;3*(H2,1,2,3,4)/q-6;3*+3;3*+1;;;/p-6.
What are the key properties of CID 58400779?
CID 58400779 has a molecular weight of 2483.47 g/mol, XLogP of 7.06, 6 rotatable bonds, 0 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58400779 is sourced from PubChem (CID 58400779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).