CID 158933661

C91H76F6N24O9Pt5S-4 — CID 158933661

IUPAC—
SMILESCC(C)(C)c1n[c-]n(-c2cccc(C(C)(C)c3cccc(C(=O)O)n3)n2)n1.CC(C)(c1cccc(C(=O)O)n1)c1cccc(-c2cc(C(F)(F)F)n[n-]2)n1.CC(C)(c1cccc(C(=O)O)n1)c1cccc(-n2[c-]cc(C(F)(F)F)n2)n1.[C-]#[N+]c1c[c-]n(-c2cccc(C(C)(C)c3cccc(C(=O)[S-])n3)n2)n1.[C-]#[N+]c1n[n-]c(-c2cccc(C(C)(C)c3cccc(C(=O)O)n3)n2)n1.[Pt+2].[Pt].[Pt].[Pt].[Pt]
InChIInChI=1S/C20H22N5O2.C18H15F3N4O2.C18H14F3N4O2.C18H14N5OS.C17H14N6O2.5Pt/c1-19(2,3)18-21-12-25(24-18)16-11-7-10-15(23-16)20(4,5)14-9-6-8-13(22-14)17(26)27;1-17(2,14-8-4-6-11(23-14)16(26)27)13-7-3-5-10(22-13)12-9-15(25-24-12)18(19,20)21;1-17(2,12-6-3-5-11(22-12)16(26)27)13-7-4-8-15(23-13)25-10-9-14(24-25)18(19,20)21;1-18(2,13-7-4-6-12(20-13)17(24)25)14-8-5-9-16(21-14)23-11-10-15(19-3)22-23;1-17(2,13-9-5-7-11(20-13)15(24)25)12-8-4-6-10(19-12)14-21-16(18-3)23-22-14;;;;;/h6-11H,1-5H3,(H,26,27);3-9H,1-2H3,(H2,22,24,25,26,27);3-9H,1-2H3,(H,26,27);4-10H,1-2H3,(H,24,25);4-9H,1-2H3,(H2,19,21,22,23,24,25);;;;;/q-1;;2*-1;;;;;;+2/p-3
InChIKeyMGSASPVRIGOJHK-UHFFFAOYSA-K
MW2771.21 g/mol
LogP15.70
Rot. Bonds20

About CID 158933661

CID 158933661 (PubChem CID 158933661) has the molecular formula C91H76F6N24O9Pt5S-4 and a molecular weight of 2771.21 g/mol.

Molecular Properties

Compound NameCID 158933661
PubChem CID158933661
Molecular FormulaC91H76F6N24O9Pt5S-4
Molecular Weight2771.21 g/mol
Exact Mass2769.41
IUPAC Name—
SMILESCC(C)(C)c1n[c-]n(-c2cccc(C(C)(C)c3cccc(C(=O)O)n3)n2)n1.CC(C)(c1cccc(C(=O)O)n1)c1cccc(-c2cc(C(F)(F)F)n[n-]2)n1.CC(C)(c1cccc(C(=O)O)n1)c1cccc(-n2[c-]cc(C(F)(F)F)n2)n1.[C-]#[N+]c1c[c-]n(-c2cccc(C(C)(C)c3cccc(C(=O)[S-])n3)n2)n1.[C-]#[N+]c1n[n-]c(-c2cccc(C(C)(C)c3cccc(C(=O)O)n3)n2)n1.[Pt+2].[Pt].[Pt].[Pt].[Pt]
InChIInChI=1S/C20H22N5O2.C18H15F3N4O2.C18H14F3N4O2.C18H14N5OS.C17H14N6O2.5Pt/c1-19(2,3)18-21-12-25(24-18)16-11-7-10-15(23-16)20(4,5)14-9-6-8-13(22-14)17(26)27;1-17(2,14-8-4-6-11(23-14)16(26)27)13-7-3-5-10(22-13)12-9-15(25-24-12)18(19,20)21;1-17(2,12-6-3-5-11(22-12)16(26)27)13-7-4-8-15(23-13)25-10-9-14(24-25)18(19,20)21;1-18(2,13-7-4-6-12(20-13)17(24)25)14-8-5-9-16(21-14)23-11-10-15(19-3)22-23;1-17(2,13-9-5-7-11(20-13)15(24)25)12-8-4-6-10(19-12)14-21-16(18-3)23-22-14;;;;;/h6-11H,1-5H3,(H,26,27);3-9H,1-2H3,(H2,22,24,25,26,27);3-9H,1-2H3,(H,26,27);4-10H,1-2H3,(H,24,25);4-9H,1-2H3,(H2,19,21,22,23,24,25);;;;;/q-1;;2*-1;;;;;;+2/p-3
InChIKeyMGSASPVRIGOJHK-UHFFFAOYSA-K
XLogP15.70
TPSA437.11 Ų
H-Bond Donors4
H-Bond Acceptors26
Rotatable Bonds20
Heavy Atoms136
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002771.21
LogP ≤ 515.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158933661?
The IUPAC name of CID 158933661 (CID 158933661) is not available.
What is the SMILES notation for CID 158933661?
The canonical SMILES for CID 158933661 is CC(C)(C)c1n[c-]n(-c2cccc(C(C)(C)c3cccc(C(=O)O)n3)n2)n1.CC(C)(c1cccc(C(=O)O)n1)c1cccc(-c2cc(C(F)(F)F)n[n-]2)n1.CC(C)(c1cccc(C(=O)O)n1)c1cccc(-n2[c-]cc(C(F)(F)F)n2)n1.[C-]#[N+]c1c[c-]n(-c2cccc(C(C)(C)c3cccc(C(=O)[S-])n3)n2)n1.[C-]#[N+]c1n[n-]c(-c2cccc(C(C)(C)c3cccc(C(=O)O)n3)n2)n1.[Pt+2].[Pt].[Pt].[Pt].[Pt].
What is the InChIKey of CID 158933661?
The InChIKey is MGSASPVRIGOJHK-UHFFFAOYSA-K. The full InChI is InChI=1S/C20H22N5O2.C18H15F3N4O2.C18H14F3N4O2.C18H14N5OS.C17H14N6O2.5Pt/c1-19(2,3)18-21-12-25(24-18)16-11-7-10-15(23-16)20(4,5)14-9-6-8-13(22-14)17(26)27;1-17(2,14-8-4-6-11(23-14)16(26)27)13-7-3-5-10(22-13)12-9-15(25-24-12)18(19,20)21;1-17(2,12-6-3-5-11(22-12)16(26)27)13-7-4-8-15(23-13)25-10-9-14(24-25)18(19,20)21;1-18(2,13-7-4-6-12(20-13)17(24)25)14-8-5-9-16(21-14)23-11-10-15(19-3)22-23;1-17(2,13-9-5-7-11(20-13)15(24)25)12-8-4-6-10(19-12)14-21-16(18-3)23-22-14;;;;;/h6-11H,1-5H3,(H,26,27);3-9H,1-2H3,(H2,22,24,25,26,27);3-9H,1-2H3,(H,26,27);4-10H,1-2H3,(H,24,25);4-9H,1-2H3,(H2,19,21,22,23,24,25);;;;;/q-1;;2*-1;;;;;;+2/p-3.
What are the key properties of CID 158933661?
CID 158933661 has a molecular weight of 2771.21 g/mol, XLogP of 15.70, 20 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158933661 is sourced from PubChem (CID 158933661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).