CID 159555157

C79H54AlF5N9O2Pt — CID 159555157

IUPAC—
SMILESCC(C)(c1cccc(-c2[c-]cc(F)nc2F)n1)c1cccc(-n2[c-]nc(C(F)(F)F)n2)n1.Cc1ccc2cccc(O[Al]Oc3ccc(-c4ccccc4)cc3)c2n1.[2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1cccc(-c2cccc(-n3c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c([2H])c([2H])c43)c2)c1.[Pt+2]
InChIInChI=1S/C36H24N2.C21H13F5N6.C12H10O.C10H9NO.Al.Pt/c1-5-19-33-29(15-1)30-16-2-6-20-34(30)37(33)27-13-9-11-25(23-27)26-12-10-14-28(24-26)38-35-21-7-3-17-31(35)32-18-4-8-22-36(32)38;1-20(2,14-6-3-5-13(28-14)12-9-10-16(22)30-18(12)23)15-7-4-8-17(29-15)32-11-27-19(31-32)21(24,25)26;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-7-5-6-8-3-2-4-9(12)10(8)11-7;;/h1-24H;3-8,10H,1-2H3;1-9,13H;2-6,12H,1H3;;/q;-2;;;2*+2/p-2/i1D,2D,3D,4D,5D,6D,7D,8D,15D,16D,17D,18D,19D,20D,21D,22D;;;;;
InChIKeyGYVRUNHTLOFBLC-VCVHXKQOSA-L
MW1494.51 g/mol
LogP19.09
Rot. Bonds12

About CID 159555157

CID 159555157 (PubChem CID 159555157) has the molecular formula C79H54AlF5N9O2Pt and a molecular weight of 1494.51 g/mol.

Molecular Properties

Compound NameCID 159555157
PubChem CID159555157
Molecular FormulaC79H54AlF5N9O2Pt
Molecular Weight1494.51 g/mol
Exact Mass1493.48
IUPAC Name—
SMILESCC(C)(c1cccc(-c2[c-]cc(F)nc2F)n1)c1cccc(-n2[c-]nc(C(F)(F)F)n2)n1.Cc1ccc2cccc(O[Al]Oc3ccc(-c4ccccc4)cc3)c2n1.[2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1cccc(-c2cccc(-n3c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c([2H])c([2H])c43)c2)c1.[Pt+2]
InChIInChI=1S/C36H24N2.C21H13F5N6.C12H10O.C10H9NO.Al.Pt/c1-5-19-33-29(15-1)30-16-2-6-20-34(30)37(33)27-13-9-11-25(23-27)26-12-10-14-28(24-26)38-35-21-7-3-17-31(35)32-18-4-8-22-36(32)38;1-20(2,14-6-3-5-13(28-14)12-9-10-16(22)30-18(12)23)15-7-4-8-17(29-15)32-11-27-19(31-32)21(24,25)26;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-7-5-6-8-3-2-4-9(12)10(8)11-7;;/h1-24H;3-8,10H,1-2H3;1-9,13H;2-6,12H,1H3;;/q;-2;;;2*+2/p-2/i1D,2D,3D,4D,5D,6D,7D,8D,15D,16D,17D,18D,19D,20D,21D,22D;;;;;
InChIKeyGYVRUNHTLOFBLC-VCVHXKQOSA-L
XLogP19.09
TPSA110.59 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001494.51
LogP ≤ 519.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159555157?
The IUPAC name of CID 159555157 (CID 159555157) is not available.
What is the SMILES notation for CID 159555157?
The canonical SMILES for CID 159555157 is CC(C)(c1cccc(-c2[c-]cc(F)nc2F)n1)c1cccc(-n2[c-]nc(C(F)(F)F)n2)n1.Cc1ccc2cccc(O[Al]Oc3ccc(-c4ccccc4)cc3)c2n1.[2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1cccc(-c2cccc(-n3c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c([2H])c([2H])c43)c2)c1.[Pt+2].
What is the InChIKey of CID 159555157?
The InChIKey is GYVRUNHTLOFBLC-VCVHXKQOSA-L. The full InChI is InChI=1S/C36H24N2.C21H13F5N6.C12H10O.C10H9NO.Al.Pt/c1-5-19-33-29(15-1)30-16-2-6-20-34(30)37(33)27-13-9-11-25(23-27)26-12-10-14-28(24-26)38-35-21-7-3-17-31(35)32-18-4-8-22-36(32)38;1-20(2,14-6-3-5-13(28-14)12-9-10-16(22)30-18(12)23)15-7-4-8-17(29-15)32-11-27-19(31-32)21(24,25)26;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-7-5-6-8-3-2-4-9(12)10(8)11-7;;/h1-24H;3-8,10H,1-2H3;1-9,13H;2-6,12H,1H3;;/q;-2;;;2*+2/p-2/i1D,2D,3D,4D,5D,6D,7D,8D,15D,16D,17D,18D,19D,20D,21D,22D;;;;;.
What are the key properties of CID 159555157?
CID 159555157 has a molecular weight of 1494.51 g/mol, XLogP of 19.09, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159555157 is sourced from PubChem (CID 159555157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).