CID 157294579

C91H88F6N24O2Pt4Si — CID 157294579

IUPAC—
SMILESCC(C)(C)c1nc(F)[c-]n1-c1cccc(C(C)(C)c2cccc(-n3[c-]c(F)nc3C(C)(C)C)n2)n1.COc1nc[c-]n1-c1cccc(C(C)(C)c2cccc(-n3[c-]cnc3OC)n2)n1.C[Si](C)(c1cccc(-n2[c-]cnc2F)n1)c1cccc(-n2[c-]cnc2F)n1.Cc1nc2[c-]n1-c1cccc(n1)C(F)(F)c1cccc(n1)-n1[c-]c(nc1C)C(C)(C)C2(C)C.[Pt+2].[Pt+2].[Pt+2].[Pt+2]
InChIInChI=1S/C27H30F2N6.C25H24F2N6.C21H20N6O2.C18H14F2N6Si.4Pt/c1-25(2,3)23-32-19(28)15-34(23)21-13-9-11-17(30-21)27(7,8)18-12-10-14-22(31-18)35-16-20(29)33-24(35)26(4,5)6;1-15-28-19-13-32(15)21-11-7-9-17(30-21)25(26,27)18-10-8-12-22(31-18)33-14-20(29-16(33)2)24(5,6)23(19,3)4;1-21(2,15-7-5-9-17(24-15)26-13-11-22-19(26)28-3)16-8-6-10-18(25-16)27-14-12-23-20(27)29-4;1-27(2,15-7-3-5-13(23-15)25-11-9-21-17(25)19)16-8-4-6-14(24-16)26-12-10-22-18(26)20;;;;/h9-14H,1-8H3;7-12H,1-6H3;5-12H,1-4H3;3-10H,1-2H3;;;;/q4*-2;4*+2
InChIKeyCKVAHFXAXMSIFU-UHFFFAOYSA-N
MW2472.26 g/mol
LogP14.75
Rot. Bonds14

About CID 157294579

CID 157294579 (PubChem CID 157294579) has the molecular formula C91H88F6N24O2Pt4Si and a molecular weight of 2472.26 g/mol.

Molecular Properties

Compound NameCID 157294579
PubChem CID157294579
Molecular FormulaC91H88F6N24O2Pt4Si
Molecular Weight2472.26 g/mol
Exact Mass2470.58
IUPAC Name—
SMILESCC(C)(C)c1nc(F)[c-]n1-c1cccc(C(C)(C)c2cccc(-n3[c-]c(F)nc3C(C)(C)C)n2)n1.COc1nc[c-]n1-c1cccc(C(C)(C)c2cccc(-n3[c-]cnc3OC)n2)n1.C[Si](C)(c1cccc(-n2[c-]cnc2F)n1)c1cccc(-n2[c-]cnc2F)n1.Cc1nc2[c-]n1-c1cccc(n1)C(F)(F)c1cccc(n1)-n1[c-]c(nc1C)C(C)(C)C2(C)C.[Pt+2].[Pt+2].[Pt+2].[Pt+2]
InChIInChI=1S/C27H30F2N6.C25H24F2N6.C21H20N6O2.C18H14F2N6Si.4Pt/c1-25(2,3)23-32-19(28)15-34(23)21-13-9-11-17(30-21)27(7,8)18-12-10-14-22(31-18)35-16-20(29)33-24(35)26(4,5)6;1-15-28-19-13-32(15)21-11-7-9-17(30-21)25(26,27)18-10-8-12-22(31-18)33-14-20(29-16(33)2)24(5,6)23(19,3)4;1-21(2,15-7-5-9-17(24-15)26-13-11-22-19(26)28-3)16-8-6-10-18(25-16)27-14-12-23-20(27)29-4;1-27(2,15-7-3-5-13(23-15)25-11-9-21-17(25)19)16-8-4-6-14(24-16)26-12-10-22-18(26)20;;;;/h9-14H,1-8H3;7-12H,1-6H3;5-12H,1-4H3;3-10H,1-2H3;;;;/q4*-2;4*+2
InChIKeyCKVAHFXAXMSIFU-UHFFFAOYSA-N
XLogP14.75
TPSA264.14 Ų
H-Bond Donors
H-Bond Acceptors26
Rotatable Bonds14
Heavy Atoms128
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002472.26
LogP ≤ 514.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 157294579?
The IUPAC name of CID 157294579 (CID 157294579) is not available.
What is the SMILES notation for CID 157294579?
The canonical SMILES for CID 157294579 is CC(C)(C)c1nc(F)[c-]n1-c1cccc(C(C)(C)c2cccc(-n3[c-]c(F)nc3C(C)(C)C)n2)n1.COc1nc[c-]n1-c1cccc(C(C)(C)c2cccc(-n3[c-]cnc3OC)n2)n1.C[Si](C)(c1cccc(-n2[c-]cnc2F)n1)c1cccc(-n2[c-]cnc2F)n1.Cc1nc2[c-]n1-c1cccc(n1)C(F)(F)c1cccc(n1)-n1[c-]c(nc1C)C(C)(C)C2(C)C.[Pt+2].[Pt+2].[Pt+2].[Pt+2].
What is the InChIKey of CID 157294579?
The InChIKey is CKVAHFXAXMSIFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N6.C25H24F2N6.C21H20N6O2.C18H14F2N6Si.4Pt/c1-25(2,3)23-32-19(28)15-34(23)21-13-9-11-17(30-21)27(7,8)18-12-10-14-22(31-18)35-16-20(29)33-24(35)26(4,5)6;1-15-28-19-13-32(15)21-11-7-9-17(30-21)25(26,27)18-10-8-12-22(31-18)33-14-20(29-16(33)2)24(5,6)23(19,3)4;1-21(2,15-7-5-9-17(24-15)26-13-11-22-19(26)28-3)16-8-6-10-18(25-16)27-14-12-23-20(27)29-4;1-27(2,15-7-3-5-13(23-15)25-11-9-21-17(25)19)16-8-4-6-14(24-16)26-12-10-22-18(26)20;;;;/h9-14H,1-8H3;7-12H,1-6H3;5-12H,1-4H3;3-10H,1-2H3;;;;/q4*-2;4*+2.
What are the key properties of CID 157294579?
CID 157294579 has a molecular weight of 2472.26 g/mol, XLogP of 14.75, 14 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157294579 is sourced from PubChem (CID 157294579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).