CID 159045215

C98H71AlF7IrN14O2Pt-2 — CID 159045215

IUPAC—
SMILESCc1ccc2cccc(O[Al]Oc3ccc(-c4ccccc4)cc3)c2n1.Cc1ccnc(-c2[c-]cc(F)cc2F)c1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[C-]#[N+]c1c(F)c[c-]c(-c2cccc(C(C)(C)c3cccc(-n4[c-]nc(C(C)C)n4)n3)n2)c1F.[Ir].[Pt+2].c1ccc2c(c1)ccn2-c1cc(-n2ccc3ccccc32)cc(-n2ccc3ccccc32)c1
InChIInChI=1S/C30H21N3.C25H20F2N6.C12H8F2N.C12H10O.C10H9NO.C9H5F3N3.Al.Ir.Pt/c1-4-10-28-22(7-1)13-16-31(28)25-19-26(32-17-14-23-8-2-5-11-29(23)32)21-27(20-25)33-18-15-24-9-3-6-12-30(24)33;1-15(2)24-29-14-33(32-24)21-11-7-10-20(31-21)25(3,4)19-9-6-8-18(30-19)16-12-13-17(26)23(28-5)22(16)27;1-8-4-5-15-12(6-8)10-3-2-9(13)7-11(10)14;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;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;;;/h1-21H;6-11,13,15H,1-4H3;2,4-7H,1H3;1-9,13H;2-6,12H,1H3;1-5H;;;/q;-2;-1;;;-1;+2;;+2/p-2
InChIKeyJFUMUQJPDZDQJT-UHFFFAOYSA-L
MW2024.00 g/mol
LogP23.57
Rot. Bonds15

About CID 159045215

CID 159045215 (PubChem CID 159045215) has the molecular formula C98H71AlF7IrN14O2Pt-2 and a molecular weight of 2024.00 g/mol.

Molecular Properties

Compound NameCID 159045215
PubChem CID159045215
Molecular FormulaC98H71AlF7IrN14O2Pt-2
Molecular Weight2024.00 g/mol
Exact Mass2023.49
IUPAC Name—
SMILESCc1ccc2cccc(O[Al]Oc3ccc(-c4ccccc4)cc3)c2n1.Cc1ccnc(-c2[c-]cc(F)cc2F)c1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[C-]#[N+]c1c(F)c[c-]c(-c2cccc(C(C)(C)c3cccc(-n4[c-]nc(C(C)C)n4)n3)n2)c1F.[Ir].[Pt+2].c1ccc2c(c1)ccn2-c1cc(-n2ccc3ccccc32)cc(-n2ccc3ccccc32)c1
InChIInChI=1S/C30H21N3.C25H20F2N6.C12H8F2N.C12H10O.C10H9NO.C9H5F3N3.Al.Ir.Pt/c1-4-10-28-22(7-1)13-16-31(28)25-19-26(32-17-14-23-8-2-5-11-29(23)32)21-27(20-25)33-18-15-24-9-3-6-12-30(24)33;1-15(2)24-29-14-33(32-24)21-11-7-10-20(31-21)25(3,4)19-9-6-8-18(30-19)16-12-13-17(26)23(28-5)22(16)27;1-8-4-5-15-12(6-8)10-3-2-9(13)7-11(10)14;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;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;;;/h1-21H;6-11,13,15H,1-4H3;2,4-7H,1H3;1-9,13H;2-6,12H,1H3;1-5H;;;/q;-2;-1;;;-1;+2;;+2/p-2
InChIKeyJFUMUQJPDZDQJT-UHFFFAOYSA-L
XLogP23.57
TPSA159.76 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002024.00
LogP ≤ 523.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 159045215?
The IUPAC name of CID 159045215 (CID 159045215) is not available.
What is the SMILES notation for CID 159045215?
The canonical SMILES for CID 159045215 is Cc1ccc2cccc(O[Al]Oc3ccc(-c4ccccc4)cc3)c2n1.Cc1ccnc(-c2[c-]cc(F)cc2F)c1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[C-]#[N+]c1c(F)c[c-]c(-c2cccc(C(C)(C)c3cccc(-n4[c-]nc(C(C)C)n4)n3)n2)c1F.[Ir].[Pt+2].c1ccc2c(c1)ccn2-c1cc(-n2ccc3ccccc32)cc(-n2ccc3ccccc32)c1.
What is the InChIKey of CID 159045215?
The InChIKey is JFUMUQJPDZDQJT-UHFFFAOYSA-L. The full InChI is InChI=1S/C30H21N3.C25H20F2N6.C12H8F2N.C12H10O.C10H9NO.C9H5F3N3.Al.Ir.Pt/c1-4-10-28-22(7-1)13-16-31(28)25-19-26(32-17-14-23-8-2-5-11-29(23)32)21-27(20-25)33-18-15-24-9-3-6-12-30(24)33;1-15(2)24-29-14-33(32-24)21-11-7-10-20(31-21)25(3,4)19-9-6-8-18(30-19)16-12-13-17(26)23(28-5)22(16)27;1-8-4-5-15-12(6-8)10-3-2-9(13)7-11(10)14;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;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;;;/h1-21H;6-11,13,15H,1-4H3;2,4-7H,1H3;1-9,13H;2-6,12H,1H3;1-5H;;;/q;-2;-1;;;-1;+2;;+2/p-2.
What are the key properties of CID 159045215?
CID 159045215 has a molecular weight of 2024.00 g/mol, XLogP of 23.57, 15 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159045215 is sourced from PubChem (CID 159045215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).