CID 159311765

C128H90AlF10Ir2N18O5PPt2-3 — CID 159311765

IUPAC—
SMILESCC(C)(c1cccc(-n2[c-]cc(C(F)(F)F)n2)n1)c1cccc(-n2[c-]cc(C(F)(F)F)n2)n1.O=C(O)c1ccccn1.[AlH]Oc1cccc2cccnc12.[C-]#[N+]c1c(F)c[c-]c(-c2cccc(C(C)(C)c3cccc(C(=O)O)n3)n2)c1F.[C-]#[N+]c1c(F)c[c-]c(-c2ccccn2)c1F.[H]/P=N/[2H].[Ir].[Ir].[Pt+2].[Pt].[c-]1ccccc1-c1nccn1-c1ccccc1.c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1
InChIInChI=1S/C44H32N2.C21H14F6N6.C21H14F2N3O2.C15H11N2.C12H5F2N2.C9H7NO.C6H5NO2.Al.2Ir.H2NP.2Pt.H/c1-3-17-37(18-4-1)45(43-23-11-15-35-13-7-9-21-41(35)43)39-29-25-33(26-30-39)34-27-31-40(32-28-34)46(38-19-5-2-6-20-38)44-24-12-16-36-14-8-10-22-42(36)44;1-19(2,13-5-3-7-17(28-13)32-11-9-15(30-32)20(22,23)24)14-6-4-8-18(29-14)33-12-10-16(31-33)21(25,26)27;1-21(2,17-9-5-7-15(26-17)20(27)28)16-8-4-6-14(25-16)12-10-11-13(22)19(24-3)18(12)23;1-3-7-13(8-4-1)15-16-11-12-17(15)14-9-5-2-6-10-14;1-15-12-9(13)6-5-8(11(12)14)10-4-2-3-7-16-10;11-8-5-1-3-7-4-2-6-10-9(7)8;8-6(9)5-3-1-2-4-7-5;;;;1-2;;;/h1-32H;3-10H,1-2H3;4-9,11H,1-2H3,(H,27,28);1-7,9-12H;2-4,6-7H;1-6,11H;1-4H,(H,8,9);;;;1-2H;;;/q;-2;3*-1;;;+1;;;;;+2;/p-1/i/hD
InChIKeyBVCMBVYUQXFPNZ-DYCDLGHISA-M
MW2983.78 g/mol
LogP32.02
Rot. Bonds20

About CID 159311765

CID 159311765 (PubChem CID 159311765) has the molecular formula C128H90AlF10Ir2N18O5PPt2-3 and a molecular weight of 2983.78 g/mol.

Molecular Properties

Compound NameCID 159311765
PubChem CID159311765
Molecular FormulaC128H90AlF10Ir2N18O5PPt2-3
Molecular Weight2983.78 g/mol
Exact Mass2983.54
IUPAC Name—
SMILESCC(C)(c1cccc(-n2[c-]cc(C(F)(F)F)n2)n1)c1cccc(-n2[c-]cc(C(F)(F)F)n2)n1.O=C(O)c1ccccn1.[AlH]Oc1cccc2cccnc12.[C-]#[N+]c1c(F)c[c-]c(-c2cccc(C(C)(C)c3cccc(C(=O)O)n3)n2)c1F.[C-]#[N+]c1c(F)c[c-]c(-c2ccccn2)c1F.[H]/P=N/[2H].[Ir].[Ir].[Pt+2].[Pt].[c-]1ccccc1-c1nccn1-c1ccccc1.c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1
InChIInChI=1S/C44H32N2.C21H14F6N6.C21H14F2N3O2.C15H11N2.C12H5F2N2.C9H7NO.C6H5NO2.Al.2Ir.H2NP.2Pt.H/c1-3-17-37(18-4-1)45(43-23-11-15-35-13-7-9-21-41(35)43)39-29-25-33(26-30-39)34-27-31-40(32-28-34)46(38-19-5-2-6-20-38)44-24-12-16-36-14-8-10-22-42(36)44;1-19(2,13-5-3-7-17(28-13)32-11-9-15(30-32)20(22,23)24)14-6-4-8-18(29-14)33-12-10-16(31-33)21(25,26)27;1-21(2,17-9-5-7-15(26-17)20(27)28)16-8-4-6-14(25-16)12-10-11-13(22)19(24-3)18(12)23;1-3-7-13(8-4-1)15-16-11-12-17(15)14-9-5-2-6-10-14;1-15-12-9(13)6-5-8(11(12)14)10-4-2-3-7-16-10;11-8-5-1-3-7-4-2-6-10-9(7)8;8-6(9)5-3-1-2-4-7-5;;;;1-2;;;/h1-32H;3-10H,1-2H3;4-9,11H,1-2H3,(H,27,28);1-7,9-12H;2-4,6-7H;1-6,11H;1-4H,(H,8,9);;;;1-2H;;;/q;-2;3*-1;;;+1;;;;;+2;/p-1/i/hD
InChIKeyBVCMBVYUQXFPNZ-DYCDLGHISA-M
XLogP32.02
TPSA266.57 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds20
Heavy Atoms167
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002983.78
LogP ≤ 532.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 159311765?
The IUPAC name of CID 159311765 (CID 159311765) is not available.
What is the SMILES notation for CID 159311765?
The canonical SMILES for CID 159311765 is CC(C)(c1cccc(-n2[c-]cc(C(F)(F)F)n2)n1)c1cccc(-n2[c-]cc(C(F)(F)F)n2)n1.O=C(O)c1ccccn1.[AlH]Oc1cccc2cccnc12.[C-]#[N+]c1c(F)c[c-]c(-c2cccc(C(C)(C)c3cccc(C(=O)O)n3)n2)c1F.[C-]#[N+]c1c(F)c[c-]c(-c2ccccn2)c1F.[H]/P=N/[2H].[Ir].[Ir].[Pt+2].[Pt].[c-]1ccccc1-c1nccn1-c1ccccc1.c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1.
What is the InChIKey of CID 159311765?
The InChIKey is BVCMBVYUQXFPNZ-DYCDLGHISA-M. The full InChI is InChI=1S/C44H32N2.C21H14F6N6.C21H14F2N3O2.C15H11N2.C12H5F2N2.C9H7NO.C6H5NO2.Al.2Ir.H2NP.2Pt.H/c1-3-17-37(18-4-1)45(43-23-11-15-35-13-7-9-21-41(35)43)39-29-25-33(26-30-39)34-27-31-40(32-28-34)46(38-19-5-2-6-20-38)44-24-12-16-36-14-8-10-22-42(36)44;1-19(2,13-5-3-7-17(28-13)32-11-9-15(30-32)20(22,23)24)14-6-4-8-18(29-14)33-12-10-16(31-33)21(25,26)27;1-21(2,17-9-5-7-15(26-17)20(27)28)16-8-4-6-14(25-16)12-10-11-13(22)19(24-3)18(12)23;1-3-7-13(8-4-1)15-16-11-12-17(15)14-9-5-2-6-10-14;1-15-12-9(13)6-5-8(11(12)14)10-4-2-3-7-16-10;11-8-5-1-3-7-4-2-6-10-9(7)8;8-6(9)5-3-1-2-4-7-5;;;;1-2;;;/h1-32H;3-10H,1-2H3;4-9,11H,1-2H3,(H,27,28);1-7,9-12H;2-4,6-7H;1-6,11H;1-4H,(H,8,9);;;;1-2H;;;/q;-2;3*-1;;;+1;;;;;+2;/p-1/i/hD.
What are the key properties of CID 159311765?
CID 159311765 has a molecular weight of 2983.78 g/mol, XLogP of 32.02, 20 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159311765 is sourced from PubChem (CID 159311765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).