CID 159167845

C168H132F4Ir4Li2N23-7 — CID 159167845

IUPAC—
SMILESCC(C)(C)c1c[c-]n(-c2ccccn2)n1.CC(C)c1ccc2c(c1)c1ccc[c-]c1c1nccn21.Cc1cc2c3c(-c4ccccc4)cc[c-]c3c3ncc(-c4c(C(C)C)cc(C(C)C)cc4C(C)C)n3c2cc1C.Cc1cccc(C)c1C1C=CN=[N+]1c1[c-]ccc(C(F)(F)F)c1.Fc1c[c-]c2c(c1)c1ccccc1n1ccnc21.N#Cc1c[c-]c(-n2cccn2)cc1.[Ir].[Ir].[Ir].[Ir].[Li+].[Li+].[c-]1cccc2c1c1nc3ccccc3n1c1ccccc21.[c-]1cccc2c1c1nccn1c1ccccc21.[c-]1cccc2c1c1nccn1c1ccncc21.[c-]1ccccc1-n1cccn1
InChIInChI=1S/C38H39N2.C19H11N2.C18H15F3N2.C18H15N2.C15H8FN2.C15H9N2.C14H8N3.C12H14N3.C10H6N3.C9H7N2.4Ir.2Li/c1-22(2)28-19-31(23(3)4)37(32(20-28)24(5)6)35-21-39-38-30-16-12-15-29(27-13-10-9-11-14-27)36(30)33-17-25(7)26(8)18-34(33)40(35)38;1-2-9-15-13(7-1)14-8-3-5-11-17(14)21-18-12-6-4-10-16(18)20-19(15)21;1-12-5-3-6-13(2)17(12)16-9-10-22-23(16)15-8-4-7-14(11-15)18(19,20)21;1-12(2)13-7-8-17-16(11-13)14-5-3-4-6-15(14)18-19-9-10-20(17)18;16-10-5-6-12-13(9-10)11-3-1-2-4-14(11)18-8-7-17-15(12)18;1-2-7-13-11(5-1)12-6-3-4-8-14(12)17-10-9-16-15(13)17;1-2-4-11-10(3-1)12-9-15-6-5-13(12)17-8-7-16-14(11)17;1-12(2,3)10-7-9-15(14-10)11-6-4-5-8-13-11;11-8-9-2-4-10(5-3-9)13-7-1-6-12-13;1-2-5-9(6-3-1)11-8-4-7-10-11;;;;;;/h9-15,17-24H,1-8H3;1-8,10-12H;3-7,9-11,16H,1-2H3;3-5,7-12H,1-2H3;1-5,7-9H;1-6,8-10H;1-3,5-9H;4-8H,1-3H3;1-4,6-7H;1-5,7-8H;;;;;;/q2*-1;;7*-1;;;;;2*+1
InChIKeyIOAONXKAVRNXCN-UHFFFAOYSA-N
MW3331.81 g/mol
LogP34.84
Rot. Bonds11

About CID 159167845

CID 159167845 (PubChem CID 159167845) has the molecular formula C168H132F4Ir4Li2N23-7 and a molecular weight of 3331.81 g/mol.

Molecular Properties

Compound NameCID 159167845
PubChem CID159167845
Molecular FormulaC168H132F4Ir4Li2N23-7
Molecular Weight3331.81 g/mol
Exact Mass3332.98
IUPAC Name—
SMILESCC(C)(C)c1c[c-]n(-c2ccccn2)n1.CC(C)c1ccc2c(c1)c1ccc[c-]c1c1nccn21.Cc1cc2c3c(-c4ccccc4)cc[c-]c3c3ncc(-c4c(C(C)C)cc(C(C)C)cc4C(C)C)n3c2cc1C.Cc1cccc(C)c1C1C=CN=[N+]1c1[c-]ccc(C(F)(F)F)c1.Fc1c[c-]c2c(c1)c1ccccc1n1ccnc21.N#Cc1c[c-]c(-n2cccn2)cc1.[Ir].[Ir].[Ir].[Ir].[Li+].[Li+].[c-]1cccc2c1c1nc3ccccc3n1c1ccccc21.[c-]1cccc2c1c1nccn1c1ccccc21.[c-]1cccc2c1c1nccn1c1ccncc21.[c-]1ccccc1-n1cccn1
InChIInChI=1S/C38H39N2.C19H11N2.C18H15F3N2.C18H15N2.C15H8FN2.C15H9N2.C14H8N3.C12H14N3.C10H6N3.C9H7N2.4Ir.2Li/c1-22(2)28-19-31(23(3)4)37(32(20-28)24(5)6)35-21-39-38-30-16-12-15-29(27-13-10-9-11-14-27)36(30)33-17-25(7)26(8)18-34(33)40(35)38;1-2-9-15-13(7-1)14-8-3-5-11-17(14)21-18-12-6-4-10-16(18)20-19(15)21;1-12-5-3-6-13(2)17(12)16-9-10-22-23(16)15-8-4-7-14(11-15)18(19,20)21;1-12(2)13-7-8-17-16(11-13)14-5-3-4-6-15(14)18-19-9-10-20(17)18;16-10-5-6-12-13(9-10)11-3-1-2-4-14(11)18-8-7-17-15(12)18;1-2-7-13-11(5-1)12-6-3-4-8-14(12)17-10-9-16-15(13)17;1-2-4-11-10(3-1)12-9-15-6-5-13(12)17-8-7-16-14(11)17;1-12(2,3)10-7-9-15(14-10)11-6-4-5-8-13-11;11-8-9-2-4-10(5-3-9)13-7-1-6-12-13;1-2-5-9(6-3-1)11-8-4-7-10-11;;;;;;/h9-15,17-24H,1-8H3;1-8,10-12H;3-7,9-11,16H,1-2H3;3-5,7-12H,1-2H3;1-5,7-9H;1-6,8-10H;1-3,5-9H;4-8H,1-3H3;1-4,6-7H;1-5,7-8H;;;;;;/q2*-1;;7*-1;;;;;2*+1
InChIKeyIOAONXKAVRNXCN-UHFFFAOYSA-N
XLogP34.84
TPSA222.20 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds11
Heavy Atoms201
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003331.81
LogP ≤ 534.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159167845?
The IUPAC name of CID 159167845 (CID 159167845) is not available.
What is the SMILES notation for CID 159167845?
The canonical SMILES for CID 159167845 is CC(C)(C)c1c[c-]n(-c2ccccn2)n1.CC(C)c1ccc2c(c1)c1ccc[c-]c1c1nccn21.Cc1cc2c3c(-c4ccccc4)cc[c-]c3c3ncc(-c4c(C(C)C)cc(C(C)C)cc4C(C)C)n3c2cc1C.Cc1cccc(C)c1C1C=CN=[N+]1c1[c-]ccc(C(F)(F)F)c1.Fc1c[c-]c2c(c1)c1ccccc1n1ccnc21.N#Cc1c[c-]c(-n2cccn2)cc1.[Ir].[Ir].[Ir].[Ir].[Li+].[Li+].[c-]1cccc2c1c1nc3ccccc3n1c1ccccc21.[c-]1cccc2c1c1nccn1c1ccccc21.[c-]1cccc2c1c1nccn1c1ccncc21.[c-]1ccccc1-n1cccn1.
What is the InChIKey of CID 159167845?
The InChIKey is IOAONXKAVRNXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39N2.C19H11N2.C18H15F3N2.C18H15N2.C15H8FN2.C15H9N2.C14H8N3.C12H14N3.C10H6N3.C9H7N2.4Ir.2Li/c1-22(2)28-19-31(23(3)4)37(32(20-28)24(5)6)35-21-39-38-30-16-12-15-29(27-13-10-9-11-14-27)36(30)33-17-25(7)26(8)18-34(33)40(35)38;1-2-9-15-13(7-1)14-8-3-5-11-17(14)21-18-12-6-4-10-16(18)20-19(15)21;1-12-5-3-6-13(2)17(12)16-9-10-22-23(16)15-8-4-7-14(11-15)18(19,20)21;1-12(2)13-7-8-17-16(11-13)14-5-3-4-6-15(14)18-19-9-10-20(17)18;16-10-5-6-12-13(9-10)11-3-1-2-4-14(11)18-8-7-17-15(12)18;1-2-7-13-11(5-1)12-6-3-4-8-14(12)17-10-9-16-15(13)17;1-2-4-11-10(3-1)12-9-15-6-5-13(12)17-8-7-16-14(11)17;1-12(2,3)10-7-9-15(14-10)11-6-4-5-8-13-11;11-8-9-2-4-10(5-3-9)13-7-1-6-12-13;1-2-5-9(6-3-1)11-8-4-7-10-11;;;;;;/h9-15,17-24H,1-8H3;1-8,10-12H;3-7,9-11,16H,1-2H3;3-5,7-12H,1-2H3;1-5,7-9H;1-6,8-10H;1-3,5-9H;4-8H,1-3H3;1-4,6-7H;1-5,7-8H;;;;;;/q2*-1;;7*-1;;;;;2*+1.
What are the key properties of CID 159167845?
CID 159167845 has a molecular weight of 3331.81 g/mol, XLogP of 34.84, 11 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159167845 is sourced from PubChem (CID 159167845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).