CID 159167845

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 Name	CID 159167845
PubChem CID	159167845
Molecular Formula	C168H132F4Ir4Li2N23-7
Molecular Weight	3331.81 g/mol
Exact Mass	3332.98
IUPAC Name	—
SMILES	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
InChI	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
InChIKey	IOAONXKAVRNXCN-UHFFFAOYSA-N
XLogP	34.84
TPSA	222.20 Å²
H-Bond Donors
H-Bond Acceptors	22
Rotatable Bonds	11
Heavy Atoms	201
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3331.81
LogP ≤ 5	34.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

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'}

Related Compounds

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).