CID 160954759

C152H110ClF4Ir3Li2MgN21-6 — CID 160954759

IUPAC—
SMILESCc1cc2c3c(-c4ccccc4)cc[c-]c3c3ncc(-c4c(C(C)C)cc(C(C)C)cc4C(C)C)n3c2cc1C.Cc1cccc(C)c1-n1ccnc1-c1[c-]ccc(C(F)(F)F)c1.Fc1c[c-]c2c(c1)c1ccccc1n1ccnc21.N#Cc1c[c-]c(-n2cccn2)cc1.[Cl-].[Ir].[Ir].[Ir].[Li+].[Li+].[Mg+2].[c-]1cccc2c1c1nc3ccccc3n1c1ccccc21.[c-]1cccc2c1c1nccn1c1ccccc21.[c-]1cccc2c1c1nccn1c1ccncc21.[c-]1cccc2c1c1nccn1c1cnccc21.[c-]1ccccc1-n1cccn1
InChIInChI=1S/C38H39N2.C19H11N2.C18H14F3N2.C15H8FN2.C15H9N2.2C14H8N3.C10H6N3.C9H7N2.ClH.3Ir.2Li.Mg/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)16(12)23-10-9-22-17(23)14-7-4-8-15(11-14)18(19,20)21;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;1-2-4-12-10(3-1)11-5-6-15-9-13(11)17-8-7-16-14(12)17;1-2-4-11-10(3-1)12-9-15-6-5-13(12)17-8-7-16-14(11)17;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;3-6,8-11H,1-2H3;1-5,7-9H;1-6,8-10H;2*1-3,5-9H;1-4,6-7H;1-5,7-8H;1H;;;;;;/q9*-1;;;;;2*+1;+2/p-1
InChIKeyDZMXAUUEEGLZBK-UHFFFAOYSA-M
MW2956.98 g/mol
LogP26.86
Rot. Bonds9

About CID 160954759

CID 160954759 (PubChem CID 160954759) has the molecular formula C152H110ClF4Ir3Li2MgN21-6 and a molecular weight of 2956.98 g/mol.

Molecular Properties

Compound NameCID 160954759
PubChem CID160954759
Molecular FormulaC152H110ClF4Ir3Li2MgN21-6
Molecular Weight2956.98 g/mol
Exact Mass2956.80
IUPAC Name—
SMILESCc1cc2c3c(-c4ccccc4)cc[c-]c3c3ncc(-c4c(C(C)C)cc(C(C)C)cc4C(C)C)n3c2cc1C.Cc1cccc(C)c1-n1ccnc1-c1[c-]ccc(C(F)(F)F)c1.Fc1c[c-]c2c(c1)c1ccccc1n1ccnc21.N#Cc1c[c-]c(-n2cccn2)cc1.[Cl-].[Ir].[Ir].[Ir].[Li+].[Li+].[Mg+2].[c-]1cccc2c1c1nc3ccccc3n1c1ccccc21.[c-]1cccc2c1c1nccn1c1ccccc21.[c-]1cccc2c1c1nccn1c1ccncc21.[c-]1cccc2c1c1nccn1c1cnccc21.[c-]1ccccc1-n1cccn1
InChIInChI=1S/C38H39N2.C19H11N2.C18H14F3N2.C15H8FN2.C15H9N2.2C14H8N3.C10H6N3.C9H7N2.ClH.3Ir.2Li.Mg/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)16(12)23-10-9-22-17(23)14-7-4-8-15(11-14)18(19,20)21;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;1-2-4-12-10(3-1)11-5-6-15-9-13(11)17-8-7-16-14(12)17;1-2-4-11-10(3-1)12-9-15-6-5-13(12)17-8-7-16-14(11)17;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;3-6,8-11H,1-2H3;1-5,7-9H;1-6,8-10H;2*1-3,5-9H;1-4,6-7H;1-5,7-8H;1H;;;;;;/q9*-1;;;;;2*+1;+2/p-1
InChIKeyDZMXAUUEEGLZBK-UHFFFAOYSA-M
XLogP26.86
TPSA206.83 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds9
Heavy Atoms184
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002956.98
LogP ≤ 526.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 160954759?
The IUPAC name of CID 160954759 (CID 160954759) is not available.
What is the SMILES notation for CID 160954759?
The canonical SMILES for CID 160954759 is Cc1cc2c3c(-c4ccccc4)cc[c-]c3c3ncc(-c4c(C(C)C)cc(C(C)C)cc4C(C)C)n3c2cc1C.Cc1cccc(C)c1-n1ccnc1-c1[c-]ccc(C(F)(F)F)c1.Fc1c[c-]c2c(c1)c1ccccc1n1ccnc21.N#Cc1c[c-]c(-n2cccn2)cc1.[Cl-].[Ir].[Ir].[Ir].[Li+].[Li+].[Mg+2].[c-]1cccc2c1c1nc3ccccc3n1c1ccccc21.[c-]1cccc2c1c1nccn1c1ccccc21.[c-]1cccc2c1c1nccn1c1ccncc21.[c-]1cccc2c1c1nccn1c1cnccc21.[c-]1ccccc1-n1cccn1.
What is the InChIKey of CID 160954759?
The InChIKey is DZMXAUUEEGLZBK-UHFFFAOYSA-M. The full InChI is InChI=1S/C38H39N2.C19H11N2.C18H14F3N2.C15H8FN2.C15H9N2.2C14H8N3.C10H6N3.C9H7N2.ClH.3Ir.2Li.Mg/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)16(12)23-10-9-22-17(23)14-7-4-8-15(11-14)18(19,20)21;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;1-2-4-12-10(3-1)11-5-6-15-9-13(11)17-8-7-16-14(12)17;1-2-4-11-10(3-1)12-9-15-6-5-13(12)17-8-7-16-14(11)17;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;3-6,8-11H,1-2H3;1-5,7-9H;1-6,8-10H;2*1-3,5-9H;1-4,6-7H;1-5,7-8H;1H;;;;;;/q9*-1;;;;;2*+1;+2/p-1.
What are the key properties of CID 160954759?
CID 160954759 has a molecular weight of 2956.98 g/mol, XLogP of 26.86, 9 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160954759 is sourced from PubChem (CID 160954759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).