CID 157119212

C212H137F12Ir6N19O-6 — CID 157119212

IUPAC—
SMILESCc1cc(C)c(-c2cc3c4ccccc4c4ccc[c-]c4n3n2)c(C)c1.Cc1cc(C)c(-c2cc[c-]c3c4ncoc4c4ccccc4c23)c(C)c1.Cc1cc(C)c(-c2cn3c4ccccc4c4ccccc4c3n2)c(C)c1.Cn1cnc2c3[c-]ccc(-c4ccccc4)c3c3ccccc3c21.FC(F)(F)c1[c-]c2c(c(C(F)(F)F)c1)c1ccccc1c1ccnn21.FC(F)(F)c1cc(C(F)(F)F)c2c3ccccc3n3ccnc3c2c1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccc2c3ccccc3c3cccc4c3c2c1n1nccc41.[c-]1ccc2c3ccccc3c3cccc4c3c2c1n1nccc41.c1ccc(-c2ccc3c(c2)c2ccccc2c2nccn32)cc1.c1ccc(-c2ccc3c(c2)c2ccccc2c2nccn32)cc1
InChIInChI=1S/C24H20N2.C24H19N2.C24H18NO.C22H15N2.2C21H11N2.2C21H14N2.C17H8F6N2.C17H7F6N2.6Ir/c1-15-12-16(2)23(17(3)13-15)21-14-26-22-11-7-6-9-19(22)18-8-4-5-10-20(18)24(26)25-21;1-15-12-16(2)24(17(3)13-15)21-14-23-20-10-5-4-8-18(20)19-9-6-7-11-22(19)26(23)25-21;1-14-11-15(2)21(16(3)12-14)19-9-6-10-20-22(19)17-7-4-5-8-18(17)24-23(20)25-13-26-24;1-24-14-23-21-19-13-7-12-16(15-8-3-2-4-9-15)20(19)17-10-5-6-11-18(17)22(21)24;2*1-2-6-14-13(5-1)15-7-3-9-17-18-11-12-22-23(18)19-10-4-8-16(14)21(19)20(15)17;2*1-2-6-15(7-3-1)16-10-11-20-19(14-16)17-8-4-5-9-18(17)21-22-12-13-23(20)21;18-16(19,20)9-7-11-14(12(8-9)17(21,22)23)10-3-1-2-4-13(10)25-6-5-24-15(11)25;18-16(19,20)9-7-12(17(21,22)23)15-11-4-2-1-3-10(11)13-5-6-24-25(13)14(15)8-9;;;;;;/h4-14H,1-3H3;4-10,12-14H,1-3H3;4-9,11-13H,1-3H3;2-12,14H,1H3;2*1-9,11-12H;2*1-14H;1-8H;1-7H;;;;;;/q;5*-1;;;;-1;;;;;;
InChIKeyIEAWLYBCZVGFQZ-UHFFFAOYSA-N
MW4347.84 g/mol
LogP56.27
Rot. Bonds6

About CID 157119212

CID 157119212 (PubChem CID 157119212) has the molecular formula C212H137F12Ir6N19O-6 and a molecular weight of 4347.84 g/mol.

Molecular Properties

Compound NameCID 157119212
PubChem CID157119212
Molecular FormulaC212H137F12Ir6N19O-6
Molecular Weight4347.84 g/mol
Exact Mass4349.89
IUPAC Name—
SMILESCc1cc(C)c(-c2cc3c4ccccc4c4ccc[c-]c4n3n2)c(C)c1.Cc1cc(C)c(-c2cc[c-]c3c4ncoc4c4ccccc4c23)c(C)c1.Cc1cc(C)c(-c2cn3c4ccccc4c4ccccc4c3n2)c(C)c1.Cn1cnc2c3[c-]ccc(-c4ccccc4)c3c3ccccc3c21.FC(F)(F)c1[c-]c2c(c(C(F)(F)F)c1)c1ccccc1c1ccnn21.FC(F)(F)c1cc(C(F)(F)F)c2c3ccccc3n3ccnc3c2c1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccc2c3ccccc3c3cccc4c3c2c1n1nccc41.[c-]1ccc2c3ccccc3c3cccc4c3c2c1n1nccc41.c1ccc(-c2ccc3c(c2)c2ccccc2c2nccn32)cc1.c1ccc(-c2ccc3c(c2)c2ccccc2c2nccn32)cc1
InChIInChI=1S/C24H20N2.C24H19N2.C24H18NO.C22H15N2.2C21H11N2.2C21H14N2.C17H8F6N2.C17H7F6N2.6Ir/c1-15-12-16(2)23(17(3)13-15)21-14-26-22-11-7-6-9-19(22)18-8-4-5-10-20(18)24(26)25-21;1-15-12-16(2)24(17(3)13-15)21-14-23-20-10-5-4-8-18(20)19-9-6-7-11-22(19)26(23)25-21;1-14-11-15(2)21(16(3)12-14)19-9-6-10-20-22(19)17-7-4-5-8-18(17)24-23(20)25-13-26-24;1-24-14-23-21-19-13-7-12-16(15-8-3-2-4-9-15)20(19)17-10-5-6-11-18(17)22(21)24;2*1-2-6-14-13(5-1)15-7-3-9-17-18-11-12-22-23(18)19-10-4-8-16(14)21(19)20(15)17;2*1-2-6-15(7-3-1)16-10-11-20-19(14-16)17-8-4-5-9-18(17)21-22-12-13-23(20)21;18-16(19,20)9-7-11-14(12(8-9)17(21,22)23)10-3-1-2-4-13(10)25-6-5-24-15(11)25;18-16(19,20)9-7-12(17(21,22)23)15-11-4-2-1-3-10(11)13-5-6-24-25(13)14(15)8-9;;;;;;/h4-14H,1-3H3;4-10,12-14H,1-3H3;4-9,11-13H,1-3H3;2-12,14H,1H3;2*1-9,11-12H;2*1-14H;1-8H;1-7H;;;;;;/q;5*-1;;;;-1;;;;;;
InChIKeyIEAWLYBCZVGFQZ-UHFFFAOYSA-N
XLogP56.27
TPSA182.25 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds6
Heavy Atoms250
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004347.84
LogP ≤ 556.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', '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 157119212?
The IUPAC name of CID 157119212 (CID 157119212) is not available.
What is the SMILES notation for CID 157119212?
The canonical SMILES for CID 157119212 is Cc1cc(C)c(-c2cc3c4ccccc4c4ccc[c-]c4n3n2)c(C)c1.Cc1cc(C)c(-c2cc[c-]c3c4ncoc4c4ccccc4c23)c(C)c1.Cc1cc(C)c(-c2cn3c4ccccc4c4ccccc4c3n2)c(C)c1.Cn1cnc2c3[c-]ccc(-c4ccccc4)c3c3ccccc3c21.FC(F)(F)c1[c-]c2c(c(C(F)(F)F)c1)c1ccccc1c1ccnn21.FC(F)(F)c1cc(C(F)(F)F)c2c3ccccc3n3ccnc3c2c1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccc2c3ccccc3c3cccc4c3c2c1n1nccc41.[c-]1ccc2c3ccccc3c3cccc4c3c2c1n1nccc41.c1ccc(-c2ccc3c(c2)c2ccccc2c2nccn32)cc1.c1ccc(-c2ccc3c(c2)c2ccccc2c2nccn32)cc1.
What is the InChIKey of CID 157119212?
The InChIKey is IEAWLYBCZVGFQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2.C24H19N2.C24H18NO.C22H15N2.2C21H11N2.2C21H14N2.C17H8F6N2.C17H7F6N2.6Ir/c1-15-12-16(2)23(17(3)13-15)21-14-26-22-11-7-6-9-19(22)18-8-4-5-10-20(18)24(26)25-21;1-15-12-16(2)24(17(3)13-15)21-14-23-20-10-5-4-8-18(20)19-9-6-7-11-22(19)26(23)25-21;1-14-11-15(2)21(16(3)12-14)19-9-6-10-20-22(19)17-7-4-5-8-18(17)24-23(20)25-13-26-24;1-24-14-23-21-19-13-7-12-16(15-8-3-2-4-9-15)20(19)17-10-5-6-11-18(17)22(21)24;2*1-2-6-14-13(5-1)15-7-3-9-17-18-11-12-22-23(18)19-10-4-8-16(14)21(19)20(15)17;2*1-2-6-15(7-3-1)16-10-11-20-19(14-16)17-8-4-5-9-18(17)21-22-12-13-23(20)21;18-16(19,20)9-7-11-14(12(8-9)17(21,22)23)10-3-1-2-4-13(10)25-6-5-24-15(11)25;18-16(19,20)9-7-12(17(21,22)23)15-11-4-2-1-3-10(11)13-5-6-24-25(13)14(15)8-9;;;;;;/h4-14H,1-3H3;4-10,12-14H,1-3H3;4-9,11-13H,1-3H3;2-12,14H,1H3;2*1-9,11-12H;2*1-14H;1-8H;1-7H;;;;;;/q;5*-1;;;;-1;;;;;;.
What are the key properties of CID 157119212?
CID 157119212 has a molecular weight of 4347.84 g/mol, XLogP of 56.27, 6 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157119212 is sourced from PubChem (CID 157119212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).