CID 161022735

C175H147Ir8N27S-8 — CID 161022735

IUPAC—
SMILESC.C.C.C.C.Cc1cccc(C)c1-c1c(C)nc2c3[c-]cccc3c3cc(-c4ccccc4)ccc3n12.Cc1cccc(C)c1-c1c(C)nc2c3[c-]cccc3c3nccnc3n12.Cc1cccc(C)c1-c1cnc2c3[c-]cc(-c4ccccc4)cc3c3ccccc3n12.Cc1cccc(C)c1-c1nnc2c3[c-]cccc3c3ccccc3n12.Cc1cccc(C)c1-n1ccnc1-c1[c-]csc1.Cc1cccc(C)c1-n1ncnc1-c1nc(-c2ccccc2)c[n-]1.Cc1ncnc(C)c1-c1nnc2c3[c-]cccc3c3ccccc3n12.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cccc2c1c1nnnn1c1ccccc21
InChIInChI=1S/C30H23N2.C29H21N2.C22H17N4.C22H16N3.C20H14N5.C19H16N5.C15H13N2S.C13H7N4.5CH4.8Ir/c1-19-10-9-11-20(2)28(19)29-21(3)31-30-25-15-8-7-14-24(25)26-18-23(16-17-27(26)32(29)30)22-12-5-4-6-13-22;1-19-9-8-10-20(2)28(19)27-18-30-29-24-16-15-22(21-11-4-3-5-12-21)17-25(24)23-13-6-7-14-26(23)31(27)29;1-13-7-6-8-14(2)18(13)20-15(3)25-21-17-10-5-4-9-16(17)19-22(26(20)21)24-12-11-23-19;1-14-8-7-9-15(2)20(14)22-24-23-21-18-12-4-3-10-16(18)17-11-5-6-13-19(17)25(21)22;1-12-18(13(2)22-11-21-12)20-24-23-19-16-9-4-3-7-14(16)15-8-5-6-10-17(15)25(19)20;1-13-7-6-8-14(2)17(13)24-19(21-12-22-24)18-20-11-16(23-18)15-9-4-3-5-10-15;1-11-4-3-5-12(2)14(11)17-8-7-16-15(17)13-6-9-18-10-13;1-2-7-11-9(5-1)10-6-3-4-8-12(10)17-13(11)14-15-16-17;;;;;;;;;;;;;/h4-14,16-18H,1-3H3;3-15,17-18H,1-2H3;4-9,11-12H,1-3H3;3-11,13H,1-2H3;3-8,10-11H,1-2H3;3-12H,1-2H3;3-5,7-10H,1-2H3;1-6,8H;5*1H4;;;;;;;;/q8*-1;;;;;;;;;;;;;
InChIKeyIDVUKNKLVZRWRW-UHFFFAOYSA-N
MW4198.09 g/mol
LogP41.92
Rot. Bonds12

About CID 161022735

CID 161022735 (PubChem CID 161022735) has the molecular formula C175H147Ir8N27S-8 and a molecular weight of 4198.09 g/mol.

Molecular Properties

Compound NameCID 161022735
PubChem CID161022735
Molecular FormulaC175H147Ir8N27S-8
Molecular Weight4198.09 g/mol
Exact Mass4201.91
IUPAC Name—
SMILESC.C.C.C.C.Cc1cccc(C)c1-c1c(C)nc2c3[c-]cccc3c3cc(-c4ccccc4)ccc3n12.Cc1cccc(C)c1-c1c(C)nc2c3[c-]cccc3c3nccnc3n12.Cc1cccc(C)c1-c1cnc2c3[c-]cc(-c4ccccc4)cc3c3ccccc3n12.Cc1cccc(C)c1-c1nnc2c3[c-]cccc3c3ccccc3n12.Cc1cccc(C)c1-n1ccnc1-c1[c-]csc1.Cc1cccc(C)c1-n1ncnc1-c1nc(-c2ccccc2)c[n-]1.Cc1ncnc(C)c1-c1nnc2c3[c-]cccc3c3ccccc3n12.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cccc2c1c1nnnn1c1ccccc21
InChIInChI=1S/C30H23N2.C29H21N2.C22H17N4.C22H16N3.C20H14N5.C19H16N5.C15H13N2S.C13H7N4.5CH4.8Ir/c1-19-10-9-11-20(2)28(19)29-21(3)31-30-25-15-8-7-14-24(25)26-18-23(16-17-27(26)32(29)30)22-12-5-4-6-13-22;1-19-9-8-10-20(2)28(19)27-18-30-29-24-16-15-22(21-11-4-3-5-12-21)17-25(24)23-13-6-7-14-26(23)31(27)29;1-13-7-6-8-14(2)18(13)20-15(3)25-21-17-10-5-4-9-16(17)19-22(26(20)21)24-12-11-23-19;1-14-8-7-9-15(2)20(14)22-24-23-21-18-12-4-3-10-16(18)17-11-5-6-13-19(17)25(21)22;1-12-18(13(2)22-11-21-12)20-24-23-19-16-9-4-3-7-14(16)15-8-5-6-10-17(15)25(19)20;1-13-7-6-8-14(2)17(13)24-19(21-12-22-24)18-20-11-16(23-18)15-9-4-3-5-10-15;1-11-4-3-5-12(2)14(11)17-8-7-16-15(17)13-6-9-18-10-13;1-2-7-11-9(5-1)10-6-3-4-8-12(10)17-13(11)14-15-16-17;;;;;;;;;;;;;/h4-14,16-18H,1-3H3;3-15,17-18H,1-2H3;4-9,11-12H,1-3H3;3-11,13H,1-2H3;3-8,10-11H,1-2H3;3-12H,1-2H3;3-5,7-10H,1-2H3;1-6,8H;5*1H4;;;;;;;;/q8*-1;;;;;;;;;;;;;
InChIKeyIDVUKNKLVZRWRW-UHFFFAOYSA-N
XLogP41.92
TPSA282.44 Ų
H-Bond Donors
H-Bond Acceptors27
Rotatable Bonds12
Heavy Atoms211
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004198.09
LogP ≤ 541.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1027

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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Related Compounds

bis(2-(4H-1-benzofuran-4-id-5-yl)-1-(2,4,6-trimethylphenyl)imidazole);2-(6H-1-benzofuran-6-id-5-yl)-1-(2,4,6-trimethylphenyl)imidazole;10-benzyl-6-methyl-3-(2,4,6-trimethylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;3-(2,6-dimethylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;3-(2,6-dimethyl-4-phenylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;10-(2,6-dimethylphenyl)-3-(2,4,6-trimethylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;octakis(iridium);7-methyl-3-(2,4,6-trimethylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;3-(2,4,6-trimethylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide
CID 159331384
1-(2,6-dimethylphenyl)-5-(4-phenylimidazol-1-id-2-yl)-1,2,4-triazole;iridium
CID 155613275
3-(2,6-dimethyl-4-phenylphenyl)-2,6-dimethyl-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium
CID 59358756
7,10-ditert-butyl-12H-imidazo[1,2-f]phenanthridin-12-ide;3-(2,6-dimethylphenyl)-6,7-dimethyl-12H-imidazo[1,2-f]phenanthridin-12-ide;3-(2,6-dimethylphenyl)-7-methyl-12H-imidazo[1,2-f]phenanthridin-12-ide;3-(2,6-diphenylphenyl)-6,7-dimethyl-12H-imidazo[1,2-f]phenanthridin-12-ide;3-(2,6-diphenylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;pentakis(iridium)
CID 160958358
3-(2,6-dimethylphenyl)-7-(2,2-dimethylpropyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;3-(2,6-dimethylphenyl)-7-methyl-12H-imidazo[1,2-f]phenanthridin-12-ide;tris(iridium);2-(3-phenylbenzene-6-id-1-yl)pyridine
CID 160881462
3-fluoro-6-(2,4,6-trimethylphenyl)-1H-benzimidazolo[1,2-c]quinazolin-1-ide;iridium;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole
CID 140604474
7,10-dimethyl-12H-imidazo[1,2-f]phenanthridin-12-ide;3-(2,6-dimethylphenyl)-6,7-dimethyl-12H-imidazo[1,2-f]phenanthridin-12-ide;3-(2,6-dimethylphenyl)-7-methyl-12H-imidazo[1,2-f]phenanthridin-12-ide;pentakis(iridium);7-methyl-5-(4-methylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;7-(2,4,6-trimethylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide
CID 158846855
3-[2,6-bis(1,1-dideuterio-2-methylpropyl)phenyl]-12H-imidazo[1,2-f]phenanthridin-12-ide;1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-2-phenylimidazole;3-[2-(1,1-dideuterio-2-methylpropyl)-6-(1,1,3,3,3-pentadeuterio-2-methylpropyl)phenyl]-12H-imidazo[1,2-f]phenanthridin-12-ide;pentakis(iridium);2-phenyl-1-[4-phenyl-2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]imidazole
CID 159748075
1-[2,6-bis(trideuteriomethyl)phenyl]-2-phenylimidazole;3-(2,6-dimethylphenyl)-2-(trideuteriomethyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;1-[2,6-di(propan-2-yl)phenyl]-2-phenyl-4-(trideuteriomethyl)imidazole;1-[2,6-di(propan-2-yl)phenyl]-2-phenyl-5-(trideuteriomethyl)imidazole;pentakis(iridium);2-(trideuteriomethyl)-12H-imidazo[1,2-f]phenanthridin-12-ide
CID 160603035
2-(3H-dibenzofuran-3-id-2-yl)-1-[2,6-di(propan-2-yl)phenyl]imidazole;3-(2,6-dimethylphenyl)-7-(2,2-dimethylpropyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;1-(2,6-dimethylphenyl)-2-phenylimidazole;1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;pentakis(iridium);2-phenylpyridine;platinum;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine
CID 158170112
tris(3-(2,6-dimethylphenyl)-7-methyl-12H-imidazo[1,2-f]phenanthridin-12-ide);tetrakis(iridium(3+));7-methyl-2-(2-methylphenyl)-9-phenyl-8H-purin-8-ide;1-methyl-3-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide;7-methyl-9-phenyl-8H-purin-8-ide;1-phenyl-3-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole
CID 160882856
7-tert-butyl-5-(4-tert-butylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;7,10-ditert-butyl-12H-imidazo[1,2-f]phenanthridin-12-ide;3-(2,6-dimethylphenyl)-6,7-dimethyl-12H-imidazo[1,2-f]phenanthridin-12-ide;3-(2,6-dimethylphenyl)-7-methyl-12H-imidazo[1,2-f]phenanthridin-12-ide;pentakis(iridium);7-[2,4,6-tri(propan-2-yl)phenyl]-12H-imidazo[1,2-f]phenanthridin-12-ide
CID 157438193

Frequently Asked Questions

What is the IUPAC name of CID 161022735?
The IUPAC name of CID 161022735 (CID 161022735) is not available.
What is the SMILES notation for CID 161022735?
The canonical SMILES for CID 161022735 is C.C.C.C.C.Cc1cccc(C)c1-c1c(C)nc2c3[c-]cccc3c3cc(-c4ccccc4)ccc3n12.Cc1cccc(C)c1-c1c(C)nc2c3[c-]cccc3c3nccnc3n12.Cc1cccc(C)c1-c1cnc2c3[c-]cc(-c4ccccc4)cc3c3ccccc3n12.Cc1cccc(C)c1-c1nnc2c3[c-]cccc3c3ccccc3n12.Cc1cccc(C)c1-n1ccnc1-c1[c-]csc1.Cc1cccc(C)c1-n1ncnc1-c1nc(-c2ccccc2)c[n-]1.Cc1ncnc(C)c1-c1nnc2c3[c-]cccc3c3ccccc3n12.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cccc2c1c1nnnn1c1ccccc21.
What is the InChIKey of CID 161022735?
The InChIKey is IDVUKNKLVZRWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23N2.C29H21N2.C22H17N4.C22H16N3.C20H14N5.C19H16N5.C15H13N2S.C13H7N4.5CH4.8Ir/c1-19-10-9-11-20(2)28(19)29-21(3)31-30-25-15-8-7-14-24(25)26-18-23(16-17-27(26)32(29)30)22-12-5-4-6-13-22;1-19-9-8-10-20(2)28(19)27-18-30-29-24-16-15-22(21-11-4-3-5-12-21)17-25(24)23-13-6-7-14-26(23)31(27)29;1-13-7-6-8-14(2)18(13)20-15(3)25-21-17-10-5-4-9-16(17)19-22(26(20)21)24-12-11-23-19;1-14-8-7-9-15(2)20(14)22-24-23-21-18-12-4-3-10-16(18)17-11-5-6-13-19(17)25(21)22;1-12-18(13(2)22-11-21-12)20-24-23-19-16-9-4-3-7-14(16)15-8-5-6-10-17(15)25(19)20;1-13-7-6-8-14(2)17(13)24-19(21-12-22-24)18-20-11-16(23-18)15-9-4-3-5-10-15;1-11-4-3-5-12(2)14(11)17-8-7-16-15(17)13-6-9-18-10-13;1-2-7-11-9(5-1)10-6-3-4-8-12(10)17-13(11)14-15-16-17;;;;;;;;;;;;;/h4-14,16-18H,1-3H3;3-15,17-18H,1-2H3;4-9,11-12H,1-3H3;3-11,13H,1-2H3;3-8,10-11H,1-2H3;3-12H,1-2H3;3-5,7-10H,1-2H3;1-6,8H;5*1H4;;;;;;;;/q8*-1;;;;;;;;;;;;;.
What are the key properties of CID 161022735?
CID 161022735 has a molecular weight of 4198.09 g/mol, XLogP of 41.92, 12 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161022735 is sourced from PubChem (CID 161022735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).