3-(4-tert-butylbenzene-6-id-1-yl)-1-propan-2-yl-2H-imidazo[4,5-b]pyridin-2-ide;iridium;4-phenyl-8-propan-2-yl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;11-propan-2-yl-2,11,20-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3,5,7,13,15,17,19-octaene;8-propan-2-yl-5-(trifluoromethyl)-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene

C78H79F3IrN12-2 — CID 158949342

IUPAC3-(4-tert-butylbenzene-6-id-1-yl)-1-propan-2-yl-2H-imidazo[4,5-b]pyridin-2-ide;iridium;4-phenyl-8-propan-2-yl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;11-propan-2-yl-2,11,20-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3,5,7,13,15,17,19-octaene;8-propan-2-yl-5-(trifluoromethyl)-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene
SMILESCC(C)N1[CH-]N(c2[c-]cc(C(C)(C)C)cc2)c2ncccc21.CC(C)N1c2c(ncc3ccccc23)N2c3ccccc3CC21.CC(C)N1c2cc(C(F)(F)F)cnc2N2c3ccccc3CC21.CC(C)N1c2ccc(-c3ccccc3)nc2N2c3ccccc3CC21.[Ir]
InChIInChI=1S/C22H21N3.C20H19N3.C19H23N3.C17H16F3N3.Ir/c1-15(2)24-20-13-12-18(16-8-4-3-5-9-16)23-22(20)25-19-11-7-6-10-17(19)14-21(24)25;1-13(2)22-18-11-14-7-4-6-10-17(14)23(18)20-19(22)16-9-5-3-8-15(16)12-21-20;1-14(2)21-13-22(18-17(21)7-6-12-20-18)16-10-8-15(9-11-16)19(3,4)5;1-10(2)22-14-8-12(17(18,19)20)9-21-16(14)23-13-6-4-3-5-11(13)7-15(22)23;/h3-13,15,21H,14H2,1-2H3;3-10,12-13,18H,11H2,1-2H3;6-10,12-14H,1-5H3;3-6,8-10,15H,7H2,1-2H3;/q;;-2;;
InChIKeyMVAHYWFVBIBIJJ-UHFFFAOYSA-N
MW1433.78 g/mol
LogP18.49
Rot. Bonds6

About 3-(4-tert-butylbenzene-6-id-1-yl)-1-propan-2-yl-2H-imidazo[4,5-b]pyridin-2-ide;iridium;4-phenyl-8-propan-2-yl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;11-propan-2-yl-2,11,20-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3,5,7,13,15,17,19-octaene;8-propan-2-yl-5-(trifluoromethyl)-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene

3-(4-tert-butylbenzene-6-id-1-yl)-1-propan-2-yl-2H-imidazo[4,5-b]pyridin-2-ide;iridium;4-phenyl-8-propan-2-yl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;11-propan-2-yl-2,11,20-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3,5,7,13,15,17,19-octaene;8-propan-2-yl-5-(trifluoromethyl)-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene (PubChem CID 158949342) has the molecular formula C78H79F3IrN12-2 and a molecular weight of 1433.78 g/mol. Its IUPAC name is 3-(4-tert-butylbenzene-6-id-1-yl)-1-propan-2-yl-2H-imidazo[4,5-b]pyridin-2-ide;iridium;4-phenyl-8-propan-2-yl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;11-propan-2-yl-2,11,20-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3,5,7,13,15,17,19-octaene;8-propan-2-yl-5-(trifluoromethyl)-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene.

Molecular Properties

Compound Name3-(4-tert-butylbenzene-6-id-1-yl)-1-propan-2-yl-2H-imidazo[4,5-b]pyridin-2-ide;iridium;4-phenyl-8-propan-2-yl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;11-propan-2-yl-2,11,20-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3,5,7,13,15,17,19-octaene;8-propan-2-yl-5-(trifluoromethyl)-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene
PubChem CID158949342
Molecular FormulaC78H79F3IrN12-2
Molecular Weight1433.78 g/mol
Exact Mass1433.61
IUPAC Name3-(4-tert-butylbenzene-6-id-1-yl)-1-propan-2-yl-2H-imidazo[4,5-b]pyridin-2-ide;iridium;4-phenyl-8-propan-2-yl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;11-propan-2-yl-2,11,20-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3,5,7,13,15,17,19-octaene;8-propan-2-yl-5-(trifluoromethyl)-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene
SMILESCC(C)N1[CH-]N(c2[c-]cc(C(C)(C)C)cc2)c2ncccc21.CC(C)N1c2c(ncc3ccccc23)N2c3ccccc3CC21.CC(C)N1c2cc(C(F)(F)F)cnc2N2c3ccccc3CC21.CC(C)N1c2ccc(-c3ccccc3)nc2N2c3ccccc3CC21.[Ir]
InChIInChI=1S/C22H21N3.C20H19N3.C19H23N3.C17H16F3N3.Ir/c1-15(2)24-20-13-12-18(16-8-4-3-5-9-16)23-22(20)25-19-11-7-6-10-17(19)14-21(24)25;1-13(2)22-18-11-14-7-4-6-10-17(14)23(18)20-19(22)16-9-5-3-8-15(16)12-21-20;1-14(2)21-13-22(18-17(21)7-6-12-20-18)16-10-8-15(9-11-16)19(3,4)5;1-10(2)22-14-8-12(17(18,19)20)9-21-16(14)23-13-6-4-3-5-11(13)7-15(22)23;/h3-13,15,21H,14H2,1-2H3;3-10,12-13,18H,11H2,1-2H3;6-10,12-14H,1-5H3;3-6,8-10,15H,7H2,1-2H3;/q;;-2;;
InChIKeyMVAHYWFVBIBIJJ-UHFFFAOYSA-N
XLogP18.49
TPSA77.48 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001433.78
LogP ≤ 518.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3-(4-tert-butylbenzene-6-id-1-yl)-1-propan-2-yl-2H-imidazo[4,5-b]pyridin-2-ide;iridium;4-phenyl-8-propan-2-yl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;11-propan-2-yl-2,11,20-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3,5,7,13,15,17,19-octaene;8-propan-2-yl-5-(trifluoromethyl)-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene with MolForge

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Related Compounds

CID 130329994
CID 130329994
CID 130330091
CID 130330091
8-Ethenyl-8-[2-[8-ethenyl-9-methyl-11-(2-methylphenyl)-15-(trifluoromethyl)-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaen-9-yl]ethyl]-9-methyl-11-(2-methylphenyl)-15-(trifluoromethyl)-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene
CID 134492150
8-Ethenyl-8-[[8-ethenyl-9-methyl-11-(2-methylphenyl)-15-(trifluoromethyl)-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaen-9-yl]methyl]-9,9-dimethyl-11-(2-methylphenyl)-15-(trifluoromethyl)-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene
CID 137410592
iridium;1-(2-methylphenyl)-3-phenyl-6-(trifluoromethyl)-2H-imidazo[4,5-b]pyridin-2-ide;1-phenyl-3-phenyl-2H-imidazo[4,5-b]quinoxalin-2-ide
CID 140806339
3-[2-[3,6-Bis(3-methylphenyl)carbazol-9-yl]-5-[3-[4-[5-[9-[4-[3-cyano-5-(trifluoromethyl)phenyl]-5-[2-[3-[9-[4-[3-cyano-5-(trifluoromethyl)phenyl]-5-[3-(4-methylphenyl)carbazol-9-yl]-2-pyridinyl]-6-(4-methylphenyl)carbazol-3-yl]-4-methylphenyl]carbazol-9-yl]-2-pyridinyl]carbazol-2-yl]-2-methylphenyl]-3-methylphenyl]-6-(3-methylphenyl)carbazol-9-yl]-4-pyridinyl]-5-(trifluoromethyl)benzonitrile
CID 146393837
3,6-Di(carbazol-9-yl)-9-[5-[3-(1,2-dihydrocarbazol-9-yl)-6-[3-[9-[4-[3-methyl-5-(trifluoromethyl)phenyl]-5-[6-[9-[4-[3-methyl-5-(trifluoromethyl)phenyl]-5-(3-phenylcarbazol-9-yl)-2-pyridinyl]-6-phenylcarbazol-3-yl]-2-phenylcarbazol-9-yl]-2-pyridinyl]-7-phenylcarbazol-3-yl]carbazol-9-yl]carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-2-pyridinyl]carbazole
CID 146393952
1-methyl-3-[3-(1-methyl-2H-imidazo[4,5-b]pyrazin-2-id-3-yl)-5-(2,4,6-trimethylphenyl)benzene-2-id-1-yl]-2H-imidazo[4,5-b]pyrazin-2-ide;platinum(4+);3-(trifluoromethyl)carbazol-9-ide
CID 155650393
platinum(4+);3-(trideuteriomethyl)-1-[3-[3-(trideuteriomethyl)-2H-imidazo[4,5-b]pyrazin-2-id-1-yl]-5-(2,4,6-trimethylphenyl)benzene-2-id-1-yl]-2H-imidazo[4,5-b]pyrazin-2-ide;3-(trifluoromethyl)carbazol-9-ide
CID 155650437
3,6-bis(trifluoromethyl)carbazol-9-ide;1-methyl-3-[3-(1-methyl-2H-imidazo[4,5-b]pyridin-2-id-3-yl)-5-(2,4,6-trimethylphenyl)benzene-2-id-1-yl]-2H-imidazo[4,5-b]pyridin-2-ide;platinum(4+)
CID 155650446
3,6-bis(trifluoromethyl)carbazol-9-ide;platinum(4+);1-(trideuteriomethyl)-3-[3-[1-(trideuteriomethyl)-2H-imidazo[4,5-b]pyridin-2-id-3-yl]-5-(2,4,6-trimethylphenyl)benzene-2-id-1-yl]-2H-imidazo[4,5-b]pyridin-2-ide
CID 155650477
platinum(4+);1-(trideuteriomethyl)-3-[3-[1-(trideuteriomethyl)-2H-imidazo[4,5-b]pyridin-2-id-3-yl]-5-(2,4,6-trimethylphenyl)benzene-2-id-1-yl]-2H-imidazo[4,5-b]pyridin-2-ide;3-(trifluoromethyl)carbazol-9-ide
CID 155650493

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylbenzene-6-id-1-yl)-1-propan-2-yl-2H-imidazo[4,5-b]pyridin-2-ide;iridium;4-phenyl-8-propan-2-yl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;11-propan-2-yl-2,11,20-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3,5,7,13,15,17,19-octaene;8-propan-2-yl-5-(trifluoromethyl)-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene?
The IUPAC name of 3-(4-tert-butylbenzene-6-id-1-yl)-1-propan-2-yl-2H-imidazo[4,5-b]pyridin-2-ide;iridium;4-phenyl-8-propan-2-yl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;11-propan-2-yl-2,11,20-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3,5,7,13,15,17,19-octaene;8-propan-2-yl-5-(trifluoromethyl)-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene (CID 158949342) is 3-(4-tert-butylbenzene-6-id-1-yl)-1-propan-2-yl-2H-imidazo[4,5-b]pyridin-2-ide;iridium;4-phenyl-8-propan-2-yl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;11-propan-2-yl-2,11,20-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3,5,7,13,15,17,19-octaene;8-propan-2-yl-5-(trifluoromethyl)-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene.
What is the SMILES notation for 3-(4-tert-butylbenzene-6-id-1-yl)-1-propan-2-yl-2H-imidazo[4,5-b]pyridin-2-ide;iridium;4-phenyl-8-propan-2-yl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;11-propan-2-yl-2,11,20-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3,5,7,13,15,17,19-octaene;8-propan-2-yl-5-(trifluoromethyl)-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene?
The canonical SMILES for 3-(4-tert-butylbenzene-6-id-1-yl)-1-propan-2-yl-2H-imidazo[4,5-b]pyridin-2-ide;iridium;4-phenyl-8-propan-2-yl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;11-propan-2-yl-2,11,20-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3,5,7,13,15,17,19-octaene;8-propan-2-yl-5-(trifluoromethyl)-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene is CC(C)N1[CH-]N(c2[c-]cc(C(C)(C)C)cc2)c2ncccc21.CC(C)N1c2c(ncc3ccccc23)N2c3ccccc3CC21.CC(C)N1c2cc(C(F)(F)F)cnc2N2c3ccccc3CC21.CC(C)N1c2ccc(-c3ccccc3)nc2N2c3ccccc3CC21.[Ir].
What is the InChIKey of 3-(4-tert-butylbenzene-6-id-1-yl)-1-propan-2-yl-2H-imidazo[4,5-b]pyridin-2-ide;iridium;4-phenyl-8-propan-2-yl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;11-propan-2-yl-2,11,20-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3,5,7,13,15,17,19-octaene;8-propan-2-yl-5-(trifluoromethyl)-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene?
The InChIKey is MVAHYWFVBIBIJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3.C20H19N3.C19H23N3.C17H16F3N3.Ir/c1-15(2)24-20-13-12-18(16-8-4-3-5-9-16)23-22(20)25-19-11-7-6-10-17(19)14-21(24)25;1-13(2)22-18-11-14-7-4-6-10-17(14)23(18)20-19(22)16-9-5-3-8-15(16)12-21-20;1-14(2)21-13-22(18-17(21)7-6-12-20-18)16-10-8-15(9-11-16)19(3,4)5;1-10(2)22-14-8-12(17(18,19)20)9-21-16(14)23-13-6-4-3-5-11(13)7-15(22)23;/h3-13,15,21H,14H2,1-2H3;3-10,12-13,18H,11H2,1-2H3;6-10,12-14H,1-5H3;3-6,8-10,15H,7H2,1-2H3;/q;;-2;;.
What are the key properties of 3-(4-tert-butylbenzene-6-id-1-yl)-1-propan-2-yl-2H-imidazo[4,5-b]pyridin-2-ide;iridium;4-phenyl-8-propan-2-yl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;11-propan-2-yl-2,11,20-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3,5,7,13,15,17,19-octaene;8-propan-2-yl-5-(trifluoromethyl)-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene?
3-(4-tert-butylbenzene-6-id-1-yl)-1-propan-2-yl-2H-imidazo[4,5-b]pyridin-2-ide;iridium;4-phenyl-8-propan-2-yl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;11-propan-2-yl-2,11,20-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3,5,7,13,15,17,19-octaene;8-propan-2-yl-5-(trifluoromethyl)-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene has a molecular weight of 1433.78 g/mol, XLogP of 18.49, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylbenzene-6-id-1-yl)-1-propan-2-yl-2H-imidazo[4,5-b]pyridin-2-ide;iridium;4-phenyl-8-propan-2-yl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;11-propan-2-yl-2,11,20-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3,5,7,13,15,17,19-octaene;8-propan-2-yl-5-(trifluoromethyl)-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene is sourced from PubChem (CID 158949342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).