iridium;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole;8-[2-[5-[3-[5-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]hexan-3-yl]phenyl]pyrido[3,2-b]indol-8-yl]dibenzofuran-4-yl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

About iridium;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole;8-[2-[5-[3-[5-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]hexan-3-yl]phenyl]pyrido[3,2-b]indol-8-yl]dibenzofuran-4-yl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

iridium;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole;8-[2-[5-[3-[5-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]hexan-3-yl]phenyl]pyrido[3,2-b]indol-8-yl]dibenzofuran-4-yl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 58059020) has the molecular formula C81H67IrN9O-2 and a molecular weight of 1374.71 g/mol. Its IUPAC name is iridium;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole;8-[2-[5-[3-[5-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]hexan-3-yl]phenyl]pyrido[3,2-b]indol-8-yl]dibenzofuran-4-yl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

Compound Name	iridium;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole;8-[2-[5-[3-[5-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]hexan-3-yl]phenyl]pyrido[3,2-b]indol-8-yl]dibenzofuran-4-yl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID	58059020
Molecular Formula	C81H67IrN9O-2
Molecular Weight	1374.71 g/mol
Exact Mass	1374.51
IUPAC Name	iridium;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole;8-[2-[5-[3-[5-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]hexan-3-yl]phenyl]pyrido[3,2-b]indol-8-yl]dibenzofuran-4-yl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILES	CCC(CC(C)c1c[c-]c(-c2nccn2-c2c(C)cc(C)cc2C)cc1)c1cccc(-n2c3ccc(-c4cc(-n5c6cccnc6c6ncccc65)c5oc6ccccc6c5c4)cc3c3ncccc32)c1.Cc1cc(C)c(-n2ccnc2-c2[c-]cccc2)c(C)c1.[Ir]
InChI	InChI=1S/C63H50N7O.C18H17N2.Ir/c1-6-42(33-39(3)43-20-22-44(23-21-43)63-67-29-30-68(63)61-40(4)31-38(2)32-41(61)5)45-13-9-14-48(34-45)69-52-25-24-46(35-51(52)58-53(69)16-10-26-64-58)47-36-50-49-15-7-8-19-57(49)71-62(50)56(37-47)70-54-17-11-27-65-59(54)60-55(70)18-12-28-66-60;1-13-11-14(2)17(15(3)12-13)20-10-9-19-18(20)16-7-5-4-6-8-16;/h7-22,24-32,34-37,39,42H,6,33H2,1-5H3;4-7,9-12H,1-3H3;/q2*-1;
InChIKey	OBGCUWGWLTXNEZ-UHFFFAOYSA-N
XLogP	20.16
TPSA	97.31 Å²
H-Bond Donors
H-Bond Acceptors	10
Rotatable Bonds	12
Heavy Atoms	92
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1374.71
LogP ≤ 5	20.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of iridium;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole;8-[2-[5-[3-[5-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]hexan-3-yl]phenyl]pyrido[3,2-b]indol-8-yl]dibenzofuran-4-yl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

The IUPAC name of iridium;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole;8-[2-[5-[3-[5-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]hexan-3-yl]phenyl]pyrido[3,2-b]indol-8-yl]dibenzofuran-4-yl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 58059020) is iridium;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole;8-[2-[5-[3-[5-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]hexan-3-yl]phenyl]pyrido[3,2-b]indol-8-yl]dibenzofuran-4-yl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

What is the SMILES notation for iridium;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole;8-[2-[5-[3-[5-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]hexan-3-yl]phenyl]pyrido[3,2-b]indol-8-yl]dibenzofuran-4-yl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

The canonical SMILES for iridium;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole;8-[2-[5-[3-[5-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]hexan-3-yl]phenyl]pyrido[3,2-b]indol-8-yl]dibenzofuran-4-yl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is CCC(CC(C)c1c[c-]c(-c2nccn2-c2c(C)cc(C)cc2C)cc1)c1cccc(-n2c3ccc(-c4cc(-n5c6cccnc6c6ncccc65)c5oc6ccccc6c5c4)cc3c3ncccc32)c1.Cc1cc(C)c(-n2ccnc2-c2[c-]cccc2)c(C)c1.[Ir].

What is the InChIKey of iridium;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole;8-[2-[5-[3-[5-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]hexan-3-yl]phenyl]pyrido[3,2-b]indol-8-yl]dibenzofuran-4-yl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

The InChIKey is OBGCUWGWLTXNEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H50N7O.C18H17N2.Ir/c1-6-42(33-39(3)43-20-22-44(23-21-43)63-67-29-30-68(63)61-40(4)31-38(2)32-41(61)5)45-13-9-14-48(34-45)69-52-25-24-46(35-51(52)58-53(69)16-10-26-64-58)47-36-50-49-15-7-8-19-57(49)71-62(50)56(37-47)70-54-17-11-27-65-59(54)60-55(70)18-12-28-66-60;1-13-11-14(2)17(15(3)12-13)20-10-9-19-18(20)16-7-5-4-6-8-16;/h7-22,24-32,34-37,39,42H,6,33H2,1-5H3;4-7,9-12H,1-3H3;/q2*-1;.

What are the key properties of iridium;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole;8-[2-[5-[3-[5-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]hexan-3-yl]phenyl]pyrido[3,2-b]indol-8-yl]dibenzofuran-4-yl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

Where does this data come from?

All data for iridium;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole;8-[2-[5-[3-[5-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]hexan-3-yl]phenyl]pyrido[3,2-b]indol-8-yl]dibenzofuran-4-yl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 58059020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).