iridium(3+);5-[3-methyl-4-(2-methyl-4-pyrido[3,2-b]indol-5-ylphenyl)phenyl]-8-[7-[9-[3-(9-phenylcarbazol-3-yl)phenyl]carbazol-3-yl]-5-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]octan-3-yl]pyrido[3,2-b]indole;5-methyl-2-phenyl-1-(2,4,6-trimethylphenyl)imidazole;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole

C135H115IrN12 — CID 59196729

About iridium(3+);5-[3-methyl-4-(2-methyl-4-pyrido[3,2-b]indol-5-ylphenyl)phenyl]-8-[7-[9-[3-(9-phenylcarbazol-3-yl)phenyl]carbazol-3-yl]-5-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]octan-3-yl]pyrido[3,2-b]indole;5-methyl-2-phenyl-1-(2,4,6-trimethylphenyl)imidazole;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole

iridium(3+);5-[3-methyl-4-(2-methyl-4-pyrido[3,2-b]indol-5-ylphenyl)phenyl]-8-[7-[9-[3-(9-phenylcarbazol-3-yl)phenyl]carbazol-3-yl]-5-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]octan-3-yl]pyrido[3,2-b]indole;5-methyl-2-phenyl-1-(2,4,6-trimethylphenyl)imidazole;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole (PubChem CID 59196729) has the molecular formula C135H115IrN12 and a molecular weight of 2097.71 g/mol. Its IUPAC name is iridium(3+);5-[3-methyl-4-(2-methyl-4-pyrido[3,2-b]indol-5-ylphenyl)phenyl]-8-[7-[9-[3-(9-phenylcarbazol-3-yl)phenyl]carbazol-3-yl]-5-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]octan-3-yl]pyrido[3,2-b]indole;5-methyl-2-phenyl-1-(2,4,6-trimethylphenyl)imidazole;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole.

Molecular Properties

• Compound Name: iridium(3+);5-[3-methyl-4-(2-methyl-4-pyrido[3,2-b]indol-5-ylphenyl)phenyl]-8-[7-[9-[3-(9-phenylcarbazol-3-yl)phenyl]carbazol-3-yl]-5-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]octan-3-yl]pyrido[3,2-b]indole;5-methyl-2-phenyl-1-(2,4,6-trimethylphenyl)imidazole;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole
• PubChem CID: 59196729
• Molecular Formula: C135H115IrN12
• Molecular Weight: 2097.71 g/mol
• Exact Mass: 2096.90
• IUPAC Name: iridium(3+);5-[3-methyl-4-(2-methyl-4-pyrido[3,2-b]indol-5-ylphenyl)phenyl]-8-[7-[9-[3-(9-phenylcarbazol-3-yl)phenyl]carbazol-3-yl]-5-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]octan-3-yl]pyrido[3,2-b]indole;5-methyl-2-phenyl-1-(2,4,6-trimethylphenyl)imidazole;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole
• SMILES: CCC(CC(CC(C)c1ccc2c(c1)c1ccccc1n2-c1cccc(-c2ccc3c(c2)c2ccccc2n3-c2ccccc2)c1)c1c[c-]c(-c2nccn2-c2c(C)cc(C)cc2C)cc1)c1ccc2c(c1)c1ncccc1n2-c1ccc(-c2ccc(-n3c4ccccc4c4ncccc43)cc2C)c(C)c1.Cc1cc(C)c(-n2c(C)cnc2-c2[c-]cccc2)c(C)c1.Cc1cc(C)c(-n2ccnc2-c2[c-]cccc2)c(C)c1.[Ir+3]
• InChI: InChI=1S/C98H79N8.C19H19N2.C18H17N2.Ir/c1-8-67(72-38-46-92-86(60-72)96-94(32-20-48-100-96)106(92)78-41-43-80(64(5)55-78)79-42-40-77(54-63(79)4)105-89-30-17-14-27-83(89)95-93(105)31-19-47-99-95)56-74(68-33-35-69(36-34-68)98-101-49-50-102(98)97-65(6)51-61(2)52-66(97)7)53-62(3)70-37-44-91-84(58-70)81-25-13-16-29-88(81)104(91)76-24-18-21-71(57-76)73-39-45-90-85(59-73)82-26-12-15-28-87(82)103(90)75-22-10-9-11-23-75;1-13-10-14(2)18(15(3)11-13)21-16(4)12-20-19(21)17-8-6-5-7-9-17;1-13-11-14(2)17(15(3)12-13)20-10-9-19-18(20)16-7-5-4-6-8-16;/h9-35,37-52,54-55,57-60,62,67,74H,8,53,56H2,1-7H3;5-8,10-12H,1-4H3;4-7,9-12H,1-3H3;/q3*-1;+3
• InChIKey: MUKSMOVWPOBCBT-UHFFFAOYSA-N
• XLogP: 34.09
• TPSA: 98.96 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2097.71
LogP ≤ 5	34.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of iridium(3+);5-[3-methyl-4-(2-methyl-4-pyrido[3,2-b]indol-5-ylphenyl)phenyl]-8-[7-[9-[3-(9-phenylcarbazol-3-yl)phenyl]carbazol-3-yl]-5-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]octan-3-yl]pyrido[3,2-b]indole;5-methyl-2-phenyl-1-(2,4,6-trimethylphenyl)imidazole;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole?

The IUPAC name of iridium(3+);5-[3-methyl-4-(2-methyl-4-pyrido[3,2-b]indol-5-ylphenyl)phenyl]-8-[7-[9-[3-(9-phenylcarbazol-3-yl)phenyl]carbazol-3-yl]-5-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]octan-3-yl]pyrido[3,2-b]indole;5-methyl-2-phenyl-1-(2,4,6-trimethylphenyl)imidazole;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole (CID 59196729) is iridium(3+);5-[3-methyl-4-(2-methyl-4-pyrido[3,2-b]indol-5-ylphenyl)phenyl]-8-[7-[9-[3-(9-phenylcarbazol-3-yl)phenyl]carbazol-3-yl]-5-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]octan-3-yl]pyrido[3,2-b]indole;5-methyl-2-phenyl-1-(2,4,6-trimethylphenyl)imidazole;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole.

What is the SMILES notation for iridium(3+);5-[3-methyl-4-(2-methyl-4-pyrido[3,2-b]indol-5-ylphenyl)phenyl]-8-[7-[9-[3-(9-phenylcarbazol-3-yl)phenyl]carbazol-3-yl]-5-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]octan-3-yl]pyrido[3,2-b]indole;5-methyl-2-phenyl-1-(2,4,6-trimethylphenyl)imidazole;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole?

The canonical SMILES for iridium(3+);5-[3-methyl-4-(2-methyl-4-pyrido[3,2-b]indol-5-ylphenyl)phenyl]-8-[7-[9-[3-(9-phenylcarbazol-3-yl)phenyl]carbazol-3-yl]-5-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]octan-3-yl]pyrido[3,2-b]indole;5-methyl-2-phenyl-1-(2,4,6-trimethylphenyl)imidazole;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole is CCC(CC(CC(C)c1ccc2c(c1)c1ccccc1n2-c1cccc(-c2ccc3c(c2)c2ccccc2n3-c2ccccc2)c1)c1c[c-]c(-c2nccn2-c2c(C)cc(C)cc2C)cc1)c1ccc2c(c1)c1ncccc1n2-c1ccc(-c2ccc(-n3c4ccccc4c4ncccc43)cc2C)c(C)c1.Cc1cc(C)c(-n2c(C)cnc2-c2[c-]cccc2)c(C)c1.Cc1cc(C)c(-n2ccnc2-c2[c-]cccc2)c(C)c1.[Ir+3].

What is the InChIKey of iridium(3+);5-[3-methyl-4-(2-methyl-4-pyrido[3,2-b]indol-5-ylphenyl)phenyl]-8-[7-[9-[3-(9-phenylcarbazol-3-yl)phenyl]carbazol-3-yl]-5-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]octan-3-yl]pyrido[3,2-b]indole;5-methyl-2-phenyl-1-(2,4,6-trimethylphenyl)imidazole;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole?

The InChIKey is MUKSMOVWPOBCBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H79N8.C19H19N2.C18H17N2.Ir/c1-8-67(72-38-46-92-86(60-72)96-94(32-20-48-100-96)106(92)78-41-43-80(64(5)55-78)79-42-40-77(54-63(79)4)105-89-30-17-14-27-83(89)95-93(105)31-19-47-99-95)56-74(68-33-35-69(36-34-68)98-101-49-50-102(98)97-65(6)51-61(2)52-66(97)7)53-62(3)70-37-44-91-84(58-70)81-25-13-16-29-88(81)104(91)76-24-18-21-71(57-76)73-39-45-90-85(59-73)82-26-12-15-28-87(82)103(90)75-22-10-9-11-23-75;1-13-10-14(2)18(15(3)11-13)21-16(4)12-20-19(21)17-8-6-5-7-9-17;1-13-11-14(2)17(15(3)12-13)20-10-9-19-18(20)16-7-5-4-6-8-16;/h9-35,37-52,54-55,57-60,62,67,74H,8,53,56H2,1-7H3;5-8,10-12H,1-4H3;4-7,9-12H,1-3H3;/q3*-1;+3.

What are the key properties of iridium(3+);5-[3-methyl-4-(2-methyl-4-pyrido[3,2-b]indol-5-ylphenyl)phenyl]-8-[7-[9-[3-(9-phenylcarbazol-3-yl)phenyl]carbazol-3-yl]-5-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]octan-3-yl]pyrido[3,2-b]indole;5-methyl-2-phenyl-1-(2,4,6-trimethylphenyl)imidazole;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole?

iridium(3+);5-[3-methyl-4-(2-methyl-4-pyrido[3,2-b]indol-5-ylphenyl)phenyl]-8-[7-[9-[3-(9-phenylcarbazol-3-yl)phenyl]carbazol-3-yl]-5-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]octan-3-yl]pyrido[3,2-b]indole;5-methyl-2-phenyl-1-(2,4,6-trimethylphenyl)imidazole;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole has a molecular weight of 2097.71 g/mol, XLogP of 34.09, 20 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for iridium(3+);5-[3-methyl-4-(2-methyl-4-pyrido[3,2-b]indol-5-ylphenyl)phenyl]-8-[7-[9-[3-(9-phenylcarbazol-3-yl)phenyl]carbazol-3-yl]-5-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]octan-3-yl]pyrido[3,2-b]indole;5-methyl-2-phenyl-1-(2,4,6-trimethylphenyl)imidazole;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole is sourced from PubChem (CID 59196729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).