4-[4-tert-butyl-6-[4-[4-tert-butyl-6-(2-cyano-4-isocyanobenzene-6-id-1-yl)-2-pyridinyl]butyl]-2-pyridinyl]-3-isocyanobenzene-5-ide-1-carbonitrile;4-[6-[4-[6-(2-cyano-4-isocyanobenzene-6-id-1-yl)-4-cyclohexyl-2-pyridinyl]butyl]-4-cyclohexyl-2-pyridinyl]-3-isocyanobenzene-5-ide-1-carbonitrile;4-[6-[4-[6-(2-cyano-4-isocyanobenzene-6-id-1-yl)-4-propyl-2-pyridinyl]butyl]-4-propyl-2-pyridinyl]-3-isocyanobenzene-5-ide-1-carbonitrile;tris(iridium);bis(1-methyl-3-phenyl-2H-imidazo[4,5-b]pyridin-2-ide);1,5,6-trimethyl-3-phenyl-2H-imidazo[4,5-b]pyridin-2-ide

C157H139Ir3N27-12 — CID 157254642

About 4-[4-tert-butyl-6-[4-[4-tert-butyl-6-(2-cyano-4-isocyanobenzene-6-id-1-yl)-2-pyridinyl]butyl]-2-pyridinyl]-3-isocyanobenzene-5-ide-1-carbonitrile;4-[6-[4-[6-(2-cyano-4-isocyanobenzene-6-id-1-yl)-4-cyclohexyl-2-pyridinyl]butyl]-4-cyclohexyl-2-pyridinyl]-3-isocyanobenzene-5-ide-1-carbonitrile;4-[6-[4-[6-(2-cyano-4-isocyanobenzene-6-id-1-yl)-4-propyl-2-pyridinyl]butyl]-4-propyl-2-pyridinyl]-3-isocyanobenzene-5-ide-1-carbonitrile;tris(iridium);bis(1-methyl-3-phenyl-2H-imidazo[4,5-b]pyridin-2-ide);1,5,6-trimethyl-3-phenyl-2H-imidazo[4,5-b]pyridin-2-ide

4-[4-tert-butyl-6-[4-[4-tert-butyl-6-(2-cyano-4-isocyanobenzene-6-id-1-yl)-2-pyridinyl]butyl]-2-pyridinyl]-3-isocyanobenzene-5-ide-1-carbonitrile;4-[6-[4-[6-(2-cyano-4-isocyanobenzene-6-id-1-yl)-4-cyclohexyl-2-pyridinyl]butyl]-4-cyclohexyl-2-pyridinyl]-3-isocyanobenzene-5-ide-1-carbonitrile;4-[6-[4-[6-(2-cyano-4-isocyanobenzene-6-id-1-yl)-4-propyl-2-pyridinyl]butyl]-4-propyl-2-pyridinyl]-3-isocyanobenzene-5-ide-1-carbonitrile;tris(iridium);bis(1-methyl-3-phenyl-2H-imidazo[4,5-b]pyridin-2-ide);1,5,6-trimethyl-3-phenyl-2H-imidazo[4,5-b]pyridin-2-ide (PubChem CID 157254642) has the molecular formula C157H139Ir3N27-12 and a molecular weight of 2980.68 g/mol. Its IUPAC name is 4-[4-tert-butyl-6-[4-[4-tert-butyl-6-(2-cyano-4-isocyanobenzene-6-id-1-yl)-2-pyridinyl]butyl]-2-pyridinyl]-3-isocyanobenzene-5-ide-1-carbonitrile;4-[6-[4-[6-(2-cyano-4-isocyanobenzene-6-id-1-yl)-4-cyclohexyl-2-pyridinyl]butyl]-4-cyclohexyl-2-pyridinyl]-3-isocyanobenzene-5-ide-1-carbonitrile;4-[6-[4-[6-(2-cyano-4-isocyanobenzene-6-id-1-yl)-4-propyl-2-pyridinyl]butyl]-4-propyl-2-pyridinyl]-3-isocyanobenzene-5-ide-1-carbonitrile;tris(iridium);bis(1-methyl-3-phenyl-2H-imidazo[4,5-b]pyridin-2-ide);1,5,6-trimethyl-3-phenyl-2H-imidazo[4,5-b]pyridin-2-ide.

Molecular Properties

• Compound Name: 4-[4-tert-butyl-6-[4-[4-tert-butyl-6-(2-cyano-4-isocyanobenzene-6-id-1-yl)-2-pyridinyl]butyl]-2-pyridinyl]-3-isocyanobenzene-5-ide-1-carbonitrile;4-[6-[4-[6-(2-cyano-4-isocyanobenzene-6-id-1-yl)-4-cyclohexyl-2-pyridinyl]butyl]-4-cyclohexyl-2-pyridinyl]-3-isocyanobenzene-5-ide-1-carbonitrile;4-[6-[4-[6-(2-cyano-4-isocyanobenzene-6-id-1-yl)-4-propyl-2-pyridinyl]butyl]-4-propyl-2-pyridinyl]-3-isocyanobenzene-5-ide-1-carbonitrile;tris(iridium);bis(1-methyl-3-phenyl-2H-imidazo[4,5-b]pyridin-2-ide);1,5,6-trimethyl-3-phenyl-2H-imidazo[4,5-b]pyridin-2-ide
• PubChem CID: 157254642
• Molecular Formula: C157H139Ir3N27-12
• Molecular Weight: 2980.68 g/mol
• Exact Mass: 2981.07
• IUPAC Name: 4-[4-tert-butyl-6-[4-[4-tert-butyl-6-(2-cyano-4-isocyanobenzene-6-id-1-yl)-2-pyridinyl]butyl]-2-pyridinyl]-3-isocyanobenzene-5-ide-1-carbonitrile;4-[6-[4-[6-(2-cyano-4-isocyanobenzene-6-id-1-yl)-4-cyclohexyl-2-pyridinyl]butyl]-4-cyclohexyl-2-pyridinyl]-3-isocyanobenzene-5-ide-1-carbonitrile;4-[6-[4-[6-(2-cyano-4-isocyanobenzene-6-id-1-yl)-4-propyl-2-pyridinyl]butyl]-4-propyl-2-pyridinyl]-3-isocyanobenzene-5-ide-1-carbonitrile;tris(iridium);bis(1-methyl-3-phenyl-2H-imidazo[4,5-b]pyridin-2-ide);1,5,6-trimethyl-3-phenyl-2H-imidazo[4,5-b]pyridin-2-ide
• SMILES: CN1[CH-]N(c2[c-]cccc2)c2ncccc21.CN1[CH-]N(c2[c-]cccc2)c2ncccc21.Cc1cc2c(nc1C)N(c1[c-]cccc1)[CH-]N2C.[C-]#[N+]c1c[c-]c(-c2cc(C(C)(C)C)cc(CCCCc3cc(C(C)(C)C)cc(-c4[c-]cc(C#N)cc4[N+]#[C-])n3)n2)c(C#N)c1.[C-]#[N+]c1c[c-]c(-c2cc(C3CCCCC3)cc(CCCCc3cc(C4CCCCC4)cc(-c4[c-]cc(C#N)cc4[N+]#[C-])n3)n2)c(C#N)c1.[C-]#[N+]c1c[c-]c(-c2cc(CCC)cc(CCCCc3cc(CCC)cc(-c4[c-]cc(C#N)cc4[N+]#[C-])n3)n2)c(C#N)c1.[Ir].[Ir].[Ir]
• InChI: InChI=1S/C42H38N6.C38H34N6.C36H30N6.C15H15N3.2C13H11N3.3Ir/c1-45-35-18-20-38(34(24-35)28-44)41-25-32(30-11-5-3-6-12-30)22-36(47-41)15-9-10-16-37-23-33(31-13-7-4-8-14-31)26-42(48-37)39-19-17-29(27-43)21-40(39)46-2;1-37(2,3)27-19-30(43-35(21-27)32-16-14-29(41-7)18-26(32)24-40)11-9-10-12-31-20-28(38(4,5)6)22-36(44-31)33-15-13-25(23-39)17-34(33)42-8;1-5-9-25-17-30(41-35(19-25)32-16-14-29(39-3)22-28(32)24-38)11-7-8-12-31-18-26(10-6-2)20-36(42-31)33-15-13-27(23-37)21-34(33)40-4;1-11-9-14-15(16-12(11)2)18(10-17(14)3)13-7-5-4-6-8-13;2*1-15-10-16(11-6-3-2-4-7-11)13-12(15)8-5-9-14-13;;;/h17-18,21-26,30-31H,3-16H2;13-14,17-22H,9-12H2,1-6H3;13-14,17-22H,5-12H2,1-2H3;4-7,9-10H,1-3H3;2*2-6,8-10H,1H3;;;/q6*-2
• InChIKey: JGBOSLSQNCRSIO-UHFFFAOYSA-N
• XLogP: 37.44
• TPSA: 304.35 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 30
• Heavy Atoms: 187
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2980.68
LogP ≤ 5	37.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-tert-butyl-6-[4-[4-tert-butyl-6-(2-cyano-4-isocyanobenzene-6-id-1-yl)-2-pyridinyl]butyl]-2-pyridinyl]-3-isocyanobenzene-5-ide-1-carbonitrile;4-[6-[4-[6-(2-cyano-4-isocyanobenzene-6-id-1-yl)-4-cyclohexyl-2-pyridinyl]butyl]-4-cyclohexyl-2-pyridinyl]-3-isocyanobenzene-5-ide-1-carbonitrile;4-[6-[4-[6-(2-cyano-4-isocyanobenzene-6-id-1-yl)-4-propyl-2-pyridinyl]butyl]-4-propyl-2-pyridinyl]-3-isocyanobenzene-5-ide-1-carbonitrile;tris(iridium);bis(1-methyl-3-phenyl-2H-imidazo[4,5-b]pyridin-2-ide);1,5,6-trimethyl-3-phenyl-2H-imidazo[4,5-b]pyridin-2-ide?

The IUPAC name of 4-[4-tert-butyl-6-[4-[4-tert-butyl-6-(2-cyano-4-isocyanobenzene-6-id-1-yl)-2-pyridinyl]butyl]-2-pyridinyl]-3-isocyanobenzene-5-ide-1-carbonitrile;4-[6-[4-[6-(2-cyano-4-isocyanobenzene-6-id-1-yl)-4-cyclohexyl-2-pyridinyl]butyl]-4-cyclohexyl-2-pyridinyl]-3-isocyanobenzene-5-ide-1-carbonitrile;4-[6-[4-[6-(2-cyano-4-isocyanobenzene-6-id-1-yl)-4-propyl-2-pyridinyl]butyl]-4-propyl-2-pyridinyl]-3-isocyanobenzene-5-ide-1-carbonitrile;tris(iridium);bis(1-methyl-3-phenyl-2H-imidazo[4,5-b]pyridin-2-ide);1,5,6-trimethyl-3-phenyl-2H-imidazo[4,5-b]pyridin-2-ide (CID 157254642) is 4-[4-tert-butyl-6-[4-[4-tert-butyl-6-(2-cyano-4-isocyanobenzene-6-id-1-yl)-2-pyridinyl]butyl]-2-pyridinyl]-3-isocyanobenzene-5-ide-1-carbonitrile;4-[6-[4-[6-(2-cyano-4-isocyanobenzene-6-id-1-yl)-4-cyclohexyl-2-pyridinyl]butyl]-4-cyclohexyl-2-pyridinyl]-3-isocyanobenzene-5-ide-1-carbonitrile;4-[6-[4-[6-(2-cyano-4-isocyanobenzene-6-id-1-yl)-4-propyl-2-pyridinyl]butyl]-4-propyl-2-pyridinyl]-3-isocyanobenzene-5-ide-1-carbonitrile;tris(iridium);bis(1-methyl-3-phenyl-2H-imidazo[4,5-b]pyridin-2-ide);1,5,6-trimethyl-3-phenyl-2H-imidazo[4,5-b]pyridin-2-ide.

What is the SMILES notation for 4-[4-tert-butyl-6-[4-[4-tert-butyl-6-(2-cyano-4-isocyanobenzene-6-id-1-yl)-2-pyridinyl]butyl]-2-pyridinyl]-3-isocyanobenzene-5-ide-1-carbonitrile;4-[6-[4-[6-(2-cyano-4-isocyanobenzene-6-id-1-yl)-4-cyclohexyl-2-pyridinyl]butyl]-4-cyclohexyl-2-pyridinyl]-3-isocyanobenzene-5-ide-1-carbonitrile;4-[6-[4-[6-(2-cyano-4-isocyanobenzene-6-id-1-yl)-4-propyl-2-pyridinyl]butyl]-4-propyl-2-pyridinyl]-3-isocyanobenzene-5-ide-1-carbonitrile;tris(iridium);bis(1-methyl-3-phenyl-2H-imidazo[4,5-b]pyridin-2-ide);1,5,6-trimethyl-3-phenyl-2H-imidazo[4,5-b]pyridin-2-ide?

The canonical SMILES for 4-[4-tert-butyl-6-[4-[4-tert-butyl-6-(2-cyano-4-isocyanobenzene-6-id-1-yl)-2-pyridinyl]butyl]-2-pyridinyl]-3-isocyanobenzene-5-ide-1-carbonitrile;4-[6-[4-[6-(2-cyano-4-isocyanobenzene-6-id-1-yl)-4-cyclohexyl-2-pyridinyl]butyl]-4-cyclohexyl-2-pyridinyl]-3-isocyanobenzene-5-ide-1-carbonitrile;4-[6-[4-[6-(2-cyano-4-isocyanobenzene-6-id-1-yl)-4-propyl-2-pyridinyl]butyl]-4-propyl-2-pyridinyl]-3-isocyanobenzene-5-ide-1-carbonitrile;tris(iridium);bis(1-methyl-3-phenyl-2H-imidazo[4,5-b]pyridin-2-ide);1,5,6-trimethyl-3-phenyl-2H-imidazo[4,5-b]pyridin-2-ide is CN1[CH-]N(c2[c-]cccc2)c2ncccc21.CN1[CH-]N(c2[c-]cccc2)c2ncccc21.Cc1cc2c(nc1C)N(c1[c-]cccc1)[CH-]N2C.[C-]#[N+]c1c[c-]c(-c2cc(C(C)(C)C)cc(CCCCc3cc(C(C)(C)C)cc(-c4[c-]cc(C#N)cc4[N+]#[C-])n3)n2)c(C#N)c1.[C-]#[N+]c1c[c-]c(-c2cc(C3CCCCC3)cc(CCCCc3cc(C4CCCCC4)cc(-c4[c-]cc(C#N)cc4[N+]#[C-])n3)n2)c(C#N)c1.[C-]#[N+]c1c[c-]c(-c2cc(CCC)cc(CCCCc3cc(CCC)cc(-c4[c-]cc(C#N)cc4[N+]#[C-])n3)n2)c(C#N)c1.[Ir].[Ir].[Ir].

What is the InChIKey of 4-[4-tert-butyl-6-[4-[4-tert-butyl-6-(2-cyano-4-isocyanobenzene-6-id-1-yl)-2-pyridinyl]butyl]-2-pyridinyl]-3-isocyanobenzene-5-ide-1-carbonitrile;4-[6-[4-[6-(2-cyano-4-isocyanobenzene-6-id-1-yl)-4-cyclohexyl-2-pyridinyl]butyl]-4-cyclohexyl-2-pyridinyl]-3-isocyanobenzene-5-ide-1-carbonitrile;4-[6-[4-[6-(2-cyano-4-isocyanobenzene-6-id-1-yl)-4-propyl-2-pyridinyl]butyl]-4-propyl-2-pyridinyl]-3-isocyanobenzene-5-ide-1-carbonitrile;tris(iridium);bis(1-methyl-3-phenyl-2H-imidazo[4,5-b]pyridin-2-ide);1,5,6-trimethyl-3-phenyl-2H-imidazo[4,5-b]pyridin-2-ide?

The InChIKey is JGBOSLSQNCRSIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H38N6.C38H34N6.C36H30N6.C15H15N3.2C13H11N3.3Ir/c1-45-35-18-20-38(34(24-35)28-44)41-25-32(30-11-5-3-6-12-30)22-36(47-41)15-9-10-16-37-23-33(31-13-7-4-8-14-31)26-42(48-37)39-19-17-29(27-43)21-40(39)46-2;1-37(2,3)27-19-30(43-35(21-27)32-16-14-29(41-7)18-26(32)24-40)11-9-10-12-31-20-28(38(4,5)6)22-36(44-31)33-15-13-25(23-39)17-34(33)42-8;1-5-9-25-17-30(41-35(19-25)32-16-14-29(39-3)22-28(32)24-38)11-7-8-12-31-18-26(10-6-2)20-36(42-31)33-15-13-27(23-37)21-34(33)40-4;1-11-9-14-15(16-12(11)2)18(10-17(14)3)13-7-5-4-6-8-13;2*1-15-10-16(11-6-3-2-4-7-11)13-12(15)8-5-9-14-13;;;/h17-18,21-26,30-31H,3-16H2;13-14,17-22H,9-12H2,1-6H3;13-14,17-22H,5-12H2,1-2H3;4-7,9-10H,1-3H3;2*2-6,8-10H,1H3;;;/q6*-2;;;.

What are the key properties of 4-[4-tert-butyl-6-[4-[4-tert-butyl-6-(2-cyano-4-isocyanobenzene-6-id-1-yl)-2-pyridinyl]butyl]-2-pyridinyl]-3-isocyanobenzene-5-ide-1-carbonitrile;4-[6-[4-[6-(2-cyano-4-isocyanobenzene-6-id-1-yl)-4-cyclohexyl-2-pyridinyl]butyl]-4-cyclohexyl-2-pyridinyl]-3-isocyanobenzene-5-ide-1-carbonitrile;4-[6-[4-[6-(2-cyano-4-isocyanobenzene-6-id-1-yl)-4-propyl-2-pyridinyl]butyl]-4-propyl-2-pyridinyl]-3-isocyanobenzene-5-ide-1-carbonitrile;tris(iridium);bis(1-methyl-3-phenyl-2H-imidazo[4,5-b]pyridin-2-ide);1,5,6-trimethyl-3-phenyl-2H-imidazo[4,5-b]pyridin-2-ide?

4-[4-tert-butyl-6-[4-[4-tert-butyl-6-(2-cyano-4-isocyanobenzene-6-id-1-yl)-2-pyridinyl]butyl]-2-pyridinyl]-3-isocyanobenzene-5-ide-1-carbonitrile;4-[6-[4-[6-(2-cyano-4-isocyanobenzene-6-id-1-yl)-4-cyclohexyl-2-pyridinyl]butyl]-4-cyclohexyl-2-pyridinyl]-3-isocyanobenzene-5-ide-1-carbonitrile;4-[6-[4-[6-(2-cyano-4-isocyanobenzene-6-id-1-yl)-4-propyl-2-pyridinyl]butyl]-4-propyl-2-pyridinyl]-3-isocyanobenzene-5-ide-1-carbonitrile;tris(iridium);bis(1-methyl-3-phenyl-2H-imidazo[4,5-b]pyridin-2-ide);1,5,6-trimethyl-3-phenyl-2H-imidazo[4,5-b]pyridin-2-ide has a molecular weight of 2980.68 g/mol, XLogP of 37.44, 30 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-tert-butyl-6-[4-[4-tert-butyl-6-(2-cyano-4-isocyanobenzene-6-id-1-yl)-2-pyridinyl]butyl]-2-pyridinyl]-3-isocyanobenzene-5-ide-1-carbonitrile;4-[6-[4-[6-(2-cyano-4-isocyanobenzene-6-id-1-yl)-4-cyclohexyl-2-pyridinyl]butyl]-4-cyclohexyl-2-pyridinyl]-3-isocyanobenzene-5-ide-1-carbonitrile;4-[6-[4-[6-(2-cyano-4-isocyanobenzene-6-id-1-yl)-4-propyl-2-pyridinyl]butyl]-4-propyl-2-pyridinyl]-3-isocyanobenzene-5-ide-1-carbonitrile;tris(iridium);bis(1-methyl-3-phenyl-2H-imidazo[4,5-b]pyridin-2-ide);1,5,6-trimethyl-3-phenyl-2H-imidazo[4,5-b]pyridin-2-ide is sourced from PubChem (CID 157254642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).