1-[4-(4,5-dimethyl-3-phenyl-2H-imidazol-2-id-1-yl)butyl]-4,5-dimethyl-3-phenyl-2H-imidazol-2-ide;bis(iridium);bis(1-methyl-3-(4H-pyridin-4-id-3-yl)-2H-imidazo[4,5-b]pyrazin-2-ide);1-phenyl-3-[4-(3-phenyl-2H-imidazol-2-id-1-yl)butyl]-2H-imidazol-2-ide

C70H70Ir2N18-12 — CID 160590198

About 1-[4-(4,5-dimethyl-3-phenyl-2H-imidazol-2-id-1-yl)butyl]-4,5-dimethyl-3-phenyl-2H-imidazol-2-ide;bis(iridium);bis(1-methyl-3-(4H-pyridin-4-id-3-yl)-2H-imidazo[4,5-b]pyrazin-2-ide);1-phenyl-3-[4-(3-phenyl-2H-imidazol-2-id-1-yl)butyl]-2H-imidazol-2-ide

1-[4-(4,5-dimethyl-3-phenyl-2H-imidazol-2-id-1-yl)butyl]-4,5-dimethyl-3-phenyl-2H-imidazol-2-ide;bis(iridium);bis(1-methyl-3-(4H-pyridin-4-id-3-yl)-2H-imidazo[4,5-b]pyrazin-2-ide);1-phenyl-3-[4-(3-phenyl-2H-imidazol-2-id-1-yl)butyl]-2H-imidazol-2-ide (PubChem CID 160590198) has the molecular formula C70H70Ir2N18-12 and a molecular weight of 1547.89 g/mol. Its IUPAC name is 1-[4-(4,5-dimethyl-3-phenyl-2H-imidazol-2-id-1-yl)butyl]-4,5-dimethyl-3-phenyl-2H-imidazol-2-ide;bis(iridium);bis(1-methyl-3-(4H-pyridin-4-id-3-yl)-2H-imidazo[4,5-b]pyrazin-2-ide);1-phenyl-3-[4-(3-phenyl-2H-imidazol-2-id-1-yl)butyl]-2H-imidazol-2-ide.

Molecular Properties

• Compound Name: 1-[4-(4,5-dimethyl-3-phenyl-2H-imidazol-2-id-1-yl)butyl]-4,5-dimethyl-3-phenyl-2H-imidazol-2-ide;bis(iridium);bis(1-methyl-3-(4H-pyridin-4-id-3-yl)-2H-imidazo[4,5-b]pyrazin-2-ide);1-phenyl-3-[4-(3-phenyl-2H-imidazol-2-id-1-yl)butyl]-2H-imidazol-2-ide
• PubChem CID: 160590198
• Molecular Formula: C70H70Ir2N18-12
• Molecular Weight: 1547.89 g/mol
• Exact Mass: 1548.54
• IUPAC Name: 1-[4-(4,5-dimethyl-3-phenyl-2H-imidazol-2-id-1-yl)butyl]-4,5-dimethyl-3-phenyl-2H-imidazol-2-ide;bis(iridium);bis(1-methyl-3-(4H-pyridin-4-id-3-yl)-2H-imidazo[4,5-b]pyrazin-2-ide);1-phenyl-3-[4-(3-phenyl-2H-imidazol-2-id-1-yl)butyl]-2H-imidazol-2-ide
• SMILES: CC1=C(C)N(c2[c-]cccc2)[CH-]N1CCCCN1[CH-]N(c2[c-]cccc2)C(C)=C1C.CN1[CH-]N(c2[c-]ccnc2)c2nccnc21.CN1[CH-]N(c2[c-]ccnc2)c2nccnc21.[Ir].[Ir].[c-]1ccccc1N1C=CN(CCCCN2C=CN(c3[c-]cccc3)[CH-]2)[CH-]1
• InChI: InChI=1S/C26H30N4.C22H22N4.2C11H9N5.2Ir/c1-21-23(3)29(25-13-7-5-8-14-25)19-27(21)17-11-12-18-28-20-30(24(4)22(28)2)26-15-9-6-10-16-26;1-3-9-21(10-4-1)25-17-15-23(19-25)13-7-8-14-24-16-18-26(20-24)22-11-5-2-6-12-22;2*1-15-8-16(9-3-2-4-12-7-9)11-10(15)13-5-6-14-11;;/h5-10,13,15,19-20H,11-12,17-18H2,1-4H3;1-6,9,11,15-20H,7-8,13-14H2;2*2,4-8H,1H3;;/q2*-4;2*-2
• InChIKey: SJHCTDTXHQWESO-UHFFFAOYSA-N
• XLogP: 12.70
• TPSA: 116.22 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1547.89
LogP ≤ 5	12.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

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 1-[4-(4,5-dimethyl-3-phenyl-2H-imidazol-2-id-1-yl)butyl]-4,5-dimethyl-3-phenyl-2H-imidazol-2-ide;bis(iridium);bis(1-methyl-3-(4H-pyridin-4-id-3-yl)-2H-imidazo[4,5-b]pyrazin-2-ide);1-phenyl-3-[4-(3-phenyl-2H-imidazol-2-id-1-yl)butyl]-2H-imidazol-2-ide?

The IUPAC name of 1-[4-(4,5-dimethyl-3-phenyl-2H-imidazol-2-id-1-yl)butyl]-4,5-dimethyl-3-phenyl-2H-imidazol-2-ide;bis(iridium);bis(1-methyl-3-(4H-pyridin-4-id-3-yl)-2H-imidazo[4,5-b]pyrazin-2-ide);1-phenyl-3-[4-(3-phenyl-2H-imidazol-2-id-1-yl)butyl]-2H-imidazol-2-ide (CID 160590198) is 1-[4-(4,5-dimethyl-3-phenyl-2H-imidazol-2-id-1-yl)butyl]-4,5-dimethyl-3-phenyl-2H-imidazol-2-ide;bis(iridium);bis(1-methyl-3-(4H-pyridin-4-id-3-yl)-2H-imidazo[4,5-b]pyrazin-2-ide);1-phenyl-3-[4-(3-phenyl-2H-imidazol-2-id-1-yl)butyl]-2H-imidazol-2-ide.

What is the SMILES notation for 1-[4-(4,5-dimethyl-3-phenyl-2H-imidazol-2-id-1-yl)butyl]-4,5-dimethyl-3-phenyl-2H-imidazol-2-ide;bis(iridium);bis(1-methyl-3-(4H-pyridin-4-id-3-yl)-2H-imidazo[4,5-b]pyrazin-2-ide);1-phenyl-3-[4-(3-phenyl-2H-imidazol-2-id-1-yl)butyl]-2H-imidazol-2-ide?

The canonical SMILES for 1-[4-(4,5-dimethyl-3-phenyl-2H-imidazol-2-id-1-yl)butyl]-4,5-dimethyl-3-phenyl-2H-imidazol-2-ide;bis(iridium);bis(1-methyl-3-(4H-pyridin-4-id-3-yl)-2H-imidazo[4,5-b]pyrazin-2-ide);1-phenyl-3-[4-(3-phenyl-2H-imidazol-2-id-1-yl)butyl]-2H-imidazol-2-ide is CC1=C(C)N(c2[c-]cccc2)[CH-]N1CCCCN1[CH-]N(c2[c-]cccc2)C(C)=C1C.CN1[CH-]N(c2[c-]ccnc2)c2nccnc21.CN1[CH-]N(c2[c-]ccnc2)c2nccnc21.[Ir].[Ir].[c-]1ccccc1N1C=CN(CCCCN2C=CN(c3[c-]cccc3)[CH-]2)[CH-]1.

What is the InChIKey of 1-[4-(4,5-dimethyl-3-phenyl-2H-imidazol-2-id-1-yl)butyl]-4,5-dimethyl-3-phenyl-2H-imidazol-2-ide;bis(iridium);bis(1-methyl-3-(4H-pyridin-4-id-3-yl)-2H-imidazo[4,5-b]pyrazin-2-ide);1-phenyl-3-[4-(3-phenyl-2H-imidazol-2-id-1-yl)butyl]-2H-imidazol-2-ide?

The InChIKey is SJHCTDTXHQWESO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4.C22H22N4.2C11H9N5.2Ir/c1-21-23(3)29(25-13-7-5-8-14-25)19-27(21)17-11-12-18-28-20-30(24(4)22(28)2)26-15-9-6-10-16-26;1-3-9-21(10-4-1)25-17-15-23(19-25)13-7-8-14-24-16-18-26(20-24)22-11-5-2-6-12-22;2*1-15-8-16(9-3-2-4-12-7-9)11-10(15)13-5-6-14-11;;/h5-10,13,15,19-20H,11-12,17-18H2,1-4H3;1-6,9,11,15-20H,7-8,13-14H2;2*2,4-8H,1H3;;/q2*-4;2*-2;;.

What are the key properties of 1-[4-(4,5-dimethyl-3-phenyl-2H-imidazol-2-id-1-yl)butyl]-4,5-dimethyl-3-phenyl-2H-imidazol-2-ide;bis(iridium);bis(1-methyl-3-(4H-pyridin-4-id-3-yl)-2H-imidazo[4,5-b]pyrazin-2-ide);1-phenyl-3-[4-(3-phenyl-2H-imidazol-2-id-1-yl)butyl]-2H-imidazol-2-ide?

1-[4-(4,5-dimethyl-3-phenyl-2H-imidazol-2-id-1-yl)butyl]-4,5-dimethyl-3-phenyl-2H-imidazol-2-ide;bis(iridium);bis(1-methyl-3-(4H-pyridin-4-id-3-yl)-2H-imidazo[4,5-b]pyrazin-2-ide);1-phenyl-3-[4-(3-phenyl-2H-imidazol-2-id-1-yl)butyl]-2H-imidazol-2-ide has a molecular weight of 1547.89 g/mol, XLogP of 12.70, 16 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4,5-dimethyl-3-phenyl-2H-imidazol-2-id-1-yl)butyl]-4,5-dimethyl-3-phenyl-2H-imidazol-2-ide;bis(iridium);bis(1-methyl-3-(4H-pyridin-4-id-3-yl)-2H-imidazo[4,5-b]pyrazin-2-ide);1-phenyl-3-[4-(3-phenyl-2H-imidazol-2-id-1-yl)butyl]-2H-imidazol-2-ide is sourced from PubChem (CID 160590198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).