1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole;iridium;5-methyl-6-phenyl-5,7,15-triazaheptacyclo[13.10.1.02,14.03,11.04,8.016,21.022,26]hexacosa-1(25),2(14),3(11),4(8),6,9,12,16,18,20,22(26),23-dodecaene

C55H43IrN5-2 — CID 176796334

IUPAC1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole;iridium;5-methyl-6-phenyl-5,7,15-triazaheptacyclo[13.10.1.02,14.03,11.04,8.016,21.022,26]hexacosa-1(25),2(14),3(11),4(8),6,9,12,16,18,20,22(26),23-dodecaene
SMILESCC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]cccc2)nc2ccccc21.Cn1c(-c2[c-]cccc2)nc2ccc3ccc4c(c5cccc6c7ccccc7n4c65)c3c21.[Ir]
InChIInChI=1S/C30H18N3.C25H25N2.Ir/c1-32-29-23(31-30(32)19-8-3-2-4-9-19)16-14-18-15-17-25-27(26(18)29)22-12-7-11-21-20-10-5-6-13-24(20)33(25)28(21)22;1-17(2)20-13-10-14-21(18(3)4)24(20)27-23-16-9-8-15-22(23)26-25(27)19-11-6-5-7-12-19;/h2-8,10-17H,1H3;5-11,13-18H,1-4H3;/q2*-1;
InChIKeyUSUJOWCMFIYQBH-UHFFFAOYSA-N
MW966.20 g/mol
LogP14.08
Rot. Bonds5

About 1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole;iridium;5-methyl-6-phenyl-5,7,15-triazaheptacyclo[13.10.1.02,14.03,11.04,8.016,21.022,26]hexacosa-1(25),2(14),3(11),4(8),6,9,12,16,18,20,22(26),23-dodecaene

1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole;iridium;5-methyl-6-phenyl-5,7,15-triazaheptacyclo[13.10.1.02,14.03,11.04,8.016,21.022,26]hexacosa-1(25),2(14),3(11),4(8),6,9,12,16,18,20,22(26),23-dodecaene (PubChem CID 176796334) has the molecular formula C55H43IrN5-2 and a molecular weight of 966.20 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole;iridium;5-methyl-6-phenyl-5,7,15-triazaheptacyclo[13.10.1.02,14.03,11.04,8.016,21.022,26]hexacosa-1(25),2(14),3(11),4(8),6,9,12,16,18,20,22(26),23-dodecaene.

Molecular Properties

Compound Name1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole;iridium;5-methyl-6-phenyl-5,7,15-triazaheptacyclo[13.10.1.02,14.03,11.04,8.016,21.022,26]hexacosa-1(25),2(14),3(11),4(8),6,9,12,16,18,20,22(26),23-dodecaene
PubChem CID176796334
Molecular FormulaC55H43IrN5-2
Molecular Weight966.20 g/mol
Exact Mass966.32
IUPAC Name1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole;iridium;5-methyl-6-phenyl-5,7,15-triazaheptacyclo[13.10.1.02,14.03,11.04,8.016,21.022,26]hexacosa-1(25),2(14),3(11),4(8),6,9,12,16,18,20,22(26),23-dodecaene
SMILESCC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]cccc2)nc2ccccc21.Cn1c(-c2[c-]cccc2)nc2ccc3ccc4c(c5cccc6c7ccccc7n4c65)c3c21.[Ir]
InChIInChI=1S/C30H18N3.C25H25N2.Ir/c1-32-29-23(31-30(32)19-8-3-2-4-9-19)16-14-18-15-17-25-27(26(18)29)22-12-7-11-21-20-10-5-6-13-24(20)33(25)28(21)22;1-17(2)20-13-10-14-21(18(3)4)24(20)27-23-16-9-8-15-22(23)26-25(27)19-11-6-5-7-12-19;/h2-8,10-17H,1H3;5-11,13-18H,1-4H3;/q2*-1;
InChIKeyUSUJOWCMFIYQBH-UHFFFAOYSA-N
XLogP14.08
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500966.20
LogP ≤ 514.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole;iridium;5-methyl-6-phenyl-5,7,15-triazaheptacyclo[13.10.1.02,14.03,11.04,8.016,21.022,26]hexacosa-1(25),2(14),3(11),4(8),6,9,12,16,18,20,22(26),23-dodecaene with MolForge

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Related Compounds

iridium;5-methyl-2-phenylpyridine;9-methyl-8-phenyl-7,9,15-triazaheptacyclo[13.10.1.02,14.03,11.06,10.016,21.022,26]hexacosa-1(25),2(14),3(11),4,6(10),7,12,16,18,20,22(26),23-dodecaene
CID 176796323
2-(3H-dibenzofuran-3-id-4-yl)-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 167339169
4,5-dimethyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole;iridium
CID 140599983
CID 176814873
CID 176814873
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole;iridium
CID 170546330
1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[1-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole
CID 176751389
12-[2,6-di(propan-2-yl)phenyl]-13-phenyl-16-oxa-12,14-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,11(15),13-heptaene;iridium
CID 153300411
CID 176865471
CID 176865471
iridium;2-(3H-phenanthren-3-id-2-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenylpyridine
CID 164790859
bis(1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole);1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;tris(4-hydroxypent-3-en-2-one);tris(iridium);1-phenylisoquinoline;bis(2-phenylquinoline)
CID 158857908
CID 167332375
CID 167332375
iridium(3+);1-methyl-3-phenyl-2H-benzimidazol-1-ium-2-ide;6-methyl-7-phenyl-1,6,8-triazaheptacyclo[13.10.1.02,14.04,12.05,9.019,26.020,25]hexacosa-2(14),3,5(9),7,10,12,15,17,19(26),20,22,24-dodecaene
CID 176796362

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole;iridium;5-methyl-6-phenyl-5,7,15-triazaheptacyclo[13.10.1.02,14.03,11.04,8.016,21.022,26]hexacosa-1(25),2(14),3(11),4(8),6,9,12,16,18,20,22(26),23-dodecaene?
The IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole;iridium;5-methyl-6-phenyl-5,7,15-triazaheptacyclo[13.10.1.02,14.03,11.04,8.016,21.022,26]hexacosa-1(25),2(14),3(11),4(8),6,9,12,16,18,20,22(26),23-dodecaene (CID 176796334) is 1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole;iridium;5-methyl-6-phenyl-5,7,15-triazaheptacyclo[13.10.1.02,14.03,11.04,8.016,21.022,26]hexacosa-1(25),2(14),3(11),4(8),6,9,12,16,18,20,22(26),23-dodecaene.
What is the SMILES notation for 1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole;iridium;5-methyl-6-phenyl-5,7,15-triazaheptacyclo[13.10.1.02,14.03,11.04,8.016,21.022,26]hexacosa-1(25),2(14),3(11),4(8),6,9,12,16,18,20,22(26),23-dodecaene?
The canonical SMILES for 1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole;iridium;5-methyl-6-phenyl-5,7,15-triazaheptacyclo[13.10.1.02,14.03,11.04,8.016,21.022,26]hexacosa-1(25),2(14),3(11),4(8),6,9,12,16,18,20,22(26),23-dodecaene is CC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]cccc2)nc2ccccc21.Cn1c(-c2[c-]cccc2)nc2ccc3ccc4c(c5cccc6c7ccccc7n4c65)c3c21.[Ir].
What is the InChIKey of 1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole;iridium;5-methyl-6-phenyl-5,7,15-triazaheptacyclo[13.10.1.02,14.03,11.04,8.016,21.022,26]hexacosa-1(25),2(14),3(11),4(8),6,9,12,16,18,20,22(26),23-dodecaene?
The InChIKey is USUJOWCMFIYQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18N3.C25H25N2.Ir/c1-32-29-23(31-30(32)19-8-3-2-4-9-19)16-14-18-15-17-25-27(26(18)29)22-12-7-11-21-20-10-5-6-13-24(20)33(25)28(21)22;1-17(2)20-13-10-14-21(18(3)4)24(20)27-23-16-9-8-15-22(23)26-25(27)19-11-6-5-7-12-19;/h2-8,10-17H,1H3;5-11,13-18H,1-4H3;/q2*-1;.
What are the key properties of 1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole;iridium;5-methyl-6-phenyl-5,7,15-triazaheptacyclo[13.10.1.02,14.03,11.04,8.016,21.022,26]hexacosa-1(25),2(14),3(11),4(8),6,9,12,16,18,20,22(26),23-dodecaene?
1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole;iridium;5-methyl-6-phenyl-5,7,15-triazaheptacyclo[13.10.1.02,14.03,11.04,8.016,21.022,26]hexacosa-1(25),2(14),3(11),4(8),6,9,12,16,18,20,22(26),23-dodecaene has a molecular weight of 966.20 g/mol, XLogP of 14.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole;iridium;5-methyl-6-phenyl-5,7,15-triazaheptacyclo[13.10.1.02,14.03,11.04,8.016,21.022,26]hexacosa-1(25),2(14),3(11),4(8),6,9,12,16,18,20,22(26),23-dodecaene is sourced from PubChem (CID 176796334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).