1-tert-butyl-7-methyl-3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-4H-isoquinolin-4-ide;4-tert-butyl-2-phenylpyridine;iridium

C54H56IrN4-2 — CID 177286211

IUPAC1-tert-butyl-7-methyl-3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-4H-isoquinolin-4-ide;4-tert-butyl-2-phenylpyridine;iridium
SMILESCC(C)(C)c1ccnc(-c2[c-]cccc2)c1.Cc1ccc2[c-]c(-c3nc4ccccc4n3-c3c(C(C)C)cc(-c4ccccc4)cc3C(C)C)nc(C(C)(C)C)c2c1.[Ir]
InChIInChI=1S/C39H40N3.C15H16N.Ir/c1-24(2)30-21-29(27-14-10-9-11-15-27)22-31(25(3)4)36(30)42-35-17-13-12-16-33(35)41-38(42)34-23-28-19-18-26(5)20-32(28)37(40-34)39(6,7)8;1-15(2,3)13-9-10-16-14(11-13)12-7-5-4-6-8-12;/h9-22,24-25H,1-8H3;4-7,9-11H,1-3H3;/q2*-1;
InChIKeyKATPPQRCKLTSGP-UHFFFAOYSA-N
MW953.29 g/mol
LogP14.40
Rot. Bonds6

About 1-tert-butyl-7-methyl-3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-4H-isoquinolin-4-ide;4-tert-butyl-2-phenylpyridine;iridium

1-tert-butyl-7-methyl-3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-4H-isoquinolin-4-ide;4-tert-butyl-2-phenylpyridine;iridium (PubChem CID 177286211) has the molecular formula C54H56IrN4-2 and a molecular weight of 953.29 g/mol. Its IUPAC name is 1-tert-butyl-7-methyl-3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-4H-isoquinolin-4-ide;4-tert-butyl-2-phenylpyridine;iridium.

Molecular Properties

Compound Name1-tert-butyl-7-methyl-3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-4H-isoquinolin-4-ide;4-tert-butyl-2-phenylpyridine;iridium
PubChem CID177286211
Molecular FormulaC54H56IrN4-2
Molecular Weight953.29 g/mol
Exact Mass953.41
IUPAC Name1-tert-butyl-7-methyl-3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-4H-isoquinolin-4-ide;4-tert-butyl-2-phenylpyridine;iridium
SMILESCC(C)(C)c1ccnc(-c2[c-]cccc2)c1.Cc1ccc2[c-]c(-c3nc4ccccc4n3-c3c(C(C)C)cc(-c4ccccc4)cc3C(C)C)nc(C(C)(C)C)c2c1.[Ir]
InChIInChI=1S/C39H40N3.C15H16N.Ir/c1-24(2)30-21-29(27-14-10-9-11-15-27)22-31(25(3)4)36(30)42-35-17-13-12-16-33(35)41-38(42)34-23-28-19-18-26(5)20-32(28)37(40-34)39(6,7)8;1-15(2,3)13-9-10-16-14(11-13)12-7-5-4-6-8-12;/h9-22,24-25H,1-8H3;4-7,9-11H,1-3H3;/q2*-1;
InChIKeyKATPPQRCKLTSGP-UHFFFAOYSA-N
XLogP14.40
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500953.29
LogP ≤ 514.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 171461717
CID 171461717
2-tert-butyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-f][1,3]benzoxazol-7-ide;4-tert-butyl-2-phenylpyridine;iridium
CID 176752075
4-tert-butyl-2-phenylpyridine;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-phenyl-6-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole
CID 176583831
CID 176724428
CID 176724428
4-tert-butyl-2-phenylpyridine;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-(trideuteriomethyl)-9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl]benzimidazole
CID 176724438
CID 176624390
CID 176624390
CID 176617804
CID 176617804
CID 176624392
CID 176624392
CID 176823231
CID 176823231
CID 177264559
CID 177264559
CID 176823065
CID 176823065
iridium;2-(8-methyl-2-phenyl-4H-[1]benzofuro[6,7-b][1]benzofuran-4-id-5-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenylpyridine
CID 171426253

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-7-methyl-3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-4H-isoquinolin-4-ide;4-tert-butyl-2-phenylpyridine;iridium?
The IUPAC name of 1-tert-butyl-7-methyl-3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-4H-isoquinolin-4-ide;4-tert-butyl-2-phenylpyridine;iridium (CID 177286211) is 1-tert-butyl-7-methyl-3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-4H-isoquinolin-4-ide;4-tert-butyl-2-phenylpyridine;iridium.
What is the SMILES notation for 1-tert-butyl-7-methyl-3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-4H-isoquinolin-4-ide;4-tert-butyl-2-phenylpyridine;iridium?
The canonical SMILES for 1-tert-butyl-7-methyl-3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-4H-isoquinolin-4-ide;4-tert-butyl-2-phenylpyridine;iridium is CC(C)(C)c1ccnc(-c2[c-]cccc2)c1.Cc1ccc2[c-]c(-c3nc4ccccc4n3-c3c(C(C)C)cc(-c4ccccc4)cc3C(C)C)nc(C(C)(C)C)c2c1.[Ir].
What is the InChIKey of 1-tert-butyl-7-methyl-3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-4H-isoquinolin-4-ide;4-tert-butyl-2-phenylpyridine;iridium?
The InChIKey is KATPPQRCKLTSGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40N3.C15H16N.Ir/c1-24(2)30-21-29(27-14-10-9-11-15-27)22-31(25(3)4)36(30)42-35-17-13-12-16-33(35)41-38(42)34-23-28-19-18-26(5)20-32(28)37(40-34)39(6,7)8;1-15(2,3)13-9-10-16-14(11-13)12-7-5-4-6-8-12;/h9-22,24-25H,1-8H3;4-7,9-11H,1-3H3;/q2*-1;.
What are the key properties of 1-tert-butyl-7-methyl-3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-4H-isoquinolin-4-ide;4-tert-butyl-2-phenylpyridine;iridium?
1-tert-butyl-7-methyl-3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-4H-isoquinolin-4-ide;4-tert-butyl-2-phenylpyridine;iridium has a molecular weight of 953.29 g/mol, XLogP of 14.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-7-methyl-3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-4H-isoquinolin-4-ide;4-tert-butyl-2-phenylpyridine;iridium is sourced from PubChem (CID 177286211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).