1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;3-[3,5-bis(4-tert-butylphenyl)phenyl]-N-(2,6-dimethylphenyl)-N'-ethanimidoylbenzene-6-ide-1-carboximidamide;3-[3,5-bis(4-tert-butylphenyl)phenyl]-N'-ethanimidoyl-N-methylbenzene-6-ide-1-carboximidamide;bis(2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine);tetrakis(iridium)

C188H190Ir4N15-5 — CID 161323513

IUPAC1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;3-[3,5-bis(4-tert-butylphenyl)phenyl]-N-(2,6-dimethylphenyl)-N'-ethanimidoylbenzene-6-ide-1-carboximidamide;3-[3,5-bis(4-tert-butylphenyl)phenyl]-N'-ethanimidoyl-N-methylbenzene-6-ide-1-carboximidamide;bis(2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine);tetrakis(iridium)
SMILESCC(C)(C)c1ccc(-c2cc(-c3ccc(C(C)(C)C)cc3)cc(-c3cc[c-]c(-c4nccc5ccccc45)c3)c2)cc1.CC(C)(C)c1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3ccc(-c4[c-]cccc4)nc3)n2)cc1.CC(C)(C)c1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3ccc(-c4[c-]cccc4)nc3)n2)cc1.[H]/N=C(C)/N=C(\NC)c1[c-]ccc(-c2cc(-c3ccc(C(C)(C)C)cc3)cc(-c3ccc(C(C)(C)C)cc3)c2)c1.[H]/N=C(C)/N=C(\Nc1c(C)cccc1C)c1[c-]ccc(-c2cc(-c3ccc(C(C)(C)C)cc3)cc(-c3ccc(C(C)(C)C)cc3)c2)c1.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C43H46N3.C41H38N.C36H40N3.2C34H33N4.4Ir/c1-28-12-10-13-29(2)40(28)46-41(45-30(3)44)34-15-11-14-33(24-34)37-26-35(31-16-20-38(21-17-31)42(4,5)6)25-36(27-37)32-18-22-39(23-19-32)43(7,8)9;1-40(2,3)36-18-14-28(15-19-36)33-25-34(29-16-20-37(21-17-29)41(4,5)6)27-35(26-33)31-11-9-12-32(24-31)39-38-13-8-7-10-30(38)22-23-42-39;1-24(37)39-34(38-8)28-11-9-10-27(20-28)31-22-29(25-12-16-32(17-13-25)35(2,3)4)21-30(23-31)26-14-18-33(19-15-26)36(5,6)7;2*1-33(2,3)27-17-12-24(13-18-27)30-36-31(25-14-19-28(20-15-25)34(4,5)6)38-32(37-30)26-16-21-29(35-22-26)23-10-8-7-9-11-23;;;;/h10-14,16-27H,1-9H3,(H2,44,45,46);7-11,13-27H,1-6H3;9-10,12-23H,1-8H3,(H2,37,38,39);2*7-10,12-22H,1-6H3;;;;/q5*-1;;;;
InChIKeyCNSJFVAOOVNRNL-UHFFFAOYSA-N
MW3428.56 g/mol
LogP48.55
Rot. Bonds21

About 1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;3-[3,5-bis(4-tert-butylphenyl)phenyl]-N-(2,6-dimethylphenyl)-N'-ethanimidoylbenzene-6-ide-1-carboximidamide;3-[3,5-bis(4-tert-butylphenyl)phenyl]-N'-ethanimidoyl-N-methylbenzene-6-ide-1-carboximidamide;bis(2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine);tetrakis(iridium)

1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;3-[3,5-bis(4-tert-butylphenyl)phenyl]-N-(2,6-dimethylphenyl)-N'-ethanimidoylbenzene-6-ide-1-carboximidamide;3-[3,5-bis(4-tert-butylphenyl)phenyl]-N'-ethanimidoyl-N-methylbenzene-6-ide-1-carboximidamide;bis(2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine);tetrakis(iridium) (PubChem CID 161323513) has the molecular formula C188H190Ir4N15-5 and a molecular weight of 3428.56 g/mol. Its IUPAC name is 1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;3-[3,5-bis(4-tert-butylphenyl)phenyl]-N-(2,6-dimethylphenyl)-N'-ethanimidoylbenzene-6-ide-1-carboximidamide;3-[3,5-bis(4-tert-butylphenyl)phenyl]-N'-ethanimidoyl-N-methylbenzene-6-ide-1-carboximidamide;bis(2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine);tetrakis(iridium).

Molecular Properties

Compound Name1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;3-[3,5-bis(4-tert-butylphenyl)phenyl]-N-(2,6-dimethylphenyl)-N'-ethanimidoylbenzene-6-ide-1-carboximidamide;3-[3,5-bis(4-tert-butylphenyl)phenyl]-N'-ethanimidoyl-N-methylbenzene-6-ide-1-carboximidamide;bis(2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine);tetrakis(iridium)
PubChem CID161323513
Molecular FormulaC188H190Ir4N15-5
Molecular Weight3428.56 g/mol
Exact Mass3429.39
IUPAC Name1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;3-[3,5-bis(4-tert-butylphenyl)phenyl]-N-(2,6-dimethylphenyl)-N'-ethanimidoylbenzene-6-ide-1-carboximidamide;3-[3,5-bis(4-tert-butylphenyl)phenyl]-N'-ethanimidoyl-N-methylbenzene-6-ide-1-carboximidamide;bis(2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine);tetrakis(iridium)
SMILESCC(C)(C)c1ccc(-c2cc(-c3ccc(C(C)(C)C)cc3)cc(-c3cc[c-]c(-c4nccc5ccccc45)c3)c2)cc1.CC(C)(C)c1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3ccc(-c4[c-]cccc4)nc3)n2)cc1.CC(C)(C)c1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3ccc(-c4[c-]cccc4)nc3)n2)cc1.[H]/N=C(C)/N=C(\NC)c1[c-]ccc(-c2cc(-c3ccc(C(C)(C)C)cc3)cc(-c3ccc(C(C)(C)C)cc3)c2)c1.[H]/N=C(C)/N=C(\Nc1c(C)cccc1C)c1[c-]ccc(-c2cc(-c3ccc(C(C)(C)C)cc3)cc(-c3ccc(C(C)(C)C)cc3)c2)c1.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C43H46N3.C41H38N.C36H40N3.2C34H33N4.4Ir/c1-28-12-10-13-29(2)40(28)46-41(45-30(3)44)34-15-11-14-33(24-34)37-26-35(31-16-20-38(21-17-31)42(4,5)6)25-36(27-37)32-18-22-39(23-19-32)43(7,8)9;1-40(2,3)36-18-14-28(15-19-36)33-25-34(29-16-20-37(21-17-29)41(4,5)6)27-35(26-33)31-11-9-12-32(24-31)39-38-13-8-7-10-30(38)22-23-42-39;1-24(37)39-34(38-8)28-11-9-10-27(20-28)31-22-29(25-12-16-32(17-13-25)35(2,3)4)21-30(23-31)26-14-18-33(19-15-26)36(5,6)7;2*1-33(2,3)27-17-12-24(13-18-27)30-36-31(25-14-19-28(20-15-25)34(4,5)6)38-32(37-30)26-16-21-29(35-22-26)23-10-8-7-9-11-23;;;;/h10-14,16-27H,1-9H3,(H2,44,45,46);7-11,13-27H,1-6H3;9-10,12-23H,1-8H3,(H2,37,38,39);2*7-10,12-22H,1-6H3;;;;/q5*-1;;;;
InChIKeyCNSJFVAOOVNRNL-UHFFFAOYSA-N
XLogP48.55
TPSA212.49 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms207
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003428.56
LogP ≤ 548.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;3-[3,5-bis(4-tert-butylphenyl)phenyl]-N-(2,6-dimethylphenyl)-N'-ethanimidoylbenzene-6-ide-1-carboximidamide;3-[3,5-bis(4-tert-butylphenyl)phenyl]-N'-ethanimidoyl-N-methylbenzene-6-ide-1-carboximidamide;bis(2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine);tetrakis(iridium) with MolForge

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Related Compounds

1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]-2H-naphthalen-2-ide;bis(2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine);bis(iridium);iridium(3+)
CID 158055297
3-[3,5-bis(4-tert-butylphenyl)phenyl]-N-[4-[3,5-bis(4-tert-butylphenyl)phenyl]-2,6-dimethylphenyl]-N'-ethanimidoylbenzene-6-ide-1-carboximidamide;N-[4-[3,5-bis(4-tert-butylphenyl)phenyl]-2,6-dimethylphenyl]-N'-ethanimidoylbenzenecarboximidamide;3-[3,5-bis(4-tert-butylphenyl)phenyl]-N-(2,6-dimethylphenyl)-N'-ethanimidoylbenzene-6-ide-1-carboximidamide;3-[3,5-bis(4-tert-butylphenyl)phenyl]-N'-ethanimidoyl-N-methylbenzene-6-ide-1-carboximidamide;3-[3-(3,5-diphenylphenyl)phenyl]-N'-ethanimidoyl-N-methylbenzene-6-ide-1-carboximidamide;1-(4-hexyl-2,6-dimethylphenyl)-2-phenylimidazole;hexakis(iridium)
CID 159493856
2,4-bis(4-tert-butylphenyl)-6-[6-[3-[4-methyl-3,5-bis[4-methyl-3,5-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]-3-pyridinyl]-1,3,5-triazine;2-[6-[3-[3,5-bis(4-tert-butylphenyl)-4-methylphenyl]benzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine;bis(1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline);bis(iridium)
CID 158294304
1-[3-[4-[4,6-bis[3-(3,5-diphenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzene-6-id-1-yl]isoquinoline;iridium
CID 140786432
1-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]benzene-6-id-1-yl]isoquinoline;iridium;pyridine-2-carboxylic acid
CID 140786400
1-[3-[3-[3,5-bis(3,5-diphenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]isoquinoline;2-[3-[3-[3,5-bis(3,5-diphenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine;1-[3-[3-[3-(3,5-diphenylphenyl)-5-phenylphenyl]phenyl]benzene-6-id-1-yl]isoquinoline;tris(iridium);tris(1-phenylisoquinoline)
CID 159344194
1-[3-[3-(3,5-diphenylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;2-[3-[3-(3,5-diphenylphenyl)phenyl]benzene-6-id-1-yl]pyridine;2,4-diphenyl-6-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]-1,3,5-triazine;tris(iridium)
CID 162222367
1-[3-[3-(3,5-dipyridin-3-ylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;iridium;1-phenylisoquinoline
CID 140587029
2-[3-[3-[3,5-bis(3,5-dipyridin-3-ylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine;1-[3-[3-(3,5-diphenylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;2-[3-[3-(3,5-diphenylphenyl)phenyl]benzene-6-id-1-yl]pyridine;2-[3-[3-[3-(3,5-diphenylphenyl)-5-phenylphenyl]phenyl]benzene-6-id-1-yl]pyridine;tetrakis(iridium);tris(1-phenylisoquinoline);2-phenylpyridine
CID 157485736
2-[6-[4-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine;iridium(3+);bis(2-phenylpyridine)
CID 59156336
2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium(3+);bis(2-phenylpyridine)
CID 59156326
iridium;1-[3-[3-(2-phenylpropan-2-yl)phenyl]benzene-6-id-1-yl]isoquinoline
CID 164927697

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;3-[3,5-bis(4-tert-butylphenyl)phenyl]-N-(2,6-dimethylphenyl)-N'-ethanimidoylbenzene-6-ide-1-carboximidamide;3-[3,5-bis(4-tert-butylphenyl)phenyl]-N'-ethanimidoyl-N-methylbenzene-6-ide-1-carboximidamide;bis(2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine);tetrakis(iridium)?
The IUPAC name of 1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;3-[3,5-bis(4-tert-butylphenyl)phenyl]-N-(2,6-dimethylphenyl)-N'-ethanimidoylbenzene-6-ide-1-carboximidamide;3-[3,5-bis(4-tert-butylphenyl)phenyl]-N'-ethanimidoyl-N-methylbenzene-6-ide-1-carboximidamide;bis(2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine);tetrakis(iridium) (CID 161323513) is 1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;3-[3,5-bis(4-tert-butylphenyl)phenyl]-N-(2,6-dimethylphenyl)-N'-ethanimidoylbenzene-6-ide-1-carboximidamide;3-[3,5-bis(4-tert-butylphenyl)phenyl]-N'-ethanimidoyl-N-methylbenzene-6-ide-1-carboximidamide;bis(2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine);tetrakis(iridium).
What is the SMILES notation for 1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;3-[3,5-bis(4-tert-butylphenyl)phenyl]-N-(2,6-dimethylphenyl)-N'-ethanimidoylbenzene-6-ide-1-carboximidamide;3-[3,5-bis(4-tert-butylphenyl)phenyl]-N'-ethanimidoyl-N-methylbenzene-6-ide-1-carboximidamide;bis(2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine);tetrakis(iridium)?
The canonical SMILES for 1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;3-[3,5-bis(4-tert-butylphenyl)phenyl]-N-(2,6-dimethylphenyl)-N'-ethanimidoylbenzene-6-ide-1-carboximidamide;3-[3,5-bis(4-tert-butylphenyl)phenyl]-N'-ethanimidoyl-N-methylbenzene-6-ide-1-carboximidamide;bis(2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine);tetrakis(iridium) is CC(C)(C)c1ccc(-c2cc(-c3ccc(C(C)(C)C)cc3)cc(-c3cc[c-]c(-c4nccc5ccccc45)c3)c2)cc1.CC(C)(C)c1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3ccc(-c4[c-]cccc4)nc3)n2)cc1.CC(C)(C)c1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3ccc(-c4[c-]cccc4)nc3)n2)cc1.[H]/N=C(C)/N=C(\NC)c1[c-]ccc(-c2cc(-c3ccc(C(C)(C)C)cc3)cc(-c3ccc(C(C)(C)C)cc3)c2)c1.[H]/N=C(C)/N=C(\Nc1c(C)cccc1C)c1[c-]ccc(-c2cc(-c3ccc(C(C)(C)C)cc3)cc(-c3ccc(C(C)(C)C)cc3)c2)c1.[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of 1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;3-[3,5-bis(4-tert-butylphenyl)phenyl]-N-(2,6-dimethylphenyl)-N'-ethanimidoylbenzene-6-ide-1-carboximidamide;3-[3,5-bis(4-tert-butylphenyl)phenyl]-N'-ethanimidoyl-N-methylbenzene-6-ide-1-carboximidamide;bis(2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine);tetrakis(iridium)?
The InChIKey is CNSJFVAOOVNRNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H46N3.C41H38N.C36H40N3.2C34H33N4.4Ir/c1-28-12-10-13-29(2)40(28)46-41(45-30(3)44)34-15-11-14-33(24-34)37-26-35(31-16-20-38(21-17-31)42(4,5)6)25-36(27-37)32-18-22-39(23-19-32)43(7,8)9;1-40(2,3)36-18-14-28(15-19-36)33-25-34(29-16-20-37(21-17-29)41(4,5)6)27-35(26-33)31-11-9-12-32(24-31)39-38-13-8-7-10-30(38)22-23-42-39;1-24(37)39-34(38-8)28-11-9-10-27(20-28)31-22-29(25-12-16-32(17-13-25)35(2,3)4)21-30(23-31)26-14-18-33(19-15-26)36(5,6)7;2*1-33(2,3)27-17-12-24(13-18-27)30-36-31(25-14-19-28(20-15-25)34(4,5)6)38-32(37-30)26-16-21-29(35-22-26)23-10-8-7-9-11-23;;;;/h10-14,16-27H,1-9H3,(H2,44,45,46);7-11,13-27H,1-6H3;9-10,12-23H,1-8H3,(H2,37,38,39);2*7-10,12-22H,1-6H3;;;;/q5*-1;;;;.
What are the key properties of 1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;3-[3,5-bis(4-tert-butylphenyl)phenyl]-N-(2,6-dimethylphenyl)-N'-ethanimidoylbenzene-6-ide-1-carboximidamide;3-[3,5-bis(4-tert-butylphenyl)phenyl]-N'-ethanimidoyl-N-methylbenzene-6-ide-1-carboximidamide;bis(2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine);tetrakis(iridium)?
1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;3-[3,5-bis(4-tert-butylphenyl)phenyl]-N-(2,6-dimethylphenyl)-N'-ethanimidoylbenzene-6-ide-1-carboximidamide;3-[3,5-bis(4-tert-butylphenyl)phenyl]-N'-ethanimidoyl-N-methylbenzene-6-ide-1-carboximidamide;bis(2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine);tetrakis(iridium) has a molecular weight of 3428.56 g/mol, XLogP of 48.55, 21 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;3-[3,5-bis(4-tert-butylphenyl)phenyl]-N-(2,6-dimethylphenyl)-N'-ethanimidoylbenzene-6-ide-1-carboximidamide;3-[3,5-bis(4-tert-butylphenyl)phenyl]-N'-ethanimidoyl-N-methylbenzene-6-ide-1-carboximidamide;bis(2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine);tetrakis(iridium) is sourced from PubChem (CID 161323513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).