2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;1-(4-ethylbenzene-6-id-1-yl)isoquinoline;tris(4-hydroxypent-3-en-2-ylideneoxidanium);tetrakis(iridium);bis(1-phenylisoquinoline);4,6,10,12-tetrakis(4-tert-butylphenyl)-8-(4-methoxyphenyl)-3-aza-1-azoniatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene

C136H138Ir4N6O7 — CID 159189790

IUPAC2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;1-(4-ethylbenzene-6-id-1-yl)isoquinoline;tris(4-hydroxypent-3-en-2-ylideneoxidanium);tetrakis(iridium);bis(1-phenylisoquinoline);4,6,10,12-tetrakis(4-tert-butylphenyl)-8-(4-methoxyphenyl)-3-aza-1-azoniatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESCCc1c[c-]c(-c2nccc3ccccc23)cc1.COc1ccc(C2=C3C(c4ccc(C(C)(C)C)cc4)=CC(c4ccc(C(C)(C)C)cc4)=[N+]3Cn3c(-c4ccc(C(C)(C)C)cc4)cc(-c4ccc(C(C)(C)C)cc4)c32)cc1.Cc1[c-]c(-c2ccc3ccccc3n2)cc(C)c1.[H]/[O+]=C(\C)C=C(C)O.[H]/[O+]=C(\C)C=C(C)O.[H]/[O+]=C(\C)C=C(C)O.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C57H63N2O.2C17H14N.2C15H10N.3C5H8O2.4Ir/c1-54(2,3)42-24-14-37(15-25-42)47-34-49(39-18-28-44(29-19-39)56(7,8)9)58-36-59-50(40-20-30-45(31-21-40)57(10,11)12)35-48(38-16-26-43(27-17-38)55(4,5)6)53(59)51(52(47)58)41-22-32-46(60-13)33-23-41;1-12-9-13(2)11-15(10-12)17-8-7-14-5-3-4-6-16(14)18-17;1-2-13-7-9-15(10-8-13)17-16-6-4-3-5-14(16)11-12-18-17;2*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;3*1-4(6)3-5(2)7;;;;/h14-35H,36H2,1-13H3;3-10H,1-2H3;3-9,11-12H,2H2,1H3;2*1-7,9-11H;3*3,6H,1-2H3;;;;/q+1;4*-1;;;;;;;/p+3
InChIKeyLMHLLLWXALXKEF-UHFFFAOYSA-Q
MW2737.50 g/mol
LogP33.37
Rot. Bonds14

About 2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;1-(4-ethylbenzene-6-id-1-yl)isoquinoline;tris(4-hydroxypent-3-en-2-ylideneoxidanium);tetrakis(iridium);bis(1-phenylisoquinoline);4,6,10,12-tetrakis(4-tert-butylphenyl)-8-(4-methoxyphenyl)-3-aza-1-azoniatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene

2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;1-(4-ethylbenzene-6-id-1-yl)isoquinoline;tris(4-hydroxypent-3-en-2-ylideneoxidanium);tetrakis(iridium);bis(1-phenylisoquinoline);4,6,10,12-tetrakis(4-tert-butylphenyl)-8-(4-methoxyphenyl)-3-aza-1-azoniatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (PubChem CID 159189790) has the molecular formula C136H138Ir4N6O7 and a molecular weight of 2737.50 g/mol. Its IUPAC name is 2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;1-(4-ethylbenzene-6-id-1-yl)isoquinoline;tris(4-hydroxypent-3-en-2-ylideneoxidanium);tetrakis(iridium);bis(1-phenylisoquinoline);4,6,10,12-tetrakis(4-tert-butylphenyl)-8-(4-methoxyphenyl)-3-aza-1-azoniatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene.

Molecular Properties

Compound Name2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;1-(4-ethylbenzene-6-id-1-yl)isoquinoline;tris(4-hydroxypent-3-en-2-ylideneoxidanium);tetrakis(iridium);bis(1-phenylisoquinoline);4,6,10,12-tetrakis(4-tert-butylphenyl)-8-(4-methoxyphenyl)-3-aza-1-azoniatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
PubChem CID159189790
Molecular FormulaC136H138Ir4N6O7
Molecular Weight2737.50 g/mol
Exact Mass2738.91
IUPAC Name2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;1-(4-ethylbenzene-6-id-1-yl)isoquinoline;tris(4-hydroxypent-3-en-2-ylideneoxidanium);tetrakis(iridium);bis(1-phenylisoquinoline);4,6,10,12-tetrakis(4-tert-butylphenyl)-8-(4-methoxyphenyl)-3-aza-1-azoniatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESCCc1c[c-]c(-c2nccc3ccccc23)cc1.COc1ccc(C2=C3C(c4ccc(C(C)(C)C)cc4)=CC(c4ccc(C(C)(C)C)cc4)=[N+]3Cn3c(-c4ccc(C(C)(C)C)cc4)cc(-c4ccc(C(C)(C)C)cc4)c32)cc1.Cc1[c-]c(-c2ccc3ccccc3n2)cc(C)c1.[H]/[O+]=C(\C)C=C(C)O.[H]/[O+]=C(\C)C=C(C)O.[H]/[O+]=C(\C)C=C(C)O.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C57H63N2O.2C17H14N.2C15H10N.3C5H8O2.4Ir/c1-54(2,3)42-24-14-37(15-25-42)47-34-49(39-18-28-44(29-19-39)56(7,8)9)58-36-59-50(40-20-30-45(31-21-40)57(10,11)12)35-48(38-16-26-43(27-17-38)55(4,5)6)53(59)51(52(47)58)41-22-32-46(60-13)33-23-41;1-12-9-13(2)11-15(10-12)17-8-7-14-5-3-4-6-16(14)18-17;1-2-13-7-9-15(10-8-13)17-16-6-4-3-5-14(16)11-12-18-17;2*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;3*1-4(6)3-5(2)7;;;;/h14-35H,36H2,1-13H3;3-10H,1-2H3;3-9,11-12H,2H2,1H3;2*1-7,9-11H;3*3,6H,1-2H3;;;;/q+1;4*-1;;;;;;;/p+3
InChIKeyLMHLLLWXALXKEF-UHFFFAOYSA-Q
XLogP33.37
TPSA193.62 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms153
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002737.50
LogP ≤ 533.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;1-(4-ethylbenzene-6-id-1-yl)isoquinoline;tris(4-hydroxypent-3-en-2-ylideneoxidanium);tetrakis(iridium);bis(1-phenylisoquinoline);4,6,10,12-tetrakis(4-tert-butylphenyl)-8-(4-methoxyphenyl)-3-aza-1-azoniatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;1-(4-ethylbenzene-6-id-1-yl)isoquinoline;tris(4-hydroxypent-3-en-2-ylideneoxidanium);tetrakis(iridium);bis(1-phenylisoquinoline);4,6,10,12-tetrakis(4-tert-butylphenyl)-8-(4-methoxyphenyl)-3-aza-1-azoniatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The IUPAC name of 2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;1-(4-ethylbenzene-6-id-1-yl)isoquinoline;tris(4-hydroxypent-3-en-2-ylideneoxidanium);tetrakis(iridium);bis(1-phenylisoquinoline);4,6,10,12-tetrakis(4-tert-butylphenyl)-8-(4-methoxyphenyl)-3-aza-1-azoniatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (CID 159189790) is 2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;1-(4-ethylbenzene-6-id-1-yl)isoquinoline;tris(4-hydroxypent-3-en-2-ylideneoxidanium);tetrakis(iridium);bis(1-phenylisoquinoline);4,6,10,12-tetrakis(4-tert-butylphenyl)-8-(4-methoxyphenyl)-3-aza-1-azoniatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene.
What is the SMILES notation for 2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;1-(4-ethylbenzene-6-id-1-yl)isoquinoline;tris(4-hydroxypent-3-en-2-ylideneoxidanium);tetrakis(iridium);bis(1-phenylisoquinoline);4,6,10,12-tetrakis(4-tert-butylphenyl)-8-(4-methoxyphenyl)-3-aza-1-azoniatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The canonical SMILES for 2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;1-(4-ethylbenzene-6-id-1-yl)isoquinoline;tris(4-hydroxypent-3-en-2-ylideneoxidanium);tetrakis(iridium);bis(1-phenylisoquinoline);4,6,10,12-tetrakis(4-tert-butylphenyl)-8-(4-methoxyphenyl)-3-aza-1-azoniatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is CCc1c[c-]c(-c2nccc3ccccc23)cc1.COc1ccc(C2=C3C(c4ccc(C(C)(C)C)cc4)=CC(c4ccc(C(C)(C)C)cc4)=[N+]3Cn3c(-c4ccc(C(C)(C)C)cc4)cc(-c4ccc(C(C)(C)C)cc4)c32)cc1.Cc1[c-]c(-c2ccc3ccccc3n2)cc(C)c1.[H]/[O+]=C(\C)C=C(C)O.[H]/[O+]=C(\C)C=C(C)O.[H]/[O+]=C(\C)C=C(C)O.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.
What is the InChIKey of 2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;1-(4-ethylbenzene-6-id-1-yl)isoquinoline;tris(4-hydroxypent-3-en-2-ylideneoxidanium);tetrakis(iridium);bis(1-phenylisoquinoline);4,6,10,12-tetrakis(4-tert-butylphenyl)-8-(4-methoxyphenyl)-3-aza-1-azoniatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The InChIKey is LMHLLLWXALXKEF-UHFFFAOYSA-Q. The full InChI is InChI=1S/C57H63N2O.2C17H14N.2C15H10N.3C5H8O2.4Ir/c1-54(2,3)42-24-14-37(15-25-42)47-34-49(39-18-28-44(29-19-39)56(7,8)9)58-36-59-50(40-20-30-45(31-21-40)57(10,11)12)35-48(38-16-26-43(27-17-38)55(4,5)6)53(59)51(52(47)58)41-22-32-46(60-13)33-23-41;1-12-9-13(2)11-15(10-12)17-8-7-14-5-3-4-6-16(14)18-17;1-2-13-7-9-15(10-8-13)17-16-6-4-3-5-14(16)11-12-18-17;2*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;3*1-4(6)3-5(2)7;;;;/h14-35H,36H2,1-13H3;3-10H,1-2H3;3-9,11-12H,2H2,1H3;2*1-7,9-11H;3*3,6H,1-2H3;;;;/q+1;4*-1;;;;;;;/p+3.
What are the key properties of 2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;1-(4-ethylbenzene-6-id-1-yl)isoquinoline;tris(4-hydroxypent-3-en-2-ylideneoxidanium);tetrakis(iridium);bis(1-phenylisoquinoline);4,6,10,12-tetrakis(4-tert-butylphenyl)-8-(4-methoxyphenyl)-3-aza-1-azoniatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;1-(4-ethylbenzene-6-id-1-yl)isoquinoline;tris(4-hydroxypent-3-en-2-ylideneoxidanium);tetrakis(iridium);bis(1-phenylisoquinoline);4,6,10,12-tetrakis(4-tert-butylphenyl)-8-(4-methoxyphenyl)-3-aza-1-azoniatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene has a molecular weight of 2737.50 g/mol, XLogP of 33.37, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;1-(4-ethylbenzene-6-id-1-yl)isoquinoline;tris(4-hydroxypent-3-en-2-ylideneoxidanium);tetrakis(iridium);bis(1-phenylisoquinoline);4,6,10,12-tetrakis(4-tert-butylphenyl)-8-(4-methoxyphenyl)-3-aza-1-azoniatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is sourced from PubChem (CID 159189790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).