bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);2-(3,5-dimethylbenzene-6-id-1-yl)-7-methylquinoline;2,3,7,8,12,13,17-heptaethyl-18-methylporphyrin;hexakis(4-hydroxypent-3-en-2-one);hexakis(iridium);7-methyl-2-phenylquinoline;1-phenylisoquinoline;2-phenylquinoline;quinolin-8-ol

C164H161Ir6N11O13S2-6 — CID 162125592

IUPACbis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);2-(3,5-dimethylbenzene-6-id-1-yl)-7-methylquinoline;2,3,7,8,12,13,17-heptaethyl-18-methylporphyrin;hexakis(4-hydroxypent-3-en-2-one);hexakis(iridium);7-methyl-2-phenylquinoline;1-phenylisoquinoline;2-phenylquinoline;quinolin-8-ol
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CCC1=C(C)/C2=C/C3=N/C(=C\C4=N/C(=C\C5=N/C(=C\C1=N2)C(CC)=C5CC)C(CC)=C4CC)C(CC)=C3CC.Cc1[c-]c(-c2ccc3ccc(C)cc3n2)cc(C)c1.Cc1ccc2ccc(-c3[c-]cccc3)nc2c1.Oc1cccc2cccnc12.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C35H42N4.C18H16N.C16H12N.2C15H10N.2C13H8NS.C9H7NO.6C5H8O2.6Ir/c1-9-21-20(8)28-16-30-22(10-2)23(11-3)32(37-30)18-34-26(14-6)27(15-7)35(39-34)19-33-25(13-5)24(12-4)31(38-33)17-29(21)36-28;1-12-4-5-15-6-7-17(19-18(15)11-12)16-9-13(2)8-14(3)10-16;1-12-7-8-14-9-10-15(17-16(14)11-12)13-5-3-2-4-6-13;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;2*1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;11-8-5-1-3-7-4-2-6-10-9(7)8;6*1-4(6)3-5(2)7;;;;;;/h16-19H,9-15H2,1-8H3;4-9,11H,1-3H3;2-5,7-11H,1H3;1-7,9-11H;1-6,8-11H;2*1-8H;1-6,11H;6*3,6H,1-2H3;;;;;;/q;6*-1;;;;;;;;;;;;;/b28-16-,29-17-,30-16-,31-17-,32-18-,33-19-,34-18-,35-19-;;;;;;;;;;;;;;;;;;;
InChIKeyVXPRKFCXLDLIIC-NZNCRGPVSA-N
MW3711.59 g/mol
LogP41.15
Rot. Bonds19

About bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);2-(3,5-dimethylbenzene-6-id-1-yl)-7-methylquinoline;2,3,7,8,12,13,17-heptaethyl-18-methylporphyrin;hexakis(4-hydroxypent-3-en-2-one);hexakis(iridium);7-methyl-2-phenylquinoline;1-phenylisoquinoline;2-phenylquinoline;quinolin-8-ol

bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);2-(3,5-dimethylbenzene-6-id-1-yl)-7-methylquinoline;2,3,7,8,12,13,17-heptaethyl-18-methylporphyrin;hexakis(4-hydroxypent-3-en-2-one);hexakis(iridium);7-methyl-2-phenylquinoline;1-phenylisoquinoline;2-phenylquinoline;quinolin-8-ol (PubChem CID 162125592) has the molecular formula C164H161Ir6N11O13S2-6 and a molecular weight of 3711.59 g/mol. Its IUPAC name is bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);2-(3,5-dimethylbenzene-6-id-1-yl)-7-methylquinoline;2,3,7,8,12,13,17-heptaethyl-18-methylporphyrin;hexakis(4-hydroxypent-3-en-2-one);hexakis(iridium);7-methyl-2-phenylquinoline;1-phenylisoquinoline;2-phenylquinoline;quinolin-8-ol.

Molecular Properties

Compound Namebis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);2-(3,5-dimethylbenzene-6-id-1-yl)-7-methylquinoline;2,3,7,8,12,13,17-heptaethyl-18-methylporphyrin;hexakis(4-hydroxypent-3-en-2-one);hexakis(iridium);7-methyl-2-phenylquinoline;1-phenylisoquinoline;2-phenylquinoline;quinolin-8-ol
PubChem CID162125592
Molecular FormulaC164H161Ir6N11O13S2-6
Molecular Weight3711.59 g/mol
Exact Mass3713.95
IUPAC Namebis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);2-(3,5-dimethylbenzene-6-id-1-yl)-7-methylquinoline;2,3,7,8,12,13,17-heptaethyl-18-methylporphyrin;hexakis(4-hydroxypent-3-en-2-one);hexakis(iridium);7-methyl-2-phenylquinoline;1-phenylisoquinoline;2-phenylquinoline;quinolin-8-ol
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CCC1=C(C)/C2=C/C3=N/C(=C\C4=N/C(=C\C5=N/C(=C\C1=N2)C(CC)=C5CC)C(CC)=C4CC)C(CC)=C3CC.Cc1[c-]c(-c2ccc3ccc(C)cc3n2)cc(C)c1.Cc1ccc2ccc(-c3[c-]cccc3)nc2c1.Oc1cccc2cccnc12.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C35H42N4.C18H16N.C16H12N.2C15H10N.2C13H8NS.C9H7NO.6C5H8O2.6Ir/c1-9-21-20(8)28-16-30-22(10-2)23(11-3)32(37-30)18-34-26(14-6)27(15-7)35(39-34)19-33-25(13-5)24(12-4)31(38-33)17-29(21)36-28;1-12-4-5-15-6-7-17(19-18(15)11-12)16-9-13(2)8-14(3)10-16;1-12-7-8-14-9-10-15(17-16(14)11-12)13-5-3-2-4-6-13;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;2*1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;11-8-5-1-3-7-4-2-6-10-9(7)8;6*1-4(6)3-5(2)7;;;;;;/h16-19H,9-15H2,1-8H3;4-9,11H,1-3H3;2-5,7-11H,1H3;1-7,9-11H;1-6,8-11H;2*1-8H;1-6,11H;6*3,6H,1-2H3;;;;;;/q;6*-1;;;;;;;;;;;;;/b28-16-,29-17-,30-16-,31-17-,32-18-,33-19-,34-18-,35-19-;;;;;;;;;;;;;;;;;;;
InChIKeyVXPRKFCXLDLIIC-NZNCRGPVSA-N
XLogP41.15
TPSA383.70 Ų
H-Bond Donors7
H-Bond Acceptors26
Rotatable Bonds19
Heavy Atoms196
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003711.59
LogP ≤ 541.15
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);2-(3,5-dimethylbenzene-6-id-1-yl)-7-methylquinoline;2,3,7,8,12,13,17-heptaethyl-18-methylporphyrin;hexakis(4-hydroxypent-3-en-2-one);hexakis(iridium);7-methyl-2-phenylquinoline;1-phenylisoquinoline;2-phenylquinoline;quinolin-8-ol with MolForge

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Related Compounds

bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);2-(3,5-dimethylbenzene-6-id-1-yl)-7-methylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;5-hydroxy-2,6-dimethylhept-4-en-3-one;hexakis(4-hydroxypent-3-en-2-one);heptakis(iridium);methane;6-methyl-11H-isoindolo[2,1-a]quinolin-12-ium;7-methyl-2-phenylquinoline;2,3,7,8,12,13,17,18-octaethylporphyrin;1-phenylisoquinoline;2-phenylquinoline;platinum;quinolin-8-ol
CID 158695577
bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);1-phenylisoquinoline;bis(2-phenylquinoline)
CID 159707573
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;bis(4-hydroxypent-3-en-2-one);tris(iridium);1-phenylisoquinoline;2-phenylquinoline
CID 161379115
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(3,4-dimethylbenzene-6-id-1-yl)quinoline;1-(4-ethylbenzene-6-id-1-yl)isoquinoline;bis(4-hydroxypent-3-en-2-one);pentakis(iridium);1-(4-methoxybenzene-6-id-1-yl)isoquinoline;2-phenylpyridine
CID 159614547
bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);1-(4-fluoro-3-methylbenzene-6-id-1-yl)isoquinoline;4-hydroxypent-3-en-2-one;pentakis(iridium);1-(3-methylbenzene-6-id-1-yl)isoquinoline;1-phenylisoquinoline
CID 158724529
bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);1-(3,4-dimethylbenzene-6-id-1-yl)isoquinoline;4,5-dimethyl-2-(2H-naphthalen-2-id-1-yl)pyridine;tris(4-hydroxypent-3-en-2-one);decakis(iridium);1-(3-methylbenzene-6-id-1-yl)isoquinoline;3-methyl-2-phenylquinoline;1-(3H-naphthalen-3-id-2-yl)isoquinoline;2-(2H-naphthalen-2-id-1-yl)pyridine;1-phenylisoquinoline;2-phenylquinoline
CID 159021460
2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;tris(iridium);tris(pentane-2,4-dione);1-phenylisoquinoline;phenyl-(3-pyridin-2-ylbenzene-4-id-1-yl)methanone
CID 160608161
benzene;bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);tetrakis(iridium);isoquinoline;tetrakis(pent-2-ene-2,4-diol);bis(5H-phenanthro[9,10-b]pyrazin-5-ide);1-phenylisoquinoline;bis(2-phenylquinoline)
CID 162299128
4-(2,2-dimethylpropyl)-10H-benzo[h]quinolin-10-ide;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);1-phenylisoquinoline;2-phenylquinoline;2-(3H-thiophen-3-id-2-yl)pyridine
CID 157454984
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(cyclopenten-1-yl)quinoline;3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;tris(4-hydroxypent-3-en-2-one);pentakis(iridium);1-phenylisoquinoline;bis(2-phenylpyridine);2-prop-1-enylquinoline
CID 161169648
bis(1-(4-ethylbenzene-6-id-1-yl)isoquinoline);bis(4-hydroxypent-3-en-2-one);bis(iridium);bis(2-phenylpyridine)
CID 159880437
pentakis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);4-hydroxypent-3-en-2-one;iridium;bis(iridium(3+));2-phenylpyridine;tris(2-phenylpyridine)
CID 158606000

Frequently Asked Questions

What is the IUPAC name of bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);2-(3,5-dimethylbenzene-6-id-1-yl)-7-methylquinoline;2,3,7,8,12,13,17-heptaethyl-18-methylporphyrin;hexakis(4-hydroxypent-3-en-2-one);hexakis(iridium);7-methyl-2-phenylquinoline;1-phenylisoquinoline;2-phenylquinoline;quinolin-8-ol?
The IUPAC name of bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);2-(3,5-dimethylbenzene-6-id-1-yl)-7-methylquinoline;2,3,7,8,12,13,17-heptaethyl-18-methylporphyrin;hexakis(4-hydroxypent-3-en-2-one);hexakis(iridium);7-methyl-2-phenylquinoline;1-phenylisoquinoline;2-phenylquinoline;quinolin-8-ol (CID 162125592) is bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);2-(3,5-dimethylbenzene-6-id-1-yl)-7-methylquinoline;2,3,7,8,12,13,17-heptaethyl-18-methylporphyrin;hexakis(4-hydroxypent-3-en-2-one);hexakis(iridium);7-methyl-2-phenylquinoline;1-phenylisoquinoline;2-phenylquinoline;quinolin-8-ol.
What is the SMILES notation for bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);2-(3,5-dimethylbenzene-6-id-1-yl)-7-methylquinoline;2,3,7,8,12,13,17-heptaethyl-18-methylporphyrin;hexakis(4-hydroxypent-3-en-2-one);hexakis(iridium);7-methyl-2-phenylquinoline;1-phenylisoquinoline;2-phenylquinoline;quinolin-8-ol?
The canonical SMILES for bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);2-(3,5-dimethylbenzene-6-id-1-yl)-7-methylquinoline;2,3,7,8,12,13,17-heptaethyl-18-methylporphyrin;hexakis(4-hydroxypent-3-en-2-one);hexakis(iridium);7-methyl-2-phenylquinoline;1-phenylisoquinoline;2-phenylquinoline;quinolin-8-ol is CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CCC1=C(C)/C2=C/C3=N/C(=C\C4=N/C(=C\C5=N/C(=C\C1=N2)C(CC)=C5CC)C(CC)=C4CC)C(CC)=C3CC.Cc1[c-]c(-c2ccc3ccc(C)cc3n2)cc(C)c1.Cc1ccc2ccc(-c3[c-]cccc3)nc2c1.Oc1cccc2cccnc12.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1nccc2ccccc12.
What is the InChIKey of bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);2-(3,5-dimethylbenzene-6-id-1-yl)-7-methylquinoline;2,3,7,8,12,13,17-heptaethyl-18-methylporphyrin;hexakis(4-hydroxypent-3-en-2-one);hexakis(iridium);7-methyl-2-phenylquinoline;1-phenylisoquinoline;2-phenylquinoline;quinolin-8-ol?
The InChIKey is VXPRKFCXLDLIIC-NZNCRGPVSA-N. The full InChI is InChI=1S/C35H42N4.C18H16N.C16H12N.2C15H10N.2C13H8NS.C9H7NO.6C5H8O2.6Ir/c1-9-21-20(8)28-16-30-22(10-2)23(11-3)32(37-30)18-34-26(14-6)27(15-7)35(39-34)19-33-25(13-5)24(12-4)31(38-33)17-29(21)36-28;1-12-4-5-15-6-7-17(19-18(15)11-12)16-9-13(2)8-14(3)10-16;1-12-7-8-14-9-10-15(17-16(14)11-12)13-5-3-2-4-6-13;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;2*1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;11-8-5-1-3-7-4-2-6-10-9(7)8;6*1-4(6)3-5(2)7;;;;;;/h16-19H,9-15H2,1-8H3;4-9,11H,1-3H3;2-5,7-11H,1H3;1-7,9-11H;1-6,8-11H;2*1-8H;1-6,11H;6*3,6H,1-2H3;;;;;;/q;6*-1;;;;;;;;;;;;;/b28-16-,29-17-,30-16-,31-17-,32-18-,33-19-,34-18-,35-19-;;;;;;;;;;;;;;;;;;;.
What are the key properties of bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);2-(3,5-dimethylbenzene-6-id-1-yl)-7-methylquinoline;2,3,7,8,12,13,17-heptaethyl-18-methylporphyrin;hexakis(4-hydroxypent-3-en-2-one);hexakis(iridium);7-methyl-2-phenylquinoline;1-phenylisoquinoline;2-phenylquinoline;quinolin-8-ol?
bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);2-(3,5-dimethylbenzene-6-id-1-yl)-7-methylquinoline;2,3,7,8,12,13,17-heptaethyl-18-methylporphyrin;hexakis(4-hydroxypent-3-en-2-one);hexakis(iridium);7-methyl-2-phenylquinoline;1-phenylisoquinoline;2-phenylquinoline;quinolin-8-ol has a molecular weight of 3711.59 g/mol, XLogP of 41.15, 19 rotatable bonds, 7 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);2-(3,5-dimethylbenzene-6-id-1-yl)-7-methylquinoline;2,3,7,8,12,13,17-heptaethyl-18-methylporphyrin;hexakis(4-hydroxypent-3-en-2-one);hexakis(iridium);7-methyl-2-phenylquinoline;1-phenylisoquinoline;2-phenylquinoline;quinolin-8-ol is sourced from PubChem (CID 162125592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).