1-cyclopentyl-4-methanidyl-3-(2-methyl-3H-dibenzothiophen-3-id-4-yl)benzo[f]quinolin-4-ium;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);4-methanidyl-3-(2-methyl-3H-dibenzothiophen-3-id-4-yl)benzo[f]quinolin-4-ium;4-methanidyl-3-(2-methyl-3H-dibenzothiophen-3-id-4-yl)-1-(2-methylpropyl)benzo[f]quinolin-4-ium;4-methanidyl-3-(2-methyl-3H-dibenzothiophen-3-id-4-yl)-1-phenylbenzo[f]quinolin-4-ium

C143H124Ir4N4O8S4-4 — CID 160904383

IUPAC1-cyclopentyl-4-methanidyl-3-(2-methyl-3H-dibenzothiophen-3-id-4-yl)benzo[f]quinolin-4-ium;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);4-methanidyl-3-(2-methyl-3H-dibenzothiophen-3-id-4-yl)benzo[f]quinolin-4-ium;4-methanidyl-3-(2-methyl-3H-dibenzothiophen-3-id-4-yl)-1-(2-methylpropyl)benzo[f]quinolin-4-ium;4-methanidyl-3-(2-methyl-3H-dibenzothiophen-3-id-4-yl)-1-phenylbenzo[f]quinolin-4-ium
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.[CH2-][n+]1c(-c2[c-]c(C)cc3c2sc2ccccc23)cc(-c2ccccc2)c2c3ccccc3ccc21.[CH2-][n+]1c(-c2[c-]c(C)cc3c2sc2ccccc23)cc(C2CCCC2)c2c3ccccc3ccc21.[CH2-][n+]1c(-c2[c-]c(C)cc3c2sc2ccccc23)cc(CC(C)C)c2c3ccccc3ccc21.[CH2-][n+]1c(-c2[c-]c(C)cc3c2sc2ccccc23)ccc2c3ccccc3ccc21.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C33H22NS.C32H26NS.C31H26NS.C27H18NS.4C5H8O2.4Ir/c1-21-18-27-25-14-8-9-15-31(25)35-33(27)28(19-21)30-20-26(22-10-4-3-5-11-22)32-24-13-7-6-12-23(24)16-17-29(32)34(30)2;1-20-17-26-24-13-7-8-14-30(24)34-32(26)27(18-20)29-19-25(21-9-3-4-10-21)31-23-12-6-5-11-22(23)15-16-28(31)33(29)2;1-19(2)15-22-18-28(32(4)27-14-13-21-9-5-6-10-23(21)30(22)27)26-17-20(3)16-25-24-11-7-8-12-29(24)33-31(25)26;1-17-15-22-21-9-5-6-10-26(21)29-27(22)23(16-17)25-14-12-20-19-8-4-3-7-18(19)11-13-24(20)28(25)2;4*1-4(6)3-5(2)7;;;;/h3-18,20H,2H2,1H3;5-8,11-17,19,21H,2-4,9-10H2,1H3;5-14,16,18-19H,4,15H2,1-3H3;3-15H,2H2,1H3;4*3,6H,1-2H3;;;;/q4*-1;;;;;;;;
InChIKeyXFADTNVXIBTPPU-UHFFFAOYSA-N
MW2923.72 g/mol
LogP36.92
Rot. Bonds12

About 1-cyclopentyl-4-methanidyl-3-(2-methyl-3H-dibenzothiophen-3-id-4-yl)benzo[f]quinolin-4-ium;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);4-methanidyl-3-(2-methyl-3H-dibenzothiophen-3-id-4-yl)benzo[f]quinolin-4-ium;4-methanidyl-3-(2-methyl-3H-dibenzothiophen-3-id-4-yl)-1-(2-methylpropyl)benzo[f]quinolin-4-ium;4-methanidyl-3-(2-methyl-3H-dibenzothiophen-3-id-4-yl)-1-phenylbenzo[f]quinolin-4-ium

1-cyclopentyl-4-methanidyl-3-(2-methyl-3H-dibenzothiophen-3-id-4-yl)benzo[f]quinolin-4-ium;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);4-methanidyl-3-(2-methyl-3H-dibenzothiophen-3-id-4-yl)benzo[f]quinolin-4-ium;4-methanidyl-3-(2-methyl-3H-dibenzothiophen-3-id-4-yl)-1-(2-methylpropyl)benzo[f]quinolin-4-ium;4-methanidyl-3-(2-methyl-3H-dibenzothiophen-3-id-4-yl)-1-phenylbenzo[f]quinolin-4-ium (PubChem CID 160904383) has the molecular formula C143H124Ir4N4O8S4-4 and a molecular weight of 2923.72 g/mol. Its IUPAC name is 1-cyclopentyl-4-methanidyl-3-(2-methyl-3H-dibenzothiophen-3-id-4-yl)benzo[f]quinolin-4-ium;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);4-methanidyl-3-(2-methyl-3H-dibenzothiophen-3-id-4-yl)benzo[f]quinolin-4-ium;4-methanidyl-3-(2-methyl-3H-dibenzothiophen-3-id-4-yl)-1-(2-methylpropyl)benzo[f]quinolin-4-ium;4-methanidyl-3-(2-methyl-3H-dibenzothiophen-3-id-4-yl)-1-phenylbenzo[f]quinolin-4-ium.

Molecular Properties

Compound Name1-cyclopentyl-4-methanidyl-3-(2-methyl-3H-dibenzothiophen-3-id-4-yl)benzo[f]quinolin-4-ium;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);4-methanidyl-3-(2-methyl-3H-dibenzothiophen-3-id-4-yl)benzo[f]quinolin-4-ium;4-methanidyl-3-(2-methyl-3H-dibenzothiophen-3-id-4-yl)-1-(2-methylpropyl)benzo[f]quinolin-4-ium;4-methanidyl-3-(2-methyl-3H-dibenzothiophen-3-id-4-yl)-1-phenylbenzo[f]quinolin-4-ium
PubChem CID160904383
Molecular FormulaC143H124Ir4N4O8S4-4
Molecular Weight2923.72 g/mol
Exact Mass2924.68
IUPAC Name1-cyclopentyl-4-methanidyl-3-(2-methyl-3H-dibenzothiophen-3-id-4-yl)benzo[f]quinolin-4-ium;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);4-methanidyl-3-(2-methyl-3H-dibenzothiophen-3-id-4-yl)benzo[f]quinolin-4-ium;4-methanidyl-3-(2-methyl-3H-dibenzothiophen-3-id-4-yl)-1-(2-methylpropyl)benzo[f]quinolin-4-ium;4-methanidyl-3-(2-methyl-3H-dibenzothiophen-3-id-4-yl)-1-phenylbenzo[f]quinolin-4-ium
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.[CH2-][n+]1c(-c2[c-]c(C)cc3c2sc2ccccc23)cc(-c2ccccc2)c2c3ccccc3ccc21.[CH2-][n+]1c(-c2[c-]c(C)cc3c2sc2ccccc23)cc(C2CCCC2)c2c3ccccc3ccc21.[CH2-][n+]1c(-c2[c-]c(C)cc3c2sc2ccccc23)cc(CC(C)C)c2c3ccccc3ccc21.[CH2-][n+]1c(-c2[c-]c(C)cc3c2sc2ccccc23)ccc2c3ccccc3ccc21.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C33H22NS.C32H26NS.C31H26NS.C27H18NS.4C5H8O2.4Ir/c1-21-18-27-25-14-8-9-15-31(25)35-33(27)28(19-21)30-20-26(22-10-4-3-5-11-22)32-24-13-7-6-12-23(24)16-17-29(32)34(30)2;1-20-17-26-24-13-7-8-14-30(24)34-32(26)27(18-20)29-19-25(21-9-3-4-10-21)31-23-12-6-5-11-22(23)15-16-28(31)33(29)2;1-19(2)15-22-18-28(32(4)27-14-13-21-9-5-6-10-23(21)30(22)27)26-17-20(3)16-25-24-11-7-8-12-29(24)33-31(25)26;1-17-15-22-21-9-5-6-10-26(21)29-27(22)23(16-17)25-14-12-20-19-8-4-3-7-18(19)11-13-24(20)28(25)2;4*1-4(6)3-5(2)7;;;;/h3-18,20H,2H2,1H3;5-8,11-17,19,21H,2-4,9-10H2,1H3;5-14,16,18-19H,4,15H2,1-3H3;3-15H,2H2,1H3;4*3,6H,1-2H3;;;;/q4*-1;;;;;;;;
InChIKeyXFADTNVXIBTPPU-UHFFFAOYSA-N
XLogP36.92
TPSA164.72 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms163
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002923.72
LogP ≤ 536.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-cyclopentyl-4-methanidyl-3-(2-methyl-3H-dibenzothiophen-3-id-4-yl)benzo[f]quinolin-4-ium;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);4-methanidyl-3-(2-methyl-3H-dibenzothiophen-3-id-4-yl)benzo[f]quinolin-4-ium;4-methanidyl-3-(2-methyl-3H-dibenzothiophen-3-id-4-yl)-1-(2-methylpropyl)benzo[f]quinolin-4-ium;4-methanidyl-3-(2-methyl-3H-dibenzothiophen-3-id-4-yl)-1-phenylbenzo[f]quinolin-4-ium with MolForge

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Launch Full Analysis

Related Compounds

(Z)-4-hydroxypent-3-en-2-one;iridium;4-methanidyl-3-(2-methyl-3H-dibenzothiophen-3-id-4-yl)-1-phenylbenzo[f]quinolin-4-ium
CID 156677742
1-cyclopentyl-4-methanidyl-3-(2-methyl-3H-dibenzothiophen-3-id-4-yl)benzo[f]quinolin-4-ium;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 156677740
bis(3,7-diethyl-6-hydroxynon-5-en-4-one);bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);4-methanidyl-3-(2-methyl-3H-dibenzothiophen-3-id-4-yl)benzo[f]quinolin-4-ium;[4-methanidyl-3-(2-methyl-3H-dibenzothiophen-3-id-4-yl)benzo[f]quinolin-4-ium-1-yl]-trimethylgermane;[4-methanidyl-3-(2-methyl-3H-dibenzothiophen-3-id-4-yl)benzo[f]quinolin-4-ium-1-yl]-trimethylsilane;4-methanidyl-3-(2-methyl-3H-dibenzothiophen-3-id-4-yl)-1-phenylbenzo[f]quinolin-4-ium
CID 157088425
1-cyclopentyl-4-methanidyl-3-[2-(2-methylpropyl)-3H-dibenzofuran-3-id-4-yl]benzo[f]quinolin-4-ium;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 156677654
(Z)-4-hydroxypent-3-en-2-one;iridium;4-methanidyl-3-(2-methyl-3H-dibenzofuran-3-id-4-yl)benzo[f]quinolin-4-ium
CID 156677737
1-cyclopentyl-4-methanidyl-3-[2-(2-methylpropyl)-3H-dibenzofuran-3-id-4-yl]benzo[f]quinolin-4-ium;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 156677612
1-cyclopentyl-3-(2-methyl-3H-dibenzofuran-3-id-4-yl)benzo[f]quinoline;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(iridium);3-(2-methyl-3H-dibenzofuran-3-id-4-yl)-1-(2-methylpropyl)benzo[f]quinoline;3-(2-methyl-3H-dibenzofuran-3-id-4-yl)-1-phenylbenzo[f]quinoline
CID 161461301
1-cyclopentyl-4-methanidyl-3-[2-(2-methylpropyl)-3H-dibenzofuran-3-id-4-yl]benzo[f]quinolin-4-ium;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium);[4-methanidyl-3-[2-(2-methylpropyl)-3H-dibenzofuran-3-id-4-yl]benzo[f]quinolin-4-ium-1-yl]-trimethylgermane;[4-methanidyl-3-[2-(2-methylpropyl)-3H-dibenzofuran-3-id-4-yl]benzo[f]quinolin-4-ium-1-yl]-trimethylsilane;4-methanidyl-1-(2-methylpropyl)-3-[2-(2-methylpropyl)-3H-dibenzofuran-3-id-4-yl]benzo[f]quinolin-4-ium
CID 161163515
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;4-methanidyl-3-[2-(2-methylpropyl)-3H-dibenzofuran-3-id-4-yl]benzo[f]quinolin-4-ium
CID 156677710
5-cyclobutyl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;5-cycloheptyl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;5-cyclohexyl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;5-cyclopentyl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium)
CID 158485270
2-(3,5-dimethylbenzene-6-id-1-yl)-4-(2-methylpropyl)-[1]benzofuro[3,2-g]quinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-4-(2-methylpropyl)-[1]benzothiolo[3,2-g]quinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-4-phenyl-[1]benzofuro[3,2-g]quinoline;6-hydroxy-2,8-dimethylnon-5-en-4-one;bis(4-hydroxypent-3-en-2-one);tris(iridium)
CID 160794320
2-(3,5-dimethylbenzene-6-id-1-yl)-1-methanidyl-5-(2-methylpropyl)naphthalene;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 168739600

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-4-methanidyl-3-(2-methyl-3H-dibenzothiophen-3-id-4-yl)benzo[f]quinolin-4-ium;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);4-methanidyl-3-(2-methyl-3H-dibenzothiophen-3-id-4-yl)benzo[f]quinolin-4-ium;4-methanidyl-3-(2-methyl-3H-dibenzothiophen-3-id-4-yl)-1-(2-methylpropyl)benzo[f]quinolin-4-ium;4-methanidyl-3-(2-methyl-3H-dibenzothiophen-3-id-4-yl)-1-phenylbenzo[f]quinolin-4-ium?
The IUPAC name of 1-cyclopentyl-4-methanidyl-3-(2-methyl-3H-dibenzothiophen-3-id-4-yl)benzo[f]quinolin-4-ium;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);4-methanidyl-3-(2-methyl-3H-dibenzothiophen-3-id-4-yl)benzo[f]quinolin-4-ium;4-methanidyl-3-(2-methyl-3H-dibenzothiophen-3-id-4-yl)-1-(2-methylpropyl)benzo[f]quinolin-4-ium;4-methanidyl-3-(2-methyl-3H-dibenzothiophen-3-id-4-yl)-1-phenylbenzo[f]quinolin-4-ium (CID 160904383) is 1-cyclopentyl-4-methanidyl-3-(2-methyl-3H-dibenzothiophen-3-id-4-yl)benzo[f]quinolin-4-ium;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);4-methanidyl-3-(2-methyl-3H-dibenzothiophen-3-id-4-yl)benzo[f]quinolin-4-ium;4-methanidyl-3-(2-methyl-3H-dibenzothiophen-3-id-4-yl)-1-(2-methylpropyl)benzo[f]quinolin-4-ium;4-methanidyl-3-(2-methyl-3H-dibenzothiophen-3-id-4-yl)-1-phenylbenzo[f]quinolin-4-ium.
What is the SMILES notation for 1-cyclopentyl-4-methanidyl-3-(2-methyl-3H-dibenzothiophen-3-id-4-yl)benzo[f]quinolin-4-ium;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);4-methanidyl-3-(2-methyl-3H-dibenzothiophen-3-id-4-yl)benzo[f]quinolin-4-ium;4-methanidyl-3-(2-methyl-3H-dibenzothiophen-3-id-4-yl)-1-(2-methylpropyl)benzo[f]quinolin-4-ium;4-methanidyl-3-(2-methyl-3H-dibenzothiophen-3-id-4-yl)-1-phenylbenzo[f]quinolin-4-ium?
The canonical SMILES for 1-cyclopentyl-4-methanidyl-3-(2-methyl-3H-dibenzothiophen-3-id-4-yl)benzo[f]quinolin-4-ium;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);4-methanidyl-3-(2-methyl-3H-dibenzothiophen-3-id-4-yl)benzo[f]quinolin-4-ium;4-methanidyl-3-(2-methyl-3H-dibenzothiophen-3-id-4-yl)-1-(2-methylpropyl)benzo[f]quinolin-4-ium;4-methanidyl-3-(2-methyl-3H-dibenzothiophen-3-id-4-yl)-1-phenylbenzo[f]quinolin-4-ium 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.[CH2-][n+]1c(-c2[c-]c(C)cc3c2sc2ccccc23)cc(-c2ccccc2)c2c3ccccc3ccc21.[CH2-][n+]1c(-c2[c-]c(C)cc3c2sc2ccccc23)cc(C2CCCC2)c2c3ccccc3ccc21.[CH2-][n+]1c(-c2[c-]c(C)cc3c2sc2ccccc23)cc(CC(C)C)c2c3ccccc3ccc21.[CH2-][n+]1c(-c2[c-]c(C)cc3c2sc2ccccc23)ccc2c3ccccc3ccc21.[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of 1-cyclopentyl-4-methanidyl-3-(2-methyl-3H-dibenzothiophen-3-id-4-yl)benzo[f]quinolin-4-ium;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);4-methanidyl-3-(2-methyl-3H-dibenzothiophen-3-id-4-yl)benzo[f]quinolin-4-ium;4-methanidyl-3-(2-methyl-3H-dibenzothiophen-3-id-4-yl)-1-(2-methylpropyl)benzo[f]quinolin-4-ium;4-methanidyl-3-(2-methyl-3H-dibenzothiophen-3-id-4-yl)-1-phenylbenzo[f]quinolin-4-ium?
The InChIKey is XFADTNVXIBTPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22NS.C32H26NS.C31H26NS.C27H18NS.4C5H8O2.4Ir/c1-21-18-27-25-14-8-9-15-31(25)35-33(27)28(19-21)30-20-26(22-10-4-3-5-11-22)32-24-13-7-6-12-23(24)16-17-29(32)34(30)2;1-20-17-26-24-13-7-8-14-30(24)34-32(26)27(18-20)29-19-25(21-9-3-4-10-21)31-23-12-6-5-11-22(23)15-16-28(31)33(29)2;1-19(2)15-22-18-28(32(4)27-14-13-21-9-5-6-10-23(21)30(22)27)26-17-20(3)16-25-24-11-7-8-12-29(24)33-31(25)26;1-17-15-22-21-9-5-6-10-26(21)29-27(22)23(16-17)25-14-12-20-19-8-4-3-7-18(19)11-13-24(20)28(25)2;4*1-4(6)3-5(2)7;;;;/h3-18,20H,2H2,1H3;5-8,11-17,19,21H,2-4,9-10H2,1H3;5-14,16,18-19H,4,15H2,1-3H3;3-15H,2H2,1H3;4*3,6H,1-2H3;;;;/q4*-1;;;;;;;;.
What are the key properties of 1-cyclopentyl-4-methanidyl-3-(2-methyl-3H-dibenzothiophen-3-id-4-yl)benzo[f]quinolin-4-ium;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);4-methanidyl-3-(2-methyl-3H-dibenzothiophen-3-id-4-yl)benzo[f]quinolin-4-ium;4-methanidyl-3-(2-methyl-3H-dibenzothiophen-3-id-4-yl)-1-(2-methylpropyl)benzo[f]quinolin-4-ium;4-methanidyl-3-(2-methyl-3H-dibenzothiophen-3-id-4-yl)-1-phenylbenzo[f]quinolin-4-ium?
1-cyclopentyl-4-methanidyl-3-(2-methyl-3H-dibenzothiophen-3-id-4-yl)benzo[f]quinolin-4-ium;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);4-methanidyl-3-(2-methyl-3H-dibenzothiophen-3-id-4-yl)benzo[f]quinolin-4-ium;4-methanidyl-3-(2-methyl-3H-dibenzothiophen-3-id-4-yl)-1-(2-methylpropyl)benzo[f]quinolin-4-ium;4-methanidyl-3-(2-methyl-3H-dibenzothiophen-3-id-4-yl)-1-phenylbenzo[f]quinolin-4-ium has a molecular weight of 2923.72 g/mol, XLogP of 36.92, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-4-methanidyl-3-(2-methyl-3H-dibenzothiophen-3-id-4-yl)benzo[f]quinolin-4-ium;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);4-methanidyl-3-(2-methyl-3H-dibenzothiophen-3-id-4-yl)benzo[f]quinolin-4-ium;4-methanidyl-3-(2-methyl-3H-dibenzothiophen-3-id-4-yl)-1-(2-methylpropyl)benzo[f]quinolin-4-ium;4-methanidyl-3-(2-methyl-3H-dibenzothiophen-3-id-4-yl)-1-phenylbenzo[f]quinolin-4-ium is sourced from PubChem (CID 160904383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).