2-(10,10-dimethyl-8-propan-2-yl-2H-indeno[1,2-b][1]benzothiol-2-id-1-yl)-4,5,7-trimethylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium

C37H38IrNO2S- — CID 168815242

IUPAC2-(10,10-dimethyl-8-propan-2-yl-2H-indeno[1,2-b][1]benzothiol-2-id-1-yl)-4,5,7-trimethylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(/C)O.Cc1cc(C)c2c(C)cc(-c3[c-]ccc4c3C(C)(C)c3c-4sc4ccc(C(C)C)cc34)nc2c1.[Ir]
InChIInChI=1S/C32H30NS.C5H8O2.Ir/c1-17(2)21-11-12-27-24(16-21)30-31(34-27)23-10-8-9-22(29(23)32(30,6)7)25-15-20(5)28-19(4)13-18(3)14-26(28)33-25;1-4(6)3-5(2)7;/h8,10-17H,1-7H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyFXUHJZHZTNMUCY-LWFKIUJUSA-N
MW753.00 g/mol
LogP10.31
Rot. Bonds3

About 2-(10,10-dimethyl-8-propan-2-yl-2H-indeno[1,2-b][1]benzothiol-2-id-1-yl)-4,5,7-trimethylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium

2-(10,10-dimethyl-8-propan-2-yl-2H-indeno[1,2-b][1]benzothiol-2-id-1-yl)-4,5,7-trimethylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium (PubChem CID 168815242) has the molecular formula C37H38IrNO2S- and a molecular weight of 753.00 g/mol. Its IUPAC name is 2-(10,10-dimethyl-8-propan-2-yl-2H-indeno[1,2-b][1]benzothiol-2-id-1-yl)-4,5,7-trimethylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium.

Molecular Properties

Compound Name2-(10,10-dimethyl-8-propan-2-yl-2H-indeno[1,2-b][1]benzothiol-2-id-1-yl)-4,5,7-trimethylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
PubChem CID168815242
Molecular FormulaC37H38IrNO2S-
Molecular Weight753.00 g/mol
Exact Mass753.23
IUPAC Name2-(10,10-dimethyl-8-propan-2-yl-2H-indeno[1,2-b][1]benzothiol-2-id-1-yl)-4,5,7-trimethylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(/C)O.Cc1cc(C)c2c(C)cc(-c3[c-]ccc4c3C(C)(C)c3c-4sc4ccc(C(C)C)cc34)nc2c1.[Ir]
InChIInChI=1S/C32H30NS.C5H8O2.Ir/c1-17(2)21-11-12-27-24(16-21)30-31(34-27)23-10-8-9-22(29(23)32(30,6)7)25-15-20(5)28-19(4)13-18(3)14-26(28)33-25;1-4(6)3-5(2)7;/h8,10-17H,1-7H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyFXUHJZHZTNMUCY-LWFKIUJUSA-N
XLogP10.31
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.00
LogP ≤ 510.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-(10,10-dimethyl-8-propan-2-yl-2H-indeno[1,2-b][1]benzothiol-2-id-1-yl)-4,5,7-trimethylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium with MolForge

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Related Compounds

2-(10,10-dimethyl-2H-indeno[1,2-b][1]benzothiol-2-id-1-yl)-4,5,7-trimethylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 168815621
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-(10,10-dimethyl-8-propan-2-yl-2H-indeno[1,2-b][1]benzothiol-2-id-1-yl)-4,5,7-trimethylquinoline;iridium
CID 168815319
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;2-(10,10-dimethyl-8-propan-2-yl-2H-indeno[1,2-b][1]benzothiol-2-id-1-yl)-4,5,7-trimethylquinoline;iridium
CID 168815120
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-[10,10-dimethyl-8-(2-methylpropyl)-2H-indeno[1,2-b][1]benzothiol-2-id-1-yl]-4,5,7-trimethylquinoline;iridium
CID 168815714
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;4,5,7-trimethyl-2-(8,10,10-trimethyl-2H-indeno[1,2-b][1]benzothiol-2-id-1-yl)quinoline
CID 168815529
iridium;[(Z)-4-oxopent-2-en-2-yl]-propan-2-ylazanide;4,5,7-trimethyl-2-(8,10,10-trimethyl-2H-indeno[1,2-b][1]benzofuran-2-id-1-yl)quinoline
CID 168815579
2-(10,10-dimethyl-2H-indeno[1,2-b][1]benzothiol-2-id-1-yl)-5,7-dimethylquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 168815640
(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;4,5,7-trimethyl-2-(8,10,10-trimethyl-2H-indeno[1,2-b][1]benzofuran-2-id-1-yl)quinoline
CID 168815598
[C,N-di(propan-2-yl)carbonimidoyl]-propan-2-ylazanide;iridium;4,5,7-trimethyl-2-(8,10,10-trimethyl-2H-indeno[1,2-b][1]benzofuran-2-id-1-yl)quinoline
CID 168815338
cyclohexyl-[(Z)-3,7-diethyl-6-oxonon-4-en-4-yl]azanide;2-(10,10-dimethyl-2H-indeno[1,2-b][1]benzofuran-2-id-1-yl)-4,5,7-trimethylquinoline;iridium
CID 168815726
2-(3,5-dimethylbenzene-6-id-1-yl)-4,5-dimethylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 59348531
(Z)-4-hydroxypent-3-en-2-one;iridium;2-methyl-8-[2-(4-methylphenyl)thieno[3,2-b]pyridin-5-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide
CID 155629187

Frequently Asked Questions

What is the IUPAC name of 2-(10,10-dimethyl-8-propan-2-yl-2H-indeno[1,2-b][1]benzothiol-2-id-1-yl)-4,5,7-trimethylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium?
The IUPAC name of 2-(10,10-dimethyl-8-propan-2-yl-2H-indeno[1,2-b][1]benzothiol-2-id-1-yl)-4,5,7-trimethylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium (CID 168815242) is 2-(10,10-dimethyl-8-propan-2-yl-2H-indeno[1,2-b][1]benzothiol-2-id-1-yl)-4,5,7-trimethylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium.
What is the SMILES notation for 2-(10,10-dimethyl-8-propan-2-yl-2H-indeno[1,2-b][1]benzothiol-2-id-1-yl)-4,5,7-trimethylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium?
The canonical SMILES for 2-(10,10-dimethyl-8-propan-2-yl-2H-indeno[1,2-b][1]benzothiol-2-id-1-yl)-4,5,7-trimethylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium is CC(=O)/C=C(/C)O.Cc1cc(C)c2c(C)cc(-c3[c-]ccc4c3C(C)(C)c3c-4sc4ccc(C(C)C)cc34)nc2c1.[Ir].
What is the InChIKey of 2-(10,10-dimethyl-8-propan-2-yl-2H-indeno[1,2-b][1]benzothiol-2-id-1-yl)-4,5,7-trimethylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium?
The InChIKey is FXUHJZHZTNMUCY-LWFKIUJUSA-N. The full InChI is InChI=1S/C32H30NS.C5H8O2.Ir/c1-17(2)21-11-12-27-24(16-21)30-31(34-27)23-10-8-9-22(29(23)32(30,6)7)25-15-20(5)28-19(4)13-18(3)14-26(28)33-25;1-4(6)3-5(2)7;/h8,10-17H,1-7H3;3,6H,1-2H3;/q-1;;/b;4-3-;.
What are the key properties of 2-(10,10-dimethyl-8-propan-2-yl-2H-indeno[1,2-b][1]benzothiol-2-id-1-yl)-4,5,7-trimethylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium?
2-(10,10-dimethyl-8-propan-2-yl-2H-indeno[1,2-b][1]benzothiol-2-id-1-yl)-4,5,7-trimethylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium has a molecular weight of 753.00 g/mol, XLogP of 10.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(10,10-dimethyl-8-propan-2-yl-2H-indeno[1,2-b][1]benzothiol-2-id-1-yl)-4,5,7-trimethylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium is sourced from PubChem (CID 168815242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).