(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

C46H56IrNO2S- — CID 168815714

IUPAC(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
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1cc(C)c2c(C)cc(-c3[c-]ccc4c3C(C)(C)c3c-4sc4ccc(CC(C)C)cc34)nc2c1.[Ir]
InChIInChI=1S/C33H32NS.C13H24O2.Ir/c1-18(2)13-22-11-12-28-25(17-22)31-32(35-28)24-10-8-9-23(30(24)33(31,6)7)26-16-21(5)29-20(4)14-19(3)15-27(29)34-26;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h8,10-12,14-18H,13H2,1-7H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyRPKNEFPKKUKDTB-DZTQYQPZSA-N
MW879.24 g/mol
LogP13.21
Rot. Bonds10

About (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

(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 (PubChem CID 168815714) has the molecular formula C46H56IrNO2S- and a molecular weight of 879.24 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID168815714
Molecular FormulaC46H56IrNO2S-
Molecular Weight879.24 g/mol
Exact Mass879.37
IUPAC Name(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
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1cc(C)c2c(C)cc(-c3[c-]ccc4c3C(C)(C)c3c-4sc4ccc(CC(C)C)cc34)nc2c1.[Ir]
InChIInChI=1S/C33H32NS.C13H24O2.Ir/c1-18(2)13-22-11-12-28-25(17-22)31-32(35-28)24-10-8-9-23(30(24)33(31,6)7)26-16-21(5)29-20(4)14-19(3)15-27(29)34-26;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h8,10-12,14-18H,13H2,1-7H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyRPKNEFPKKUKDTB-DZTQYQPZSA-N
XLogP13.21
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.24
LogP ≤ 513.21
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 (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 with MolForge

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Launch Full Analysis

Related Compounds

(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
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
(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-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
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-2H-indeno[1,2-b][1]benzofuran-2-id-1-yl)-5,7-dimethylquinoline;iridium
CID 168815668
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;3-(10,10-dimethyl-2H-indeno[1,2-b][1]benzothiol-2-id-1-yl)-[1]benzofuro[2,3-c]pyridine;iridium
CID 168815380
CID 164749181
CID 164749181
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
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
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-(10,10-dimethyl-2H-indeno[1,2-b][1]benzofuran-2-id-1-yl)-6-propan-2-ylquinoline;iridium
CID 168815469
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1cc(C)c2c(C)cc(-c3[c-]ccc4c3C(C)(C)c3c-4sc4ccc(CC(C)C)cc34)nc2c1.[Ir].
What is the InChIKey of (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?
The InChIKey is RPKNEFPKKUKDTB-DZTQYQPZSA-N. The full InChI is InChI=1S/C33H32NS.C13H24O2.Ir/c1-18(2)13-22-11-12-28-25(17-22)31-32(35-28)24-10-8-9-23(30(24)33(31,6)7)26-16-21(5)29-20(4)14-19(3)15-27(29)34-26;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h8,10-12,14-18H,13H2,1-7H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of (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?
(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 has a molecular weight of 879.24 g/mol, XLogP of 13.21, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 168815714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).