2-(10,10-dimethyl-4b,9b-dihydro-2H-indeno[1,2-b][1]benzofuran-2-id-1-yl)-4-methylquinoline;(Z)-6-hydroxy-2,3,7,8-tetramethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium

C46H58IrNO3- — CID 168815434

IUPAC2-(10,10-dimethyl-4b,9b-dihydro-2H-indeno[1,2-b][1]benzofuran-2-id-1-yl)-4-methylquinoline;(Z)-6-hydroxy-2,3,7,8-tetramethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium
SMILESCC(C)C(C)(C(=O)/C=C(\O)C(C)(C(C)C)C(C)C)C(C)C.Cc1cc(-c2[c-]ccc3c2C(C)(C)C2c4ccccc4OC32)nc2ccccc12.[Ir]
InChIInChI=1S/C27H22NO.C19H36O2.Ir/c1-16-15-22(28-21-13-6-4-9-17(16)21)18-11-8-12-20-24(18)27(2,3)25-19-10-5-7-14-23(19)29-26(20)25;1-12(2)18(9,13(3)4)16(20)11-17(21)19(10,14(5)6)15(7)8;/h4-10,12-15,25-26H,1-3H3;11-15,20H,1-10H3;/q-1;;/b;16-11-;
InChIKeyXSBIYCNADUNBQA-YDFAITFNSA-N
MW865.19 g/mol
LogP12.15
Rot. Bonds8

About 2-(10,10-dimethyl-4b,9b-dihydro-2H-indeno[1,2-b][1]benzofuran-2-id-1-yl)-4-methylquinoline;(Z)-6-hydroxy-2,3,7,8-tetramethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium

2-(10,10-dimethyl-4b,9b-dihydro-2H-indeno[1,2-b][1]benzofuran-2-id-1-yl)-4-methylquinoline;(Z)-6-hydroxy-2,3,7,8-tetramethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium (PubChem CID 168815434) has the molecular formula C46H58IrNO3- and a molecular weight of 865.19 g/mol. Its IUPAC name is 2-(10,10-dimethyl-4b,9b-dihydro-2H-indeno[1,2-b][1]benzofuran-2-id-1-yl)-4-methylquinoline;(Z)-6-hydroxy-2,3,7,8-tetramethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium.

Molecular Properties

Compound Name2-(10,10-dimethyl-4b,9b-dihydro-2H-indeno[1,2-b][1]benzofuran-2-id-1-yl)-4-methylquinoline;(Z)-6-hydroxy-2,3,7,8-tetramethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium
PubChem CID168815434
Molecular FormulaC46H58IrNO3-
Molecular Weight865.19 g/mol
Exact Mass865.41
IUPAC Name2-(10,10-dimethyl-4b,9b-dihydro-2H-indeno[1,2-b][1]benzofuran-2-id-1-yl)-4-methylquinoline;(Z)-6-hydroxy-2,3,7,8-tetramethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium
SMILESCC(C)C(C)(C(=O)/C=C(\O)C(C)(C(C)C)C(C)C)C(C)C.Cc1cc(-c2[c-]ccc3c2C(C)(C)C2c4ccccc4OC32)nc2ccccc12.[Ir]
InChIInChI=1S/C27H22NO.C19H36O2.Ir/c1-16-15-22(28-21-13-6-4-9-17(16)21)18-11-8-12-20-24(18)27(2,3)25-19-10-5-7-14-23(19)29-26(20)25;1-12(2)18(9,13(3)4)16(20)11-17(21)19(10,14(5)6)15(7)8;/h4-10,12-15,25-26H,1-3H3;11-15,20H,1-10H3;/q-1;;/b;16-11-;
InChIKeyXSBIYCNADUNBQA-YDFAITFNSA-N
XLogP12.15
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.19
LogP ≤ 512.15
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-4b,9b-dihydro-2H-indeno[1,2-b][1]benzofuran-2-id-1-yl)-4-methylquinoline;(Z)-6-hydroxy-2,3,7,8-tetramethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium with MolForge

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Related Compounds

(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;4-methyl-2-(2-methylbenzene-6-id-1-yl)quinoline
CID 59348537
(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;4-methyl-2-(2,3,4-trimethylbenzene-6-id-1-yl)quinoline
CID 59348507
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
2-(10,10-dimethyl-2H-indeno[1,2-b][1]benzofuran-2-id-1-yl)-6-propan-2-ylquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 168815656
(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;4-methyl-2-(3,4,5-trimethylbenzene-6-id-1-yl)quinoline
CID 59348490
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-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 168815003
(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
2-(10,10-dimethyl-2H-indeno[1,2-b][1]benzofuran-2-id-1-yl)quinoline;iridium;[(Z)-4-oxopent-2-en-2-yl]-propan-2-ylazanide
CID 168815344
(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
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
4-hydroxypent-3-en-2-one;iridium;2-(2H-naphthalen-2-id-1-yl)quinoline
CID 169431906

Frequently Asked Questions

What is the IUPAC name of 2-(10,10-dimethyl-4b,9b-dihydro-2H-indeno[1,2-b][1]benzofuran-2-id-1-yl)-4-methylquinoline;(Z)-6-hydroxy-2,3,7,8-tetramethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium?
The IUPAC name of 2-(10,10-dimethyl-4b,9b-dihydro-2H-indeno[1,2-b][1]benzofuran-2-id-1-yl)-4-methylquinoline;(Z)-6-hydroxy-2,3,7,8-tetramethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium (CID 168815434) is 2-(10,10-dimethyl-4b,9b-dihydro-2H-indeno[1,2-b][1]benzofuran-2-id-1-yl)-4-methylquinoline;(Z)-6-hydroxy-2,3,7,8-tetramethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium.
What is the SMILES notation for 2-(10,10-dimethyl-4b,9b-dihydro-2H-indeno[1,2-b][1]benzofuran-2-id-1-yl)-4-methylquinoline;(Z)-6-hydroxy-2,3,7,8-tetramethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium?
The canonical SMILES for 2-(10,10-dimethyl-4b,9b-dihydro-2H-indeno[1,2-b][1]benzofuran-2-id-1-yl)-4-methylquinoline;(Z)-6-hydroxy-2,3,7,8-tetramethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium is CC(C)C(C)(C(=O)/C=C(\O)C(C)(C(C)C)C(C)C)C(C)C.Cc1cc(-c2[c-]ccc3c2C(C)(C)C2c4ccccc4OC32)nc2ccccc12.[Ir].
What is the InChIKey of 2-(10,10-dimethyl-4b,9b-dihydro-2H-indeno[1,2-b][1]benzofuran-2-id-1-yl)-4-methylquinoline;(Z)-6-hydroxy-2,3,7,8-tetramethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium?
The InChIKey is XSBIYCNADUNBQA-YDFAITFNSA-N. The full InChI is InChI=1S/C27H22NO.C19H36O2.Ir/c1-16-15-22(28-21-13-6-4-9-17(16)21)18-11-8-12-20-24(18)27(2,3)25-19-10-5-7-14-23(19)29-26(20)25;1-12(2)18(9,13(3)4)16(20)11-17(21)19(10,14(5)6)15(7)8;/h4-10,12-15,25-26H,1-3H3;11-15,20H,1-10H3;/q-1;;/b;16-11-;.
What are the key properties of 2-(10,10-dimethyl-4b,9b-dihydro-2H-indeno[1,2-b][1]benzofuran-2-id-1-yl)-4-methylquinoline;(Z)-6-hydroxy-2,3,7,8-tetramethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium?
2-(10,10-dimethyl-4b,9b-dihydro-2H-indeno[1,2-b][1]benzofuran-2-id-1-yl)-4-methylquinoline;(Z)-6-hydroxy-2,3,7,8-tetramethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium has a molecular weight of 865.19 g/mol, XLogP of 12.15, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(10,10-dimethyl-4b,9b-dihydro-2H-indeno[1,2-b][1]benzofuran-2-id-1-yl)-4-methylquinoline;(Z)-6-hydroxy-2,3,7,8-tetramethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium is sourced from PubChem (CID 168815434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).