cyclohexyl-(N-cyclohexyl-C-propan-2-ylcarbonimidoyl)azanide;2-(10,10-dimethyl-2H-indeno[1,2-b][1]benzofuran-2-id-1-yl)-6-(2-methylpropyl)quinoline;iridium

C46H55IrN3O-2 — CID 168815160

IUPACcyclohexyl-(N-cyclohexyl-C-propan-2-ylcarbonimidoyl)azanide;2-(10,10-dimethyl-2H-indeno[1,2-b][1]benzofuran-2-id-1-yl)-6-(2-methylpropyl)quinoline;iridium
SMILESCC(C)/C(=N\C1CCCCC1)[N-]C1CCCCC1.CC(C)Cc1ccc2nc(-c3[c-]ccc4c3C(C)(C)c3c-4oc4ccccc34)ccc2c1.[Ir]
InChIInChI=1S/C30H26NO.C16H29N2.Ir/c1-18(2)16-19-12-14-24-20(17-19)13-15-25(31-24)21-9-7-10-23-27(21)30(3,4)28-22-8-5-6-11-26(22)32-29(23)28;1-13(2)16(17-14-9-5-3-6-10-14)18-15-11-7-4-8-12-15;/h5-8,10-15,17-18H,16H2,1-4H3;13-15H,3-12H2,1-2H3;/q2*-1;
InChIKeyJHQCTARASJQVGM-UHFFFAOYSA-N
MW858.18 g/mol
LogP13.03
Rot. Bonds6

About cyclohexyl-(N-cyclohexyl-C-propan-2-ylcarbonimidoyl)azanide;2-(10,10-dimethyl-2H-indeno[1,2-b][1]benzofuran-2-id-1-yl)-6-(2-methylpropyl)quinoline;iridium

cyclohexyl-(N-cyclohexyl-C-propan-2-ylcarbonimidoyl)azanide;2-(10,10-dimethyl-2H-indeno[1,2-b][1]benzofuran-2-id-1-yl)-6-(2-methylpropyl)quinoline;iridium (PubChem CID 168815160) has the molecular formula C46H55IrN3O-2 and a molecular weight of 858.18 g/mol. Its IUPAC name is cyclohexyl-(N-cyclohexyl-C-propan-2-ylcarbonimidoyl)azanide;2-(10,10-dimethyl-2H-indeno[1,2-b][1]benzofuran-2-id-1-yl)-6-(2-methylpropyl)quinoline;iridium.

Molecular Properties

Compound Namecyclohexyl-(N-cyclohexyl-C-propan-2-ylcarbonimidoyl)azanide;2-(10,10-dimethyl-2H-indeno[1,2-b][1]benzofuran-2-id-1-yl)-6-(2-methylpropyl)quinoline;iridium
PubChem CID168815160
Molecular FormulaC46H55IrN3O-2
Molecular Weight858.18 g/mol
Exact Mass858.40
IUPAC Namecyclohexyl-(N-cyclohexyl-C-propan-2-ylcarbonimidoyl)azanide;2-(10,10-dimethyl-2H-indeno[1,2-b][1]benzofuran-2-id-1-yl)-6-(2-methylpropyl)quinoline;iridium
SMILESCC(C)/C(=N\C1CCCCC1)[N-]C1CCCCC1.CC(C)Cc1ccc2nc(-c3[c-]ccc4c3C(C)(C)c3c-4oc4ccccc34)ccc2c1.[Ir]
InChIInChI=1S/C30H26NO.C16H29N2.Ir/c1-18(2)16-19-12-14-24-20(17-19)13-15-25(31-24)21-9-7-10-23-27(21)30(3,4)28-22-8-5-6-11-26(22)32-29(23)28;1-13(2)16(17-14-9-5-3-6-10-14)18-15-11-7-4-8-12-15;/h5-8,10-15,17-18H,16H2,1-4H3;13-15H,3-12H2,1-2H3;/q2*-1;
InChIKeyJHQCTARASJQVGM-UHFFFAOYSA-N
XLogP13.03
TPSA52.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.18
LogP ≤ 513.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

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-(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)-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
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-2H-indeno[1,2-b][1]benzofuran-2-id-1-yl)-6-propan-2-ylquinoline;iridium
CID 168815003
[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
(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-[10,10-dimethyl-8-(2-methylpropyl)indeno[1,2-b][1]benzofuran-1-yl]-[1]benzofuro[3,2-d]pyrimidine
CID 168815650
3,3-dimethyl-22-(2-methylpropyl)-2',3',4'-tri(propan-2-yl)spiro[11-oxa-18-azoniaheptacyclo[14.11.0.02,13.04,12.05,10.018,27.019,24]heptacosa-1(16),2(13),4(12),5,7,9,14,18(27),19(24),20,22,25-dodecaene-17,1'-cyclobutane]
CID 168815111
4-(3H-dibenzofuran-3-id-4-yl)-7-(2-methylpropyl)quinazoline;5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium
CID 157364437
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
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-[10,10-dimethyl-6-(2-methylpropyl)-3H-indeno[1,2-b][1]benzofuran-3-id-4-yl]-[1]benzofuro[2,3-b]pyridine;iridium
CID 168815581

Frequently Asked Questions

What is the IUPAC name of cyclohexyl-(N-cyclohexyl-C-propan-2-ylcarbonimidoyl)azanide;2-(10,10-dimethyl-2H-indeno[1,2-b][1]benzofuran-2-id-1-yl)-6-(2-methylpropyl)quinoline;iridium?
The IUPAC name of cyclohexyl-(N-cyclohexyl-C-propan-2-ylcarbonimidoyl)azanide;2-(10,10-dimethyl-2H-indeno[1,2-b][1]benzofuran-2-id-1-yl)-6-(2-methylpropyl)quinoline;iridium (CID 168815160) is cyclohexyl-(N-cyclohexyl-C-propan-2-ylcarbonimidoyl)azanide;2-(10,10-dimethyl-2H-indeno[1,2-b][1]benzofuran-2-id-1-yl)-6-(2-methylpropyl)quinoline;iridium.
What is the SMILES notation for cyclohexyl-(N-cyclohexyl-C-propan-2-ylcarbonimidoyl)azanide;2-(10,10-dimethyl-2H-indeno[1,2-b][1]benzofuran-2-id-1-yl)-6-(2-methylpropyl)quinoline;iridium?
The canonical SMILES for cyclohexyl-(N-cyclohexyl-C-propan-2-ylcarbonimidoyl)azanide;2-(10,10-dimethyl-2H-indeno[1,2-b][1]benzofuran-2-id-1-yl)-6-(2-methylpropyl)quinoline;iridium is CC(C)/C(=N\C1CCCCC1)[N-]C1CCCCC1.CC(C)Cc1ccc2nc(-c3[c-]ccc4c3C(C)(C)c3c-4oc4ccccc34)ccc2c1.[Ir].
What is the InChIKey of cyclohexyl-(N-cyclohexyl-C-propan-2-ylcarbonimidoyl)azanide;2-(10,10-dimethyl-2H-indeno[1,2-b][1]benzofuran-2-id-1-yl)-6-(2-methylpropyl)quinoline;iridium?
The InChIKey is JHQCTARASJQVGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26NO.C16H29N2.Ir/c1-18(2)16-19-12-14-24-20(17-19)13-15-25(31-24)21-9-7-10-23-27(21)30(3,4)28-22-8-5-6-11-26(22)32-29(23)28;1-13(2)16(17-14-9-5-3-6-10-14)18-15-11-7-4-8-12-15;/h5-8,10-15,17-18H,16H2,1-4H3;13-15H,3-12H2,1-2H3;/q2*-1;.
What are the key properties of cyclohexyl-(N-cyclohexyl-C-propan-2-ylcarbonimidoyl)azanide;2-(10,10-dimethyl-2H-indeno[1,2-b][1]benzofuran-2-id-1-yl)-6-(2-methylpropyl)quinoline;iridium?
cyclohexyl-(N-cyclohexyl-C-propan-2-ylcarbonimidoyl)azanide;2-(10,10-dimethyl-2H-indeno[1,2-b][1]benzofuran-2-id-1-yl)-6-(2-methylpropyl)quinoline;iridium has a molecular weight of 858.18 g/mol, XLogP of 13.03, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-(N-cyclohexyl-C-propan-2-ylcarbonimidoyl)azanide;2-(10,10-dimethyl-2H-indeno[1,2-b][1]benzofuran-2-id-1-yl)-6-(2-methylpropyl)quinoline;iridium is sourced from PubChem (CID 168815160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).