(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

C45H50IrNO4- — CID 168815581

IUPAC(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
SMILESCC(C)Cc1cccc2c3c(oc12)-c1c(-c2ccc4c(n2)oc2ccccc24)[c-]ccc1C3(C)C.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C32H26NO2.C13H24O2.Ir/c1-18(2)17-19-9-7-12-23-28-30(35-29(19)23)27-22(11-8-13-24(27)32(28,3)4)25-16-15-21-20-10-5-6-14-26(20)34-31(21)33-25;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h5-10,12-16,18H,17H2,1-4H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyCLAVZQCCDVRCPW-DZTQYQPZSA-N
MW861.11 g/mol
LogP12.57
Rot. Bonds10

About (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

(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 (PubChem CID 168815581) has the molecular formula C45H50IrNO4- and a molecular weight of 861.11 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID168815581
Molecular FormulaC45H50IrNO4-
Molecular Weight861.11 g/mol
Exact Mass861.34
IUPAC Name(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
SMILESCC(C)Cc1cccc2c3c(oc12)-c1c(-c2ccc4c(n2)oc2ccccc24)[c-]ccc1C3(C)C.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C32H26NO2.C13H24O2.Ir/c1-18(2)17-19-9-7-12-23-28-30(35-29(19)23)27-22(11-8-13-24(27)32(28,3)4)25-16-15-21-20-10-5-6-14-26(20)34-31(21)33-25;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h5-10,12-16,18H,17H2,1-4H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyCLAVZQCCDVRCPW-DZTQYQPZSA-N
XLogP12.57
TPSA76.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.11
LogP ≤ 512.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

(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;2-(10,10-dimethyl-2H-indeno[1,2-b][1]benzofuran-2-id-1-yl)-6-propan-2-ylquinoline;iridium
CID 168815469
CID 164814440
CID 164814440
3-(3H-dibenzofuran-3-id-4-yl)-4-methanidylbenzo[f]quinolin-4-ium;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 156677649
(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
(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
CID 164814429
CID 164814429
CID 164749181
CID 164749181
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;2-methyl-8-(2-methylthieno[3,2-b]pyridin-5-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide
CID 168828905
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(2,6-dimethylphenyl)-2-(2-methyl-3-naphtho[2,1-b][1]benzofuran-4-ylbenzene-6-id-1-yl)pyridine;iridium
CID 172506763
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;dimethyl-[3-[8-(2-methylpropyl)-[1]benzofuro[2,3-c]pyridin-1-yl]-4H-naphthalen-4-id-1-yl]-phenylgermane;iridium
CID 170932078
CID 165170297
CID 165170297

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)Cc1cccc2c3c(oc12)-c1c(-c2ccc4c(n2)oc2ccccc24)[c-]ccc1C3(C)C.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].
What is the InChIKey of (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?
The InChIKey is CLAVZQCCDVRCPW-DZTQYQPZSA-N. The full InChI is InChI=1S/C32H26NO2.C13H24O2.Ir/c1-18(2)17-19-9-7-12-23-28-30(35-29(19)23)27-22(11-8-13-24(27)32(28,3)4)25-16-15-21-20-10-5-6-14-26(20)34-31(21)33-25;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h5-10,12-16,18H,17H2,1-4H3;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-6-(2-methylpropyl)-3H-indeno[1,2-b][1]benzofuran-3-id-4-yl]-[1]benzofuro[2,3-b]pyridine;iridium?
(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 has a molecular weight of 861.11 g/mol, XLogP of 12.57, 10 rotatable bonds, 1 hydrogen bond donors, and 5 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-6-(2-methylpropyl)-3H-indeno[1,2-b][1]benzofuran-3-id-4-yl]-[1]benzofuro[2,3-b]pyridine;iridium is sourced from PubChem (CID 168815581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).