(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

C41H42IrNO3S- — CID 168815380

IUPAC(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
SMILESCC1(C)c2c(-c3cc4c(cn3)oc3ccccc34)[c-]ccc2-c2sc3ccccc3c21.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C28H18NOS.C13H24O2.Ir/c1-28(2)25-17(21-14-20-16-8-3-5-12-22(16)30-23(20)15-29-21)10-7-11-19(25)27-26(28)18-9-4-6-13-24(18)31-27;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h3-9,11-15H,1-2H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyNPILFMRUCFNWAX-DZTQYQPZSA-N
MW821.07 g/mol
LogP11.84
Rot. Bonds8

About (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

(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 (PubChem CID 168815380) has the molecular formula C41H42IrNO3S- and a molecular weight of 821.07 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID168815380
Molecular FormulaC41H42IrNO3S-
Molecular Weight821.07 g/mol
Exact Mass821.25
IUPAC Name(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
SMILESCC1(C)c2c(-c3cc4c(cn3)oc3ccccc34)[c-]ccc2-c2sc3ccccc3c21.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C28H18NOS.C13H24O2.Ir/c1-28(2)25-17(21-14-20-16-8-3-5-12-22(16)30-23(20)15-29-21)10-7-11-19(25)27-26(28)18-9-4-6-13-24(18)31-27;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h3-9,11-15H,1-2H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyNPILFMRUCFNWAX-DZTQYQPZSA-N
XLogP11.84
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.07
LogP ≤ 511.84
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
(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-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
CID 164814440
CID 164814440
(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
CID 171043656
CID 171043656
CID 164815126
CID 164815126
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
CID 164814429
CID 164814429
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)-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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)c2c(-c3cc4c(cn3)oc3ccccc34)[c-]ccc2-c2sc3ccccc3c21.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;3-(10,10-dimethyl-2H-indeno[1,2-b][1]benzothiol-2-id-1-yl)-[1]benzofuro[2,3-c]pyridine;iridium?
The InChIKey is NPILFMRUCFNWAX-DZTQYQPZSA-N. The full InChI is InChI=1S/C28H18NOS.C13H24O2.Ir/c1-28(2)25-17(21-14-20-16-8-3-5-12-22(16)30-23(20)15-29-21)10-7-11-19(25)27-26(28)18-9-4-6-13-24(18)31-27;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h3-9,11-15H,1-2H3;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;3-(10,10-dimethyl-2H-indeno[1,2-b][1]benzothiol-2-id-1-yl)-[1]benzofuro[2,3-c]pyridine;iridium?
(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 has a molecular weight of 821.07 g/mol, XLogP of 11.84, 8 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;3-(10,10-dimethyl-2H-indeno[1,2-b][1]benzothiol-2-id-1-yl)-[1]benzofuro[2,3-c]pyridine;iridium is sourced from PubChem (CID 168815380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).