(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;8-(9-methyl-2-propan-2-ylbenzo[h]quinazolin-4-yl)-2-propan-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide

C45H54IrN3O3- — CID 162693309

IUPAC(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;8-(9-methyl-2-propan-2-ylbenzo[h]quinazolin-4-yl)-2-propan-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide
SMILESCCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.Cc1ccc2ccc3c(-c4[c-]ccc5c4oc4nc(C(C)C)ccc45)nc(C(C)C)nc3c2c1.[Ir]
InChIInChI=1S/C30H26N3O.C15H28O2.Ir/c1-16(2)25-14-13-21-20-7-6-8-23(28(20)34-30(21)31-25)26-22-12-11-19-10-9-18(5)15-24(19)27(22)33-29(32-26)17(3)4;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h6-7,9-17H,1-5H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;
InChIKeyPYBSCGQFOODQRZ-SWPBDETKSA-N
MW877.16 g/mol
LogP12.75
Rot. Bonds10

About (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;8-(9-methyl-2-propan-2-ylbenzo[h]quinazolin-4-yl)-2-propan-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide

(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;8-(9-methyl-2-propan-2-ylbenzo[h]quinazolin-4-yl)-2-propan-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide (PubChem CID 162693309) has the molecular formula C45H54IrN3O3- and a molecular weight of 877.16 g/mol. Its IUPAC name is (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;8-(9-methyl-2-propan-2-ylbenzo[h]quinazolin-4-yl)-2-propan-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide.

Molecular Properties

Compound Name(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;8-(9-methyl-2-propan-2-ylbenzo[h]quinazolin-4-yl)-2-propan-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide
PubChem CID162693309
Molecular FormulaC45H54IrN3O3-
Molecular Weight877.16 g/mol
Exact Mass877.38
IUPAC Name(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;8-(9-methyl-2-propan-2-ylbenzo[h]quinazolin-4-yl)-2-propan-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide
SMILESCCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.Cc1ccc2ccc3c(-c4[c-]ccc5c4oc4nc(C(C)C)ccc45)nc(C(C)C)nc3c2c1.[Ir]
InChIInChI=1S/C30H26N3O.C15H28O2.Ir/c1-16(2)25-14-13-21-20-7-6-8-23(28(20)34-30(21)31-25)26-22-12-11-19-10-9-18(5)15-24(19)27(22)33-29(32-26)17(3)4;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h6-7,9-17H,1-5H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;
InChIKeyPYBSCGQFOODQRZ-SWPBDETKSA-N
XLogP12.75
TPSA89.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500877.16
LogP ≤ 512.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;8-(9-methyl-2-propan-2-ylbenzo[h]quinazolin-4-yl)-2-propan-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide with MolForge

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Related Compounds

(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;2-methyl-8-(2-propan-2-ylbenzo[h]quinazolin-4-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide
CID 162692932
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;8-(7-methyl-2-propan-2-ylbenzo[h]quinazolin-4-yl)-2-phenyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide
CID 162692265
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;2-(2,6-dimethylphenyl)-8-(8,10-dimethyl-2-propan-2-ylbenzo[h]quinazolin-4-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium
CID 162693228
[4-(7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl)-2-propan-2-ylbenzo[h]quinazolin-10-yl]-trimethylsilane;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 162693080
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;2-methyl-8-(8-methylbenzo[h]quinazolin-4-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide
CID 162692840
(Z)-3-ethyl-6-hydroxy-3,7,7-trimethyloct-5-en-4-one;iridium;9-methyl-4-phenyl-2-propan-2-ylbenzo[h]quinazoline
CID 162693019
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;4-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-2,8,10-tri(propan-2-yl)benzo[h]quinazoline
CID 162692430
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;1-(7-methyl-3H-dibenzofuran-3-id-4-yl)-6-propan-2-ylisoquinoline
CID 166026610
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;trimethyl-[4-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl)benzo[h]quinazolin-10-yl]silane
CID 162693165
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;8-[10-(2-methylpropyl)benzo[h]quinazolin-4-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide
CID 162692733
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;4-(1-methyl-3H-dibenzofuran-3-id-4-yl)-8-phenyl-2-propan-2-ylbenzo[h]quinazoline
CID 162692852
8-tert-butyl-10-methyl-4-(7-propan-2-yl-3H-dibenzofuran-3-id-4-yl)benzo[h]quinazoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 162692775

Frequently Asked Questions

What is the IUPAC name of (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;8-(9-methyl-2-propan-2-ylbenzo[h]quinazolin-4-yl)-2-propan-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide?
The IUPAC name of (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;8-(9-methyl-2-propan-2-ylbenzo[h]quinazolin-4-yl)-2-propan-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide (CID 162693309) is (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;8-(9-methyl-2-propan-2-ylbenzo[h]quinazolin-4-yl)-2-propan-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide.
What is the SMILES notation for (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;8-(9-methyl-2-propan-2-ylbenzo[h]quinazolin-4-yl)-2-propan-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide?
The canonical SMILES for (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;8-(9-methyl-2-propan-2-ylbenzo[h]quinazolin-4-yl)-2-propan-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide is CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.Cc1ccc2ccc3c(-c4[c-]ccc5c4oc4nc(C(C)C)ccc45)nc(C(C)C)nc3c2c1.[Ir].
What is the InChIKey of (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;8-(9-methyl-2-propan-2-ylbenzo[h]quinazolin-4-yl)-2-propan-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide?
The InChIKey is PYBSCGQFOODQRZ-SWPBDETKSA-N. The full InChI is InChI=1S/C30H26N3O.C15H28O2.Ir/c1-16(2)25-14-13-21-20-7-6-8-23(28(20)34-30(21)31-25)26-22-12-11-19-10-9-18(5)15-24(19)27(22)33-29(32-26)17(3)4;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h6-7,9-17H,1-5H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;.
What are the key properties of (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;8-(9-methyl-2-propan-2-ylbenzo[h]quinazolin-4-yl)-2-propan-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide?
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;8-(9-methyl-2-propan-2-ylbenzo[h]quinazolin-4-yl)-2-propan-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide has a molecular weight of 877.16 g/mol, XLogP of 12.75, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;8-(9-methyl-2-propan-2-ylbenzo[h]quinazolin-4-yl)-2-propan-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide is sourced from PubChem (CID 162693309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).