8-tert-butyl-4-(3,5-dimethylbenzene-6-id-1-yl)-10-methyl-2-propan-2-ylbenzo[h]quinazoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium

C43H59IrN2O2- — CID 162693203

IUPAC8-tert-butyl-4-(3,5-dimethylbenzene-6-id-1-yl)-10-methyl-2-propan-2-ylbenzo[h]quinazoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
SMILESCCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.Cc1[c-]c(-c2nc(C(C)C)nc3c2ccc2cc(C(C)(C)C)cc(C)c23)cc(C)c1.[Ir]
InChIInChI=1S/C28H31N2.C15H28O2.Ir/c1-16(2)27-29-25(21-12-17(3)11-18(4)13-21)23-10-9-20-15-22(28(6,7)8)14-19(5)24(20)26(23)30-27;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h9-12,14-16H,1-8H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;
InChIKeyKQHLUEFSERSNBW-SWPBDETKSA-N
MW828.17 g/mol
LogP12.24
Rot. Bonds9

About 8-tert-butyl-4-(3,5-dimethylbenzene-6-id-1-yl)-10-methyl-2-propan-2-ylbenzo[h]quinazoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium

8-tert-butyl-4-(3,5-dimethylbenzene-6-id-1-yl)-10-methyl-2-propan-2-ylbenzo[h]quinazoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium (PubChem CID 162693203) has the molecular formula C43H59IrN2O2- and a molecular weight of 828.17 g/mol. Its IUPAC name is 8-tert-butyl-4-(3,5-dimethylbenzene-6-id-1-yl)-10-methyl-2-propan-2-ylbenzo[h]quinazoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium.

Molecular Properties

Compound Name8-tert-butyl-4-(3,5-dimethylbenzene-6-id-1-yl)-10-methyl-2-propan-2-ylbenzo[h]quinazoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
PubChem CID162693203
Molecular FormulaC43H59IrN2O2-
Molecular Weight828.17 g/mol
Exact Mass828.42
IUPAC Name8-tert-butyl-4-(3,5-dimethylbenzene-6-id-1-yl)-10-methyl-2-propan-2-ylbenzo[h]quinazoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
SMILESCCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.Cc1[c-]c(-c2nc(C(C)C)nc3c2ccc2cc(C(C)(C)C)cc(C)c23)cc(C)c1.[Ir]
InChIInChI=1S/C28H31N2.C15H28O2.Ir/c1-16(2)27-29-25(21-12-17(3)11-18(4)13-21)23-10-9-20-15-22(28(6,7)8)14-19(5)24(20)26(23)30-27;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h9-12,14-16H,1-8H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;
InChIKeyKQHLUEFSERSNBW-SWPBDETKSA-N
XLogP12.24
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.17
LogP ≤ 512.24
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 8-tert-butyl-4-(3,5-dimethylbenzene-6-id-1-yl)-10-methyl-2-propan-2-ylbenzo[h]quinazoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-tert-butyl-4-(3,5-dimethylbenzene-6-id-1-yl)-10-methyl-2-propan-2-ylbenzo[h]quinazoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
CID 162692636
4-(3,5-dimethylbenzene-6-id-1-yl)-8,10-dimethyl-2-propan-2-ylbenzo[h]quinazoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
CID 162693297
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;[4-(3,5-dimethylbenzene-6-id-1-yl)-2,10-dimethylbenzo[h]quinazolin-8-yl]-trimethylgermane;iridium
CID 162693219
4-(3,5-dimethylbenzene-6-id-1-yl)-10-methyl-2-propan-2-ylbenzo[h]quinazoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
CID 162692664
[4-(3,5-dimethylbenzene-6-id-1-yl)-2-propan-2-ylbenzo[h]quinazolin-10-yl]-trimethylgermane;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
CID 162693189
3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 176851471
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;[4-(3,5-dimethylbenzene-6-id-1-yl)-2-methylbenzo[h]quinazolin-10-yl]-trimethylsilane;iridium
CID 162692560
tetrakis(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);4-(3,5-dimethylbenzene-6-id-1-yl)-2,10-di(propan-2-yl)benzo[h]quinazoline;4-(3,5-dimethylbenzene-6-id-1-yl)-9-methyl-2-propan-2-ylbenzo[h]quinazoline;4-(3,5-dimethylbenzene-6-id-1-yl)-8-phenyl-2-propan-2-ylbenzo[h]quinazoline;[4-(3,5-dimethylbenzene-6-id-1-yl)-2-propan-2-ylbenzo[h]quinazolin-10-yl]-trimethylsilane;tetrakis(iridium)
CID 163943378
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-7-methylbenzo[h]quinazoline;iridium
CID 162692595
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-9-fluorobenzo[f]isoquinoline;iridium
CID 153474940
(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
(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

Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-4-(3,5-dimethylbenzene-6-id-1-yl)-10-methyl-2-propan-2-ylbenzo[h]quinazoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium?
The IUPAC name of 8-tert-butyl-4-(3,5-dimethylbenzene-6-id-1-yl)-10-methyl-2-propan-2-ylbenzo[h]quinazoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium (CID 162693203) is 8-tert-butyl-4-(3,5-dimethylbenzene-6-id-1-yl)-10-methyl-2-propan-2-ylbenzo[h]quinazoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium.
What is the SMILES notation for 8-tert-butyl-4-(3,5-dimethylbenzene-6-id-1-yl)-10-methyl-2-propan-2-ylbenzo[h]quinazoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium?
The canonical SMILES for 8-tert-butyl-4-(3,5-dimethylbenzene-6-id-1-yl)-10-methyl-2-propan-2-ylbenzo[h]quinazoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium is CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.Cc1[c-]c(-c2nc(C(C)C)nc3c2ccc2cc(C(C)(C)C)cc(C)c23)cc(C)c1.[Ir].
What is the InChIKey of 8-tert-butyl-4-(3,5-dimethylbenzene-6-id-1-yl)-10-methyl-2-propan-2-ylbenzo[h]quinazoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium?
The InChIKey is KQHLUEFSERSNBW-SWPBDETKSA-N. The full InChI is InChI=1S/C28H31N2.C15H28O2.Ir/c1-16(2)27-29-25(21-12-17(3)11-18(4)13-21)23-10-9-20-15-22(28(6,7)8)14-19(5)24(20)26(23)30-27;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h9-12,14-16H,1-8H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;.
What are the key properties of 8-tert-butyl-4-(3,5-dimethylbenzene-6-id-1-yl)-10-methyl-2-propan-2-ylbenzo[h]quinazoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium?
8-tert-butyl-4-(3,5-dimethylbenzene-6-id-1-yl)-10-methyl-2-propan-2-ylbenzo[h]quinazoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium has a molecular weight of 828.17 g/mol, XLogP of 12.24, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butyl-4-(3,5-dimethylbenzene-6-id-1-yl)-10-methyl-2-propan-2-ylbenzo[h]quinazoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium is sourced from PubChem (CID 162693203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).