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

C38H49IrN2O2- — CID 162693297

IUPAC4-(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
SMILESCCC(C)(C)C(=O)/C=C(\O)C(C)(C)CC.Cc1[c-]c(-c2nc(C(C)C)nc3c2ccc2cc(C)cc(C)c23)cc(C)c1.[Ir]
InChIInChI=1S/C25H25N2.C13H24O2.Ir/c1-14(2)25-26-23(20-12-15(3)9-16(4)13-20)21-8-7-19-11-17(5)10-18(6)22(19)24(21)27-25;1-7-12(3,4)10(14)9-11(15)13(5,6)8-2;/h7-12,14H,1-6H3;9,14H,7-8H2,1-6H3;/q-1;;/b;10-9-;
InChIKeyGVMCAYISGUZBSM-MEILSSRFSA-N
MW758.04 g/mol
LogP10.47
Rot. Bonds7

About 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

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 (PubChem CID 162693297) has the molecular formula C38H49IrN2O2- and a molecular weight of 758.04 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID162693297
Molecular FormulaC38H49IrN2O2-
Molecular Weight758.04 g/mol
Exact Mass758.34
IUPAC Name4-(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
SMILESCCC(C)(C)C(=O)/C=C(\O)C(C)(C)CC.Cc1[c-]c(-c2nc(C(C)C)nc3c2ccc2cc(C)cc(C)c23)cc(C)c1.[Ir]
InChIInChI=1S/C25H25N2.C13H24O2.Ir/c1-14(2)25-26-23(20-12-15(3)9-16(4)13-20)21-8-7-19-11-17(5)10-18(6)22(19)24(21)27-25;1-7-12(3,4)10(14)9-11(15)13(5,6)8-2;/h7-12,14H,1-6H3;9,14H,7-8H2,1-6H3;/q-1;;/b;10-9-;
InChIKeyGVMCAYISGUZBSM-MEILSSRFSA-N
XLogP10.47
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.04
LogP ≤ 510.47
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 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 with MolForge

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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)-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
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
4-(3,5-dimethylbenzene-6-id-1-yl)-10-methyl-8-(2-methylpropyl)benzo[h]quinazoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
CID 162692902
4-(3,5-dimethylbenzene-6-id-1-yl)-2-ethylnaphtho[2,1-h]quinazoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
CID 162692446
1-(3,5-dimethylbenzene-6-id-1-yl)-4,5,8-trimethylbenzo[h]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
CID 162451975
4-(3,5-dimethylbenzene-6-id-1-yl)-11-propan-2-yl-7,8,9,10-tetrahydronaphtho[1,2-h]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
CID 162451978
(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)-8-methyl-11-phenylnaphtho[1,2-h]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
CID 162451996
4-(3,5-dimethylbenzene-6-id-1-yl)-6-methylbenzo[h]quinazoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
CID 162693317
4-(3,5-dimethylbenzene-6-id-1-yl)-2-ethylnaphtho[2,1-h]quinazoline;1-(3,5-dimethylbenzene-6-id-1-yl)-3-propan-2-ylnaphtho[1,2-h]quinazoline;4-(3,5-dimethylbenzene-6-id-1-yl)-2-propan-2-ylnaphtho[2,3-h]quinazoline;[4-(3,5-dimethylnaphtho[1,2-h]quinazolin-1-yl)benzene-5-id-1-yl]-trimethylsilane;7-ethyl-6-hydroxy-3,3,7-trimethylnon-5-en-4-one;6-ethyl-5-hydroxy-2,2,6-trimethyloct-4-en-3-one;bis(6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one);tetrakis(iridium)
CID 163654486

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(C)(C)C(=O)/C=C(\O)C(C)(C)CC.Cc1[c-]c(-c2nc(C(C)C)nc3c2ccc2cc(C)cc(C)c23)cc(C)c1.[Ir].
What is the InChIKey of 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?
The InChIKey is GVMCAYISGUZBSM-MEILSSRFSA-N. The full InChI is InChI=1S/C25H25N2.C13H24O2.Ir/c1-14(2)25-26-23(20-12-15(3)9-16(4)13-20)21-8-7-19-11-17(5)10-18(6)22(19)24(21)27-25;1-7-12(3,4)10(14)9-11(15)13(5,6)8-2;/h7-12,14H,1-6H3;9,14H,7-8H2,1-6H3;/q-1;;/b;10-9-;.
What are the key properties of 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?
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 has a molecular weight of 758.04 g/mol, XLogP of 10.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162693297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).