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

C41H55IrN2O2- — CID 162692636

IUPAC8-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
SMILESCCC(C)(C)C(=O)/C=C(\O)C(C)(C)CC.Cc1[c-]c(-c2nc(C(C)C)nc3c2ccc2cc(C(C)(C)C)cc(C)c23)cc(C)c1.[Ir]
InChIInChI=1S/C28H31N2.C13H24O2.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;1-7-12(3,4)10(14)9-11(15)13(5,6)8-2;/h9-12,14-16H,1-8H3;9,14H,7-8H2,1-6H3;/q-1;;/b;10-9-;
InChIKeyZCZBBWLMSNBNJA-MEILSSRFSA-N
MW800.12 g/mol
LogP11.46
Rot. Bonds7

About 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

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 (PubChem CID 162692636) has the molecular formula C41H55IrN2O2- and a molecular weight of 800.12 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)-6-hydroxy-3,3,7,7-tetramethylnon-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)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
PubChem CID162692636
Molecular FormulaC41H55IrN2O2-
Molecular Weight800.12 g/mol
Exact Mass800.39
IUPAC Name8-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
SMILESCCC(C)(C)C(=O)/C=C(\O)C(C)(C)CC.Cc1[c-]c(-c2nc(C(C)C)nc3c2ccc2cc(C(C)(C)C)cc(C)c23)cc(C)c1.[Ir]
InChIInChI=1S/C28H31N2.C13H24O2.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;1-7-12(3,4)10(14)9-11(15)13(5,6)8-2;/h9-12,14-16H,1-8H3;9,14H,7-8H2,1-6H3;/q-1;;/b;10-9-;
InChIKeyZCZBBWLMSNBNJA-MEILSSRFSA-N
XLogP11.46
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.12
LogP ≤ 511.46
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'}

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Related Compounds

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
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
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)-2-propan-2-ylbenzo[h]quinazolin-10-yl]-trimethylgermane;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
CID 162693189
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)-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)-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)-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 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?
The IUPAC name of 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) is 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.
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)-6-hydroxy-3,3,7,7-tetramethylnon-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)-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(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)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium?
The InChIKey is ZCZBBWLMSNBNJA-MEILSSRFSA-N. The full InChI is InChI=1S/C28H31N2.C13H24O2.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;1-7-12(3,4)10(14)9-11(15)13(5,6)8-2;/h9-12,14-16H,1-8H3;9,14H,7-8H2,1-6H3;/q-1;;/b;10-9-;.
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)-6-hydroxy-3,3,7,7-tetramethylnon-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)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium has a molecular weight of 800.12 g/mol, XLogP of 11.46, 7 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)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium is sourced from PubChem (CID 162692636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).