4-(4-tert-butylbenzene-6-id-1-yl)-10-methylbenzo[h]quinazoline;4-(4-cyclohexylbenzene-6-id-1-yl)-10-(2-methylpropyl)benzo[h]quinazoline;tetrakis(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);8,10-di(propan-2-yl)-4-(5,6,7,8-tetrahydro-2H-naphthalen-2-id-1-yl)benzo[h]quinazoline;tetrakis(iridium);4-(4-methylbenzene-6-id-1-yl)benzo[h]quinazoline

C158H204Ir4N8O8-4 — CID 163477740

IUPAC4-(4-tert-butylbenzene-6-id-1-yl)-10-methylbenzo[h]quinazoline;4-(4-cyclohexylbenzene-6-id-1-yl)-10-(2-methylpropyl)benzo[h]quinazoline;tetrakis(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);8,10-di(propan-2-yl)-4-(5,6,7,8-tetrahydro-2H-naphthalen-2-id-1-yl)benzo[h]quinazoline;tetrakis(iridium);4-(4-methylbenzene-6-id-1-yl)benzo[h]quinazoline
SMILESCC(C)Cc1cccc2ccc3c(-c4[c-]cc(C5CCCCC5)cc4)ncnc3c12.CC(C)c1cc(C(C)C)c2c(ccc3c(-c4[c-]ccc5c4CCCC5)ncnc32)c1.CCC(C)(CC)C(=O)C=C(O)C(C)(CC)CC.CCC(C)(CC)C(=O)C=C(O)C(C)(CC)CC.CCC(C)(CC)C(=O)C=C(O)C(C)(CC)CC.CCC(C)(CC)C(=O)C=C(O)C(C)(CC)CC.Cc1c[c-]c(-c2ncnc3c2ccc2ccccc23)cc1.Cc1cccc2ccc3c(-c4[c-]cc(C(C)(C)C)cc4)ncnc3c12.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/2C28H29N2.C23H21N2.C19H13N2.4C15H28O2.4Ir/c1-17(2)21-14-20-12-13-24-27(23-11-7-9-19-8-5-6-10-22(19)23)29-16-30-28(24)26(20)25(15-21)18(3)4;1-19(2)17-24-10-6-9-22-15-16-25-27(29-18-30-28(25)26(22)24)23-13-11-21(12-14-23)20-7-4-3-5-8-20;1-15-6-5-7-16-10-13-19-21(24-14-25-22(19)20(15)16)17-8-11-18(12-9-17)23(2,3)4;1-13-6-8-15(9-7-13)18-17-11-10-14-4-2-3-5-16(14)19(17)21-12-20-18;4*1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;;;;/h7,9,12-18H,5-6,8,10H2,1-4H3;6,9-13,15-16,18-20H,3-5,7-8,17H2,1-2H3;5-8,10-14H,1-4H3;2-8,10-12H,1H3;4*11,16H,7-10H2,1-6H3;;;;/q4*-1;;;;;;;;
InChIKeyFBMZWWFYEFKCTG-UHFFFAOYSA-N
MW3112.29 g/mol
LogP43.88
Rot. Bonds37

About 4-(4-tert-butylbenzene-6-id-1-yl)-10-methylbenzo[h]quinazoline;4-(4-cyclohexylbenzene-6-id-1-yl)-10-(2-methylpropyl)benzo[h]quinazoline;tetrakis(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);8,10-di(propan-2-yl)-4-(5,6,7,8-tetrahydro-2H-naphthalen-2-id-1-yl)benzo[h]quinazoline;tetrakis(iridium);4-(4-methylbenzene-6-id-1-yl)benzo[h]quinazoline

4-(4-tert-butylbenzene-6-id-1-yl)-10-methylbenzo[h]quinazoline;4-(4-cyclohexylbenzene-6-id-1-yl)-10-(2-methylpropyl)benzo[h]quinazoline;tetrakis(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);8,10-di(propan-2-yl)-4-(5,6,7,8-tetrahydro-2H-naphthalen-2-id-1-yl)benzo[h]quinazoline;tetrakis(iridium);4-(4-methylbenzene-6-id-1-yl)benzo[h]quinazoline (PubChem CID 163477740) has the molecular formula C158H204Ir4N8O8-4 and a molecular weight of 3112.29 g/mol. Its IUPAC name is 4-(4-tert-butylbenzene-6-id-1-yl)-10-methylbenzo[h]quinazoline;4-(4-cyclohexylbenzene-6-id-1-yl)-10-(2-methylpropyl)benzo[h]quinazoline;tetrakis(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);8,10-di(propan-2-yl)-4-(5,6,7,8-tetrahydro-2H-naphthalen-2-id-1-yl)benzo[h]quinazoline;tetrakis(iridium);4-(4-methylbenzene-6-id-1-yl)benzo[h]quinazoline.

Molecular Properties

Compound Name4-(4-tert-butylbenzene-6-id-1-yl)-10-methylbenzo[h]quinazoline;4-(4-cyclohexylbenzene-6-id-1-yl)-10-(2-methylpropyl)benzo[h]quinazoline;tetrakis(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);8,10-di(propan-2-yl)-4-(5,6,7,8-tetrahydro-2H-naphthalen-2-id-1-yl)benzo[h]quinazoline;tetrakis(iridium);4-(4-methylbenzene-6-id-1-yl)benzo[h]quinazoline
PubChem CID163477740
Molecular FormulaC158H204Ir4N8O8-4
Molecular Weight3112.29 g/mol
Exact Mass3113.43
IUPAC Name4-(4-tert-butylbenzene-6-id-1-yl)-10-methylbenzo[h]quinazoline;4-(4-cyclohexylbenzene-6-id-1-yl)-10-(2-methylpropyl)benzo[h]quinazoline;tetrakis(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);8,10-di(propan-2-yl)-4-(5,6,7,8-tetrahydro-2H-naphthalen-2-id-1-yl)benzo[h]quinazoline;tetrakis(iridium);4-(4-methylbenzene-6-id-1-yl)benzo[h]quinazoline
SMILESCC(C)Cc1cccc2ccc3c(-c4[c-]cc(C5CCCCC5)cc4)ncnc3c12.CC(C)c1cc(C(C)C)c2c(ccc3c(-c4[c-]ccc5c4CCCC5)ncnc32)c1.CCC(C)(CC)C(=O)C=C(O)C(C)(CC)CC.CCC(C)(CC)C(=O)C=C(O)C(C)(CC)CC.CCC(C)(CC)C(=O)C=C(O)C(C)(CC)CC.CCC(C)(CC)C(=O)C=C(O)C(C)(CC)CC.Cc1c[c-]c(-c2ncnc3c2ccc2ccccc23)cc1.Cc1cccc2ccc3c(-c4[c-]cc(C(C)(C)C)cc4)ncnc3c12.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/2C28H29N2.C23H21N2.C19H13N2.4C15H28O2.4Ir/c1-17(2)21-14-20-12-13-24-27(23-11-7-9-19-8-5-6-10-22(19)23)29-16-30-28(24)26(20)25(15-21)18(3)4;1-19(2)17-24-10-6-9-22-15-16-25-27(29-18-30-28(25)26(22)24)23-13-11-21(12-14-23)20-7-4-3-5-8-20;1-15-6-5-7-16-10-13-19-21(24-14-25-22(19)20(15)16)17-8-11-18(12-9-17)23(2,3)4;1-13-6-8-15(9-7-13)18-17-11-10-14-4-2-3-5-16(14)19(17)21-12-20-18;4*1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;;;;/h7,9,12-18H,5-6,8,10H2,1-4H3;6,9-13,15-16,18-20H,3-5,7-8,17H2,1-2H3;5-8,10-14H,1-4H3;2-8,10-12H,1H3;4*11,16H,7-10H2,1-6H3;;;;/q4*-1;;;;;;;;
InChIKeyFBMZWWFYEFKCTG-UHFFFAOYSA-N
XLogP43.88
TPSA252.32 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds37
Heavy Atoms178
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003112.29
LogP ≤ 543.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

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-(4-tert-butylbenzene-6-id-1-yl)-10-methylbenzo[h]quinazoline;4-(4-cyclohexylbenzene-6-id-1-yl)-10-(2-methylpropyl)benzo[h]quinazoline;tetrakis(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);8,10-di(propan-2-yl)-4-(5,6,7,8-tetrahydro-2H-naphthalen-2-id-1-yl)benzo[h]quinazoline;tetrakis(iridium);4-(4-methylbenzene-6-id-1-yl)benzo[h]quinazoline with MolForge

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Related Compounds

4-(4-cyclohexylbenzene-6-id-1-yl)-10-(2-methylpropyl)benzo[h]quinazoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 162692684
4-(3H-dibenzofuran-3-id-4-yl)-2,10-dimethylbenzo[h]quinazoline;4-(3H-dibenzofuran-3-id-4-yl)-2-methylbenzo[h]quinazoline;4-(3H-dibenzofuran-3-id-4-yl)-2-methyl-8,10-di(propan-2-yl)benzo[h]quinazoline;4-(3H-dibenzofuran-3-id-4-yl)-2-methyl-10-(2-methylpropyl)benzo[h]quinazoline;tetrakis(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);tetrakis(iridium)
CID 163996194
4-(3H-dibenzofuran-3-id-4-yl)-10-(2-methylpropyl)benzo[h]quinazoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 162693290
4-(3H-dibenzofuran-3-id-4-yl)-8,10-di(propan-2-yl)benzo[h]quinazoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 162692769
(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;trimethyl-[10-methyl-4-(4-propan-2-ylbenzene-6-id-1-yl)benzo[h]quinazolin-8-yl]germane
CID 162692293
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
(Z)-1-(1-adamantyl)-1-hydroxy-4,4-dimethylpent-1-en-3-one;iridium;2-methyl-8,10-di(propan-2-yl)-4-(5,6,7,8-tetrahydro-2H-naphthalen-2-id-1-yl)benzo[h]quinazoline
CID 162692696
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;4-(1-methyl-3H-dibenzofuran-3-id-4-yl)-10-(2-methylpropyl)-2-propan-2-ylbenzo[h]quinazoline
CID 162693392
4-(3-tert-butylbenzene-6-id-1-yl)-6-methyl-2-propan-2-ylbenzo[h]quinazoline;4-(3-cyclohexylbenzene-6-id-1-yl)-8,10-bis(2-methylpropyl)-2-propan-2-ylbenzo[h]quinazoline;tetrakis(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);4-(3-fluorobenzene-6-id-1-yl)-6-methyl-2-propan-2-ylbenzo[h]quinazoline;tetrakis(iridium);8-phenyl-4-[3-(2-phenylpropan-2-yl)benzene-6-id-1-yl]-2-propan-2-ylbenzo[h]quinazoline
CID 163908470
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;8-methyl-4-(1-methyl-3H-dibenzofuran-3-id-4-yl)benzo[h]quinazoline
CID 162693266
(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

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylbenzene-6-id-1-yl)-10-methylbenzo[h]quinazoline;4-(4-cyclohexylbenzene-6-id-1-yl)-10-(2-methylpropyl)benzo[h]quinazoline;tetrakis(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);8,10-di(propan-2-yl)-4-(5,6,7,8-tetrahydro-2H-naphthalen-2-id-1-yl)benzo[h]quinazoline;tetrakis(iridium);4-(4-methylbenzene-6-id-1-yl)benzo[h]quinazoline?
The IUPAC name of 4-(4-tert-butylbenzene-6-id-1-yl)-10-methylbenzo[h]quinazoline;4-(4-cyclohexylbenzene-6-id-1-yl)-10-(2-methylpropyl)benzo[h]quinazoline;tetrakis(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);8,10-di(propan-2-yl)-4-(5,6,7,8-tetrahydro-2H-naphthalen-2-id-1-yl)benzo[h]quinazoline;tetrakis(iridium);4-(4-methylbenzene-6-id-1-yl)benzo[h]quinazoline (CID 163477740) is 4-(4-tert-butylbenzene-6-id-1-yl)-10-methylbenzo[h]quinazoline;4-(4-cyclohexylbenzene-6-id-1-yl)-10-(2-methylpropyl)benzo[h]quinazoline;tetrakis(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);8,10-di(propan-2-yl)-4-(5,6,7,8-tetrahydro-2H-naphthalen-2-id-1-yl)benzo[h]quinazoline;tetrakis(iridium);4-(4-methylbenzene-6-id-1-yl)benzo[h]quinazoline.
What is the SMILES notation for 4-(4-tert-butylbenzene-6-id-1-yl)-10-methylbenzo[h]quinazoline;4-(4-cyclohexylbenzene-6-id-1-yl)-10-(2-methylpropyl)benzo[h]quinazoline;tetrakis(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);8,10-di(propan-2-yl)-4-(5,6,7,8-tetrahydro-2H-naphthalen-2-id-1-yl)benzo[h]quinazoline;tetrakis(iridium);4-(4-methylbenzene-6-id-1-yl)benzo[h]quinazoline?
The canonical SMILES for 4-(4-tert-butylbenzene-6-id-1-yl)-10-methylbenzo[h]quinazoline;4-(4-cyclohexylbenzene-6-id-1-yl)-10-(2-methylpropyl)benzo[h]quinazoline;tetrakis(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);8,10-di(propan-2-yl)-4-(5,6,7,8-tetrahydro-2H-naphthalen-2-id-1-yl)benzo[h]quinazoline;tetrakis(iridium);4-(4-methylbenzene-6-id-1-yl)benzo[h]quinazoline is CC(C)Cc1cccc2ccc3c(-c4[c-]cc(C5CCCCC5)cc4)ncnc3c12.CC(C)c1cc(C(C)C)c2c(ccc3c(-c4[c-]ccc5c4CCCC5)ncnc32)c1.CCC(C)(CC)C(=O)C=C(O)C(C)(CC)CC.CCC(C)(CC)C(=O)C=C(O)C(C)(CC)CC.CCC(C)(CC)C(=O)C=C(O)C(C)(CC)CC.CCC(C)(CC)C(=O)C=C(O)C(C)(CC)CC.Cc1c[c-]c(-c2ncnc3c2ccc2ccccc23)cc1.Cc1cccc2ccc3c(-c4[c-]cc(C(C)(C)C)cc4)ncnc3c12.[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of 4-(4-tert-butylbenzene-6-id-1-yl)-10-methylbenzo[h]quinazoline;4-(4-cyclohexylbenzene-6-id-1-yl)-10-(2-methylpropyl)benzo[h]quinazoline;tetrakis(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);8,10-di(propan-2-yl)-4-(5,6,7,8-tetrahydro-2H-naphthalen-2-id-1-yl)benzo[h]quinazoline;tetrakis(iridium);4-(4-methylbenzene-6-id-1-yl)benzo[h]quinazoline?
The InChIKey is FBMZWWFYEFKCTG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H29N2.C23H21N2.C19H13N2.4C15H28O2.4Ir/c1-17(2)21-14-20-12-13-24-27(23-11-7-9-19-8-5-6-10-22(19)23)29-16-30-28(24)26(20)25(15-21)18(3)4;1-19(2)17-24-10-6-9-22-15-16-25-27(29-18-30-28(25)26(22)24)23-13-11-21(12-14-23)20-7-4-3-5-8-20;1-15-6-5-7-16-10-13-19-21(24-14-25-22(19)20(15)16)17-8-11-18(12-9-17)23(2,3)4;1-13-6-8-15(9-7-13)18-17-11-10-14-4-2-3-5-16(14)19(17)21-12-20-18;4*1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;;;;/h7,9,12-18H,5-6,8,10H2,1-4H3;6,9-13,15-16,18-20H,3-5,7-8,17H2,1-2H3;5-8,10-14H,1-4H3;2-8,10-12H,1H3;4*11,16H,7-10H2,1-6H3;;;;/q4*-1;;;;;;;;.
What are the key properties of 4-(4-tert-butylbenzene-6-id-1-yl)-10-methylbenzo[h]quinazoline;4-(4-cyclohexylbenzene-6-id-1-yl)-10-(2-methylpropyl)benzo[h]quinazoline;tetrakis(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);8,10-di(propan-2-yl)-4-(5,6,7,8-tetrahydro-2H-naphthalen-2-id-1-yl)benzo[h]quinazoline;tetrakis(iridium);4-(4-methylbenzene-6-id-1-yl)benzo[h]quinazoline?
4-(4-tert-butylbenzene-6-id-1-yl)-10-methylbenzo[h]quinazoline;4-(4-cyclohexylbenzene-6-id-1-yl)-10-(2-methylpropyl)benzo[h]quinazoline;tetrakis(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);8,10-di(propan-2-yl)-4-(5,6,7,8-tetrahydro-2H-naphthalen-2-id-1-yl)benzo[h]quinazoline;tetrakis(iridium);4-(4-methylbenzene-6-id-1-yl)benzo[h]quinazoline has a molecular weight of 3112.29 g/mol, XLogP of 43.88, 37 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylbenzene-6-id-1-yl)-10-methylbenzo[h]quinazoline;4-(4-cyclohexylbenzene-6-id-1-yl)-10-(2-methylpropyl)benzo[h]quinazoline;tetrakis(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);8,10-di(propan-2-yl)-4-(5,6,7,8-tetrahydro-2H-naphthalen-2-id-1-yl)benzo[h]quinazoline;tetrakis(iridium);4-(4-methylbenzene-6-id-1-yl)benzo[h]quinazoline is sourced from PubChem (CID 163477740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).