4-(4-tert-butyl-1H-anthracen-1-id-2-yl)-5,7-difluoro-6-methyl-8-(trifluoromethyl)quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1-methylbenzo[g]phthalazine;1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-propan-2-ylbenzo[g]phthalazine;1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(trifluoromethyl)benzo[g]phthalazine;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium)

C163H186F8Ir4N8O8-4 — CID 158806411

About 4-(4-tert-butyl-1H-anthracen-1-id-2-yl)-5,7-difluoro-6-methyl-8-(trifluoromethyl)quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1-methylbenzo[g]phthalazine;1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-propan-2-ylbenzo[g]phthalazine;1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(trifluoromethyl)benzo[g]phthalazine;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium)

4-(4-tert-butyl-1H-anthracen-1-id-2-yl)-5,7-difluoro-6-methyl-8-(trifluoromethyl)quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1-methylbenzo[g]phthalazine;1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-propan-2-ylbenzo[g]phthalazine;1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(trifluoromethyl)benzo[g]phthalazine;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium) (PubChem CID 158806411) has the molecular formula C163H186F8Ir4N8O8-4 and a molecular weight of 3306.18 g/mol. Its IUPAC name is 4-(4-tert-butyl-1H-anthracen-1-id-2-yl)-5,7-difluoro-6-methyl-8-(trifluoromethyl)quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1-methylbenzo[g]phthalazine;1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-propan-2-ylbenzo[g]phthalazine;1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(trifluoromethyl)benzo[g]phthalazine;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium).

Molecular Properties

• Compound Name: 4-(4-tert-butyl-1H-anthracen-1-id-2-yl)-5,7-difluoro-6-methyl-8-(trifluoromethyl)quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1-methylbenzo[g]phthalazine;1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-propan-2-ylbenzo[g]phthalazine;1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(trifluoromethyl)benzo[g]phthalazine;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium)
• PubChem CID: 158806411
• Molecular Formula: C163H186F8Ir4N8O8-4
• Molecular Weight: 3306.18 g/mol
• Exact Mass: 3307.28
• IUPAC Name: 4-(4-tert-butyl-1H-anthracen-1-id-2-yl)-5,7-difluoro-6-methyl-8-(trifluoromethyl)quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1-methylbenzo[g]phthalazine;1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-propan-2-ylbenzo[g]phthalazine;1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(trifluoromethyl)benzo[g]phthalazine;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium)
• SMILES: CC(C)(C)c1cc(-c2nnc(C(F)(F)F)c3cc4ccccc4cc23)[c-]c2ccccc12.CC(C)c1nnc(-c2[c-]c3ccccc3c(C(C)(C)C)c2)c2cc3ccccc3cc12.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.Cc1c(F)c(C(F)(F)F)c2ncnc(-c3[c-]c4cc5ccccc5cc4c(C(C)(C)C)c3)c2c1F.Cc1nnc(-c2[c-]c3ccccc3c(C(C)(C)C)c2)c2cc3ccccc3cc12.[Ir].[Ir].[Ir].[Ir]
• InChI: InChI=1S/C29H27N2.C28H20F5N2.C27H20F3N2.C27H23N2.4C13H24O2.4Ir/c1-18(2)27-24-15-19-10-6-7-11-20(19)16-25(24)28(31-30-27)22-14-21-12-8-9-13-23(21)26(17-22)29(3,4)5;1-14-23(29)21-25(34-13-35-26(21)22(24(14)30)28(31,32)33)18-10-17-9-15-7-5-6-8-16(15)11-19(17)20(12-18)27(2,3)4;1-26(2,3)23-15-19(12-18-10-6-7-11-20(18)23)24-21-13-16-8-4-5-9-17(16)14-22(21)25(32-31-24)27(28,29)30;1-17-23-14-18-9-5-6-10-19(18)15-24(23)26(29-28-17)21-13-20-11-7-8-12-22(20)25(16-21)27(2,3)4;4*1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;;;;/h6-13,15-18H,1-5H3;5-9,11-13H,1-4H3;4-11,13-15H,1-3H3;5-12,14-16H,1-4H3;4*9-11,14H,5-8H2,1-4H3;;;;/q4*-1
• InChIKey: SBCSIDGTLFGFKE-UHFFFAOYSA-N
• XLogP: 46.33
• TPSA: 252.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 33
• Heavy Atoms: 191
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3306.18
LogP ≤ 5	46.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

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_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butyl-1H-anthracen-1-id-2-yl)-5,7-difluoro-6-methyl-8-(trifluoromethyl)quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1-methylbenzo[g]phthalazine;1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-propan-2-ylbenzo[g]phthalazine;1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(trifluoromethyl)benzo[g]phthalazine;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium)?

The IUPAC name of 4-(4-tert-butyl-1H-anthracen-1-id-2-yl)-5,7-difluoro-6-methyl-8-(trifluoromethyl)quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1-methylbenzo[g]phthalazine;1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-propan-2-ylbenzo[g]phthalazine;1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(trifluoromethyl)benzo[g]phthalazine;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium) (CID 158806411) is 4-(4-tert-butyl-1H-anthracen-1-id-2-yl)-5,7-difluoro-6-methyl-8-(trifluoromethyl)quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1-methylbenzo[g]phthalazine;1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-propan-2-ylbenzo[g]phthalazine;1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(trifluoromethyl)benzo[g]phthalazine;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium).

What is the SMILES notation for 4-(4-tert-butyl-1H-anthracen-1-id-2-yl)-5,7-difluoro-6-methyl-8-(trifluoromethyl)quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1-methylbenzo[g]phthalazine;1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-propan-2-ylbenzo[g]phthalazine;1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(trifluoromethyl)benzo[g]phthalazine;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium)?

The canonical SMILES for 4-(4-tert-butyl-1H-anthracen-1-id-2-yl)-5,7-difluoro-6-methyl-8-(trifluoromethyl)quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1-methylbenzo[g]phthalazine;1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-propan-2-ylbenzo[g]phthalazine;1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(trifluoromethyl)benzo[g]phthalazine;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium) is CC(C)(C)c1cc(-c2nnc(C(F)(F)F)c3cc4ccccc4cc23)[c-]c2ccccc12.CC(C)c1nnc(-c2[c-]c3ccccc3c(C(C)(C)C)c2)c2cc3ccccc3cc12.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.Cc1c(F)c(C(F)(F)F)c2ncnc(-c3[c-]c4cc5ccccc5cc4c(C(C)(C)C)c3)c2c1F.Cc1nnc(-c2[c-]c3ccccc3c(C(C)(C)C)c2)c2cc3ccccc3cc12.[Ir].[Ir].[Ir].[Ir].

What is the InChIKey of 4-(4-tert-butyl-1H-anthracen-1-id-2-yl)-5,7-difluoro-6-methyl-8-(trifluoromethyl)quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1-methylbenzo[g]phthalazine;1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-propan-2-ylbenzo[g]phthalazine;1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(trifluoromethyl)benzo[g]phthalazine;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium)?

The InChIKey is SBCSIDGTLFGFKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N2.C28H20F5N2.C27H20F3N2.C27H23N2.4C13H24O2.4Ir/c1-18(2)27-24-15-19-10-6-7-11-20(19)16-25(24)28(31-30-27)22-14-21-12-8-9-13-23(21)26(17-22)29(3,4)5;1-14-23(29)21-25(34-13-35-26(21)22(24(14)30)28(31,32)33)18-10-17-9-15-7-5-6-8-16(15)11-19(17)20(12-18)27(2,3)4;1-26(2,3)23-15-19(12-18-10-6-7-11-20(18)23)24-21-13-16-8-4-5-9-17(16)14-22(21)25(32-31-24)27(28,29)30;1-17-23-14-18-9-5-6-10-19(18)15-24(23)26(29-28-17)21-13-20-11-7-8-12-22(20)25(16-21)27(2,3)4;4*1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;;;;/h6-13,15-18H,1-5H3;5-9,11-13H,1-4H3;4-11,13-15H,1-3H3;5-12,14-16H,1-4H3;4*9-11,14H,5-8H2,1-4H3;;;;/q4*-1;;;;;;;;.

What are the key properties of 4-(4-tert-butyl-1H-anthracen-1-id-2-yl)-5,7-difluoro-6-methyl-8-(trifluoromethyl)quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1-methylbenzo[g]phthalazine;1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-propan-2-ylbenzo[g]phthalazine;1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(trifluoromethyl)benzo[g]phthalazine;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium)?

4-(4-tert-butyl-1H-anthracen-1-id-2-yl)-5,7-difluoro-6-methyl-8-(trifluoromethyl)quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1-methylbenzo[g]phthalazine;1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-propan-2-ylbenzo[g]phthalazine;1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(trifluoromethyl)benzo[g]phthalazine;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium) has a molecular weight of 3306.18 g/mol, XLogP of 46.33, 33 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-tert-butyl-1H-anthracen-1-id-2-yl)-5,7-difluoro-6-methyl-8-(trifluoromethyl)quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1-methylbenzo[g]phthalazine;1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-propan-2-ylbenzo[g]phthalazine;1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(trifluoromethyl)benzo[g]phthalazine;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium) is sourced from PubChem (CID 158806411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).