4-(3H-1-benzothiophen-3-id-2-yl)-7,10-bis(trifluoromethyl)benzo[g]quinazoline;4-(3H-1-benzothiophen-3-id-2-yl)-7,10-difluorobenzo[g]quinazoline;4-(3H-1-benzothiophen-3-id-2-yl)-5-fluoro-7,10-bis(trifluoromethyl)benzo[g]quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-fluoro-7,10-bis(trifluoromethyl)benzo[g]quinazoline;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium)

C144H140F22Ir4N8O8S3-4 — CID 160535703

About 4-(3H-1-benzothiophen-3-id-2-yl)-7,10-bis(trifluoromethyl)benzo[g]quinazoline;4-(3H-1-benzothiophen-3-id-2-yl)-7,10-difluorobenzo[g]quinazoline;4-(3H-1-benzothiophen-3-id-2-yl)-5-fluoro-7,10-bis(trifluoromethyl)benzo[g]quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-fluoro-7,10-bis(trifluoromethyl)benzo[g]quinazoline;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium)

4-(3H-1-benzothiophen-3-id-2-yl)-7,10-bis(trifluoromethyl)benzo[g]quinazoline;4-(3H-1-benzothiophen-3-id-2-yl)-7,10-difluorobenzo[g]quinazoline;4-(3H-1-benzothiophen-3-id-2-yl)-5-fluoro-7,10-bis(trifluoromethyl)benzo[g]quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-fluoro-7,10-bis(trifluoromethyl)benzo[g]quinazoline;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium) (PubChem CID 160535703) has the molecular formula C144H140F22Ir4N8O8S3-4 and a molecular weight of 3393.78 g/mol. Its IUPAC name is 4-(3H-1-benzothiophen-3-id-2-yl)-7,10-bis(trifluoromethyl)benzo[g]quinazoline;4-(3H-1-benzothiophen-3-id-2-yl)-7,10-difluorobenzo[g]quinazoline;4-(3H-1-benzothiophen-3-id-2-yl)-5-fluoro-7,10-bis(trifluoromethyl)benzo[g]quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-fluoro-7,10-bis(trifluoromethyl)benzo[g]quinazoline;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium).

Molecular Properties

• Compound Name: 4-(3H-1-benzothiophen-3-id-2-yl)-7,10-bis(trifluoromethyl)benzo[g]quinazoline;4-(3H-1-benzothiophen-3-id-2-yl)-7,10-difluorobenzo[g]quinazoline;4-(3H-1-benzothiophen-3-id-2-yl)-5-fluoro-7,10-bis(trifluoromethyl)benzo[g]quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-fluoro-7,10-bis(trifluoromethyl)benzo[g]quinazoline;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium)
• PubChem CID: 160535703
• Molecular Formula: C144H140F22Ir4N8O8S3-4
• Molecular Weight: 3393.78 g/mol
• Exact Mass: 3394.81
• IUPAC Name: 4-(3H-1-benzothiophen-3-id-2-yl)-7,10-bis(trifluoromethyl)benzo[g]quinazoline;4-(3H-1-benzothiophen-3-id-2-yl)-7,10-difluorobenzo[g]quinazoline;4-(3H-1-benzothiophen-3-id-2-yl)-5-fluoro-7,10-bis(trifluoromethyl)benzo[g]quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-fluoro-7,10-bis(trifluoromethyl)benzo[g]quinazoline;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium)
• SMILES: CC(C)(C)c1cc(-c2ncnc3c(C(F)(F)F)c4ccc(C(F)(F)F)cc4c(F)c23)[c-]c2ccccc12.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.FC(F)(F)c1ccc2c(C(F)(F)F)c3ncnc(-c4[c-]c5ccccc5s4)c3cc2c1.Fc1c2cc(C(F)(F)F)ccc2c(C(F)(F)F)c2ncnc(-c3[c-]c4ccccc4s3)c12.Fc1ccc2c(F)c3ncnc(-c4[c-]c5ccccc5s4)c3cc2c1.[Ir].[Ir].[Ir].[Ir]
• InChI: InChI=1S/C28H18F7N2.C22H8F7N2S.C22H9F6N2S.C20H9F2N2S.4C13H24O2.4Ir/c1-26(2,3)20-11-15(10-14-6-4-5-7-17(14)20)24-21-23(29)19-12-16(27(30,31)32)8-9-18(19)22(28(33,34)35)25(21)37-13-36-24;23-18-13-8-11(21(24,25)26)5-6-12(13)17(22(27,28)29)20-16(18)19(30-9-31-20)15-7-10-3-1-2-4-14(10)32-15;23-21(24,25)13-5-6-14-12(7-13)8-15-19(17-9-11-3-1-2-4-16(11)31-17)29-10-30-20(15)18(14)22(26,27)28;21-13-5-6-14-12(7-13)8-15-19(23-10-24-20(15)18(14)22)17-9-11-3-1-2-4-16(11)25-17;4*1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;;;;/h4-9,11-13H,1-3H3;1-6,8-9H;1-8,10H;1-8,10H;4*9-11,14H,5-8H2,1-4H3;;;;/q4*-1
• InChIKey: VRHKHMSFSFECQB-UHFFFAOYSA-N
• XLogP: 45.23
• TPSA: 252.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 32
• Heavy Atoms: 189
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3393.78
LogP ≤ 5	45.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

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-(3H-1-benzothiophen-3-id-2-yl)-7,10-bis(trifluoromethyl)benzo[g]quinazoline;4-(3H-1-benzothiophen-3-id-2-yl)-7,10-difluorobenzo[g]quinazoline;4-(3H-1-benzothiophen-3-id-2-yl)-5-fluoro-7,10-bis(trifluoromethyl)benzo[g]quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-fluoro-7,10-bis(trifluoromethyl)benzo[g]quinazoline;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium)?

The IUPAC name of 4-(3H-1-benzothiophen-3-id-2-yl)-7,10-bis(trifluoromethyl)benzo[g]quinazoline;4-(3H-1-benzothiophen-3-id-2-yl)-7,10-difluorobenzo[g]quinazoline;4-(3H-1-benzothiophen-3-id-2-yl)-5-fluoro-7,10-bis(trifluoromethyl)benzo[g]quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-fluoro-7,10-bis(trifluoromethyl)benzo[g]quinazoline;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium) (CID 160535703) is 4-(3H-1-benzothiophen-3-id-2-yl)-7,10-bis(trifluoromethyl)benzo[g]quinazoline;4-(3H-1-benzothiophen-3-id-2-yl)-7,10-difluorobenzo[g]quinazoline;4-(3H-1-benzothiophen-3-id-2-yl)-5-fluoro-7,10-bis(trifluoromethyl)benzo[g]quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-fluoro-7,10-bis(trifluoromethyl)benzo[g]quinazoline;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium).

What is the SMILES notation for 4-(3H-1-benzothiophen-3-id-2-yl)-7,10-bis(trifluoromethyl)benzo[g]quinazoline;4-(3H-1-benzothiophen-3-id-2-yl)-7,10-difluorobenzo[g]quinazoline;4-(3H-1-benzothiophen-3-id-2-yl)-5-fluoro-7,10-bis(trifluoromethyl)benzo[g]quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-fluoro-7,10-bis(trifluoromethyl)benzo[g]quinazoline;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium)?

The canonical SMILES for 4-(3H-1-benzothiophen-3-id-2-yl)-7,10-bis(trifluoromethyl)benzo[g]quinazoline;4-(3H-1-benzothiophen-3-id-2-yl)-7,10-difluorobenzo[g]quinazoline;4-(3H-1-benzothiophen-3-id-2-yl)-5-fluoro-7,10-bis(trifluoromethyl)benzo[g]quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-fluoro-7,10-bis(trifluoromethyl)benzo[g]quinazoline;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium) is CC(C)(C)c1cc(-c2ncnc3c(C(F)(F)F)c4ccc(C(F)(F)F)cc4c(F)c23)[c-]c2ccccc12.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.FC(F)(F)c1ccc2c(C(F)(F)F)c3ncnc(-c4[c-]c5ccccc5s4)c3cc2c1.Fc1c2cc(C(F)(F)F)ccc2c(C(F)(F)F)c2ncnc(-c3[c-]c4ccccc4s3)c12.Fc1ccc2c(F)c3ncnc(-c4[c-]c5ccccc5s4)c3cc2c1.[Ir].[Ir].[Ir].[Ir].

What is the InChIKey of 4-(3H-1-benzothiophen-3-id-2-yl)-7,10-bis(trifluoromethyl)benzo[g]quinazoline;4-(3H-1-benzothiophen-3-id-2-yl)-7,10-difluorobenzo[g]quinazoline;4-(3H-1-benzothiophen-3-id-2-yl)-5-fluoro-7,10-bis(trifluoromethyl)benzo[g]quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-fluoro-7,10-bis(trifluoromethyl)benzo[g]quinazoline;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium)?

The InChIKey is VRHKHMSFSFECQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18F7N2.C22H8F7N2S.C22H9F6N2S.C20H9F2N2S.4C13H24O2.4Ir/c1-26(2,3)20-11-15(10-14-6-4-5-7-17(14)20)24-21-23(29)19-12-16(27(30,31)32)8-9-18(19)22(28(33,34)35)25(21)37-13-36-24;23-18-13-8-11(21(24,25)26)5-6-12(13)17(22(27,28)29)20-16(18)19(30-9-31-20)15-7-10-3-1-2-4-14(10)32-15;23-21(24,25)13-5-6-14-12(7-13)8-15-19(17-9-11-3-1-2-4-16(11)31-17)29-10-30-20(15)18(14)22(26,27)28;21-13-5-6-14-12(7-13)8-15-19(23-10-24-20(15)18(14)22)17-9-11-3-1-2-4-16(11)25-17;4*1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;;;;/h4-9,11-13H,1-3H3;1-6,8-9H;1-8,10H;1-8,10H;4*9-11,14H,5-8H2,1-4H3;;;;/q4*-1;;;;;;;;.

What are the key properties of 4-(3H-1-benzothiophen-3-id-2-yl)-7,10-bis(trifluoromethyl)benzo[g]quinazoline;4-(3H-1-benzothiophen-3-id-2-yl)-7,10-difluorobenzo[g]quinazoline;4-(3H-1-benzothiophen-3-id-2-yl)-5-fluoro-7,10-bis(trifluoromethyl)benzo[g]quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-fluoro-7,10-bis(trifluoromethyl)benzo[g]quinazoline;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium)?

4-(3H-1-benzothiophen-3-id-2-yl)-7,10-bis(trifluoromethyl)benzo[g]quinazoline;4-(3H-1-benzothiophen-3-id-2-yl)-7,10-difluorobenzo[g]quinazoline;4-(3H-1-benzothiophen-3-id-2-yl)-5-fluoro-7,10-bis(trifluoromethyl)benzo[g]quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-fluoro-7,10-bis(trifluoromethyl)benzo[g]quinazoline;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium) has a molecular weight of 3393.78 g/mol, XLogP of 45.23, 32 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3H-1-benzothiophen-3-id-2-yl)-7,10-bis(trifluoromethyl)benzo[g]quinazoline;4-(3H-1-benzothiophen-3-id-2-yl)-7,10-difluorobenzo[g]quinazoline;4-(3H-1-benzothiophen-3-id-2-yl)-5-fluoro-7,10-bis(trifluoromethyl)benzo[g]quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-fluoro-7,10-bis(trifluoromethyl)benzo[g]quinazoline;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium) is sourced from PubChem (CID 160535703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).