4-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);4-(3,5-dimethylbenzene-6-id-1-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;bis(iridium);3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene

C130H129F6Ir2N6O5S3- — CID 159233482

About 4-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);4-(3,5-dimethylbenzene-6-id-1-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;bis(iridium);3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene

4-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);4-(3,5-dimethylbenzene-6-id-1-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;bis(iridium);3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene (PubChem CID 159233482) has the molecular formula C130H129F6Ir2N6O5S3- and a molecular weight of 2450.12 g/mol. Its IUPAC name is 4-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);4-(3,5-dimethylbenzene-6-id-1-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;bis(iridium);3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene.

Molecular Properties

• Compound Name: 4-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);4-(3,5-dimethylbenzene-6-id-1-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;bis(iridium);3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene
• PubChem CID: 159233482
• Molecular Formula: C130H129F6Ir2N6O5S3-
• Molecular Weight: 2450.12 g/mol
• Exact Mass: 2449.84
• IUPAC Name: 4-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);4-(3,5-dimethylbenzene-6-id-1-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;bis(iridium);3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene
• SMILES: CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.Cc1[c-]c(-c2ncnc3c2sc2cc(CC(C)(C)C(F)(F)F)ccc23)cc(C(C)(C)C)c1.Cc1[c-]c(-c2ncnc3c2sc2cc(CC(C)(C)C(F)(F)F)ccc23)cc(C)c1.[Ir].[Ir].c1cc2c3c(c1)ccc[n+]3CO2.c1ccc2cc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4cc(-c5nccc6c5sc5ccccc56)ccc34)ccc2c1
• InChI: InChI=1S/C45H27NS.C26H26F3N2S.C23H20F3N2S.2C13H24O2.C10H8NO.2Ir/c1-3-11-30-25-32(19-17-28(30)9-1)42-36-14-5-6-15-37(36)43(33-20-18-29-10-2-4-12-31(29)26-33)40-27-34(21-22-38(40)42)44-45-39(23-24-46-44)35-13-7-8-16-41(35)47-45;1-15-9-17(12-18(10-15)24(2,3)4)21-23-22(31-14-30-21)19-8-7-16(11-20(19)32-23)13-25(5,6)26(27,28)29;1-13-7-14(2)9-16(8-13)19-21-20(28-12-27-19)17-6-5-15(10-18(17)29-21)11-22(3,4)23(24,25)26;2*1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;1-3-8-4-2-6-11-7-12-9(5-1)10(8)11;;/h1-27H;7-8,10-12,14H,13H2,1-6H3;5-8,10,12H,11H2,1-4H3;2*9-11,14H,5-8H2,1-4H3;1-6H,7H2;;/q;2*-1;;;+1
• InChIKey: VFBJFOWYBYNZHM-UHFFFAOYSA-N
• XLogP: 37.38
• TPSA: 152.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 23
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2450.12
LogP ≤ 5	37.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);4-(3,5-dimethylbenzene-6-id-1-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;bis(iridium);3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene?

The IUPAC name of 4-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);4-(3,5-dimethylbenzene-6-id-1-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;bis(iridium);3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene (CID 159233482) is 4-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);4-(3,5-dimethylbenzene-6-id-1-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;bis(iridium);3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene.

What is the SMILES notation for 4-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);4-(3,5-dimethylbenzene-6-id-1-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;bis(iridium);3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene?

The canonical SMILES for 4-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);4-(3,5-dimethylbenzene-6-id-1-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;bis(iridium);3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene is CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.Cc1[c-]c(-c2ncnc3c2sc2cc(CC(C)(C)C(F)(F)F)ccc23)cc(C(C)(C)C)c1.Cc1[c-]c(-c2ncnc3c2sc2cc(CC(C)(C)C(F)(F)F)ccc23)cc(C)c1.[Ir].[Ir].c1cc2c3c(c1)ccc[n+]3CO2.c1ccc2cc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4cc(-c5nccc6c5sc5ccccc56)ccc34)ccc2c1.

What is the InChIKey of 4-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);4-(3,5-dimethylbenzene-6-id-1-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;bis(iridium);3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene?

The InChIKey is VFBJFOWYBYNZHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27NS.C26H26F3N2S.C23H20F3N2S.2C13H24O2.C10H8NO.2Ir/c1-3-11-30-25-32(19-17-28(30)9-1)42-36-14-5-6-15-37(36)43(33-20-18-29-10-2-4-12-31(29)26-33)40-27-34(21-22-38(40)42)44-45-39(23-24-46-44)35-13-7-8-16-41(35)47-45;1-15-9-17(12-18(10-15)24(2,3)4)21-23-22(31-14-30-21)19-8-7-16(11-20(19)32-23)13-25(5,6)26(27,28)29;1-13-7-14(2)9-16(8-13)19-21-20(28-12-27-19)17-6-5-15(10-18(17)29-21)11-22(3,4)23(24,25)26;2*1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;1-3-8-4-2-6-11-7-12-9(5-1)10(8)11;;/h1-27H;7-8,10-12,14H,13H2,1-6H3;5-8,10,12H,11H2,1-4H3;2*9-11,14H,5-8H2,1-4H3;1-6H,7H2;;/q;2*-1;;;+1;;.

What are the key properties of 4-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);4-(3,5-dimethylbenzene-6-id-1-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;bis(iridium);3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene?

4-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);4-(3,5-dimethylbenzene-6-id-1-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;bis(iridium);3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene has a molecular weight of 2450.12 g/mol, XLogP of 37.38, 23 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);4-(3,5-dimethylbenzene-6-id-1-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;bis(iridium);3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene is sourced from PubChem (CID 159233482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).