2-[[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,7-dimethyl-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]indene-1,3-dione;2-[[7,7-dimethyl-10-(4-methyl-N-(4-methylphenyl)anilino)-3-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]indene-1,3-dione;2-[[7,7-dimethyl-10-(4-methyl-N-(4-methylphenyl)anilino)-3-thia-11-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]methylidene]indene-1,3-dione;2-[[7,7-dimethyl-10-(4-methyl-N-(4-methylphenyl)anilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]indene-1,3-dione

C150H124N8O8S4 — CID 158321263

About 2-[[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,7-dimethyl-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]indene-1,3-dione;2-[[7,7-dimethyl-10-(4-methyl-N-(4-methylphenyl)anilino)-3-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]indene-1,3-dione;2-[[7,7-dimethyl-10-(4-methyl-N-(4-methylphenyl)anilino)-3-thia-11-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]methylidene]indene-1,3-dione;2-[[7,7-dimethyl-10-(4-methyl-N-(4-methylphenyl)anilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]indene-1,3-dione

2-[[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,7-dimethyl-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]indene-1,3-dione;2-[[7,7-dimethyl-10-(4-methyl-N-(4-methylphenyl)anilino)-3-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]indene-1,3-dione;2-[[7,7-dimethyl-10-(4-methyl-N-(4-methylphenyl)anilino)-3-thia-11-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]methylidene]indene-1,3-dione;2-[[7,7-dimethyl-10-(4-methyl-N-(4-methylphenyl)anilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]indene-1,3-dione (PubChem CID 158321263) has the molecular formula C150H124N8O8S4 and a molecular weight of 2294.96 g/mol. Its IUPAC name is 2-[[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,7-dimethyl-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]indene-1,3-dione;2-[[7,7-dimethyl-10-(4-methyl-N-(4-methylphenyl)anilino)-3-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]indene-1,3-dione;2-[[7,7-dimethyl-10-(4-methyl-N-(4-methylphenyl)anilino)-3-thia-11-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]methylidene]indene-1,3-dione;2-[[7,7-dimethyl-10-(4-methyl-N-(4-methylphenyl)anilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]indene-1,3-dione.

Molecular Properties

• Compound Name: 2-[[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,7-dimethyl-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]indene-1,3-dione;2-[[7,7-dimethyl-10-(4-methyl-N-(4-methylphenyl)anilino)-3-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]indene-1,3-dione;2-[[7,7-dimethyl-10-(4-methyl-N-(4-methylphenyl)anilino)-3-thia-11-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]methylidene]indene-1,3-dione;2-[[7,7-dimethyl-10-(4-methyl-N-(4-methylphenyl)anilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]indene-1,3-dione
• PubChem CID: 158321263
• Molecular Formula: C150H124N8O8S4
• Molecular Weight: 2294.96 g/mol
• Exact Mass: 2292.84
• IUPAC Name: 2-[[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,7-dimethyl-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]indene-1,3-dione;2-[[7,7-dimethyl-10-(4-methyl-N-(4-methylphenyl)anilino)-3-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]indene-1,3-dione;2-[[7,7-dimethyl-10-(4-methyl-N-(4-methylphenyl)anilino)-3-thia-11-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]methylidene]indene-1,3-dione;2-[[7,7-dimethyl-10-(4-methyl-N-(4-methylphenyl)anilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]indene-1,3-dione
• SMILES: CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cnc3c(c2)C(C)(C)c2cc(C=C4C(=O)c5ccccc5C4=O)sc2-3)cc1.Cc1ccc(N(c2ccc(C)cc2)c2cc3c(cn2)-c2sc(C=C4C(=O)c5ccccc5C4=O)cc2C3(C)C)cc1.Cc1ccc(N(c2ccc(C)cc2)c2ccc3c(n2)C(C)(C)c2cc(C=C4C(=O)c5ccccc5C4=O)sc2-3)cc1.Cc1ccc(N(c2ccc(C)cc2)c2cnc3c(c2)C(C)(C)c2cc(C=C4C(=O)c5ccccc5C4=O)sc2-3)cc1
• InChI: InChI=1S/C42H40N2O2S.3C36H28N2O2S/c1-40(2,3)25-13-17-27(18-14-25)44(28-19-15-26(16-20-28)41(4,5)6)29-21-34-36(43-24-29)39-35(42(34,7)8)23-30(47-39)22-33-37(45)31-11-9-10-12-32(31)38(33)46;1-21-9-13-23(14-10-21)38(24-15-11-22(2)12-16-24)25-17-30-32(37-20-25)35-31(36(30,3)4)19-26(41-35)18-29-33(39)27-7-5-6-8-28(27)34(29)40;1-21-9-13-23(14-10-21)38(24-15-11-22(2)12-16-24)32-19-30-29(20-37-32)35-31(36(30,3)4)18-25(41-35)17-28-33(39)26-7-5-6-8-27(26)34(28)40;1-21-9-13-23(14-10-21)38(24-15-11-22(2)12-16-24)31-18-17-28-34-30(36(3,4)35(28)37-31)20-25(41-34)19-29-32(39)26-7-5-6-8-27(26)33(29)40/h9-24H,1-8H3;3*5-20H,1-4H3
• InChIKey: GOWMJHANWGIEFI-UHFFFAOYSA-N
• XLogP: 37.97
• TPSA: 201.08 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 16
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2294.96
LogP ≤ 5	37.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,7-dimethyl-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]indene-1,3-dione;2-[[7,7-dimethyl-10-(4-methyl-N-(4-methylphenyl)anilino)-3-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]indene-1,3-dione;2-[[7,7-dimethyl-10-(4-methyl-N-(4-methylphenyl)anilino)-3-thia-11-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]methylidene]indene-1,3-dione;2-[[7,7-dimethyl-10-(4-methyl-N-(4-methylphenyl)anilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]indene-1,3-dione?

The IUPAC name of 2-[[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,7-dimethyl-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]indene-1,3-dione;2-[[7,7-dimethyl-10-(4-methyl-N-(4-methylphenyl)anilino)-3-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]indene-1,3-dione;2-[[7,7-dimethyl-10-(4-methyl-N-(4-methylphenyl)anilino)-3-thia-11-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]methylidene]indene-1,3-dione;2-[[7,7-dimethyl-10-(4-methyl-N-(4-methylphenyl)anilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]indene-1,3-dione (CID 158321263) is 2-[[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,7-dimethyl-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]indene-1,3-dione;2-[[7,7-dimethyl-10-(4-methyl-N-(4-methylphenyl)anilino)-3-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]indene-1,3-dione;2-[[7,7-dimethyl-10-(4-methyl-N-(4-methylphenyl)anilino)-3-thia-11-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]methylidene]indene-1,3-dione;2-[[7,7-dimethyl-10-(4-methyl-N-(4-methylphenyl)anilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]indene-1,3-dione.

What is the SMILES notation for 2-[[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,7-dimethyl-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]indene-1,3-dione;2-[[7,7-dimethyl-10-(4-methyl-N-(4-methylphenyl)anilino)-3-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]indene-1,3-dione;2-[[7,7-dimethyl-10-(4-methyl-N-(4-methylphenyl)anilino)-3-thia-11-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]methylidene]indene-1,3-dione;2-[[7,7-dimethyl-10-(4-methyl-N-(4-methylphenyl)anilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]indene-1,3-dione?

The canonical SMILES for 2-[[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,7-dimethyl-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]indene-1,3-dione;2-[[7,7-dimethyl-10-(4-methyl-N-(4-methylphenyl)anilino)-3-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]indene-1,3-dione;2-[[7,7-dimethyl-10-(4-methyl-N-(4-methylphenyl)anilino)-3-thia-11-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]methylidene]indene-1,3-dione;2-[[7,7-dimethyl-10-(4-methyl-N-(4-methylphenyl)anilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]indene-1,3-dione is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cnc3c(c2)C(C)(C)c2cc(C=C4C(=O)c5ccccc5C4=O)sc2-3)cc1.Cc1ccc(N(c2ccc(C)cc2)c2cc3c(cn2)-c2sc(C=C4C(=O)c5ccccc5C4=O)cc2C3(C)C)cc1.Cc1ccc(N(c2ccc(C)cc2)c2ccc3c(n2)C(C)(C)c2cc(C=C4C(=O)c5ccccc5C4=O)sc2-3)cc1.Cc1ccc(N(c2ccc(C)cc2)c2cnc3c(c2)C(C)(C)c2cc(C=C4C(=O)c5ccccc5C4=O)sc2-3)cc1.

What is the InChIKey of 2-[[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,7-dimethyl-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]indene-1,3-dione;2-[[7,7-dimethyl-10-(4-methyl-N-(4-methylphenyl)anilino)-3-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]indene-1,3-dione;2-[[7,7-dimethyl-10-(4-methyl-N-(4-methylphenyl)anilino)-3-thia-11-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]methylidene]indene-1,3-dione;2-[[7,7-dimethyl-10-(4-methyl-N-(4-methylphenyl)anilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]indene-1,3-dione?

The InChIKey is GOWMJHANWGIEFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40N2O2S.3C36H28N2O2S/c1-40(2,3)25-13-17-27(18-14-25)44(28-19-15-26(16-20-28)41(4,5)6)29-21-34-36(43-24-29)39-35(42(34,7)8)23-30(47-39)22-33-37(45)31-11-9-10-12-32(31)38(33)46;1-21-9-13-23(14-10-21)38(24-15-11-22(2)12-16-24)25-17-30-32(37-20-25)35-31(36(30,3)4)19-26(41-35)18-29-33(39)27-7-5-6-8-28(27)34(29)40;1-21-9-13-23(14-10-21)38(24-15-11-22(2)12-16-24)32-19-30-29(20-37-32)35-31(36(30,3)4)18-25(41-35)17-28-33(39)26-7-5-6-8-27(26)34(28)40;1-21-9-13-23(14-10-21)38(24-15-11-22(2)12-16-24)31-18-17-28-34-30(36(3,4)35(28)37-31)20-25(41-34)19-29-32(39)26-7-5-6-8-27(26)33(29)40/h9-24H,1-8H3;3*5-20H,1-4H3.

What are the key properties of 2-[[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,7-dimethyl-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]indene-1,3-dione;2-[[7,7-dimethyl-10-(4-methyl-N-(4-methylphenyl)anilino)-3-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]indene-1,3-dione;2-[[7,7-dimethyl-10-(4-methyl-N-(4-methylphenyl)anilino)-3-thia-11-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]methylidene]indene-1,3-dione;2-[[7,7-dimethyl-10-(4-methyl-N-(4-methylphenyl)anilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]indene-1,3-dione?

2-[[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,7-dimethyl-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]indene-1,3-dione;2-[[7,7-dimethyl-10-(4-methyl-N-(4-methylphenyl)anilino)-3-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]indene-1,3-dione;2-[[7,7-dimethyl-10-(4-methyl-N-(4-methylphenyl)anilino)-3-thia-11-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]methylidene]indene-1,3-dione;2-[[7,7-dimethyl-10-(4-methyl-N-(4-methylphenyl)anilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]indene-1,3-dione has a molecular weight of 2294.96 g/mol, XLogP of 37.97, 16 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,7-dimethyl-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]indene-1,3-dione;2-[[7,7-dimethyl-10-(4-methyl-N-(4-methylphenyl)anilino)-3-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]indene-1,3-dione;2-[[7,7-dimethyl-10-(4-methyl-N-(4-methylphenyl)anilino)-3-thia-11-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]methylidene]indene-1,3-dione;2-[[7,7-dimethyl-10-(4-methyl-N-(4-methylphenyl)anilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]indene-1,3-dione is sourced from PubChem (CID 158321263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).