2-[[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,7-dimethyl-3-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,7-dimethyl-3-thia-9,12-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,7-dimethyl-3-thia-9,11,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[7,7-dimethyl-10-(N-phenylanilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]-5,6-difluoroindene-1,3-dione

C168H144F2N12O8S4 — CID 159768513

About 2-[[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,7-dimethyl-3-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,7-dimethyl-3-thia-9,12-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,7-dimethyl-3-thia-9,11,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[7,7-dimethyl-10-(N-phenylanilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]-5,6-difluoroindene-1,3-dione

2-[[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,7-dimethyl-3-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,7-dimethyl-3-thia-9,12-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,7-dimethyl-3-thia-9,11,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[7,7-dimethyl-10-(N-phenylanilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]-5,6-difluoroindene-1,3-dione (PubChem CID 159768513) has the molecular formula C168H144F2N12O8S4 and a molecular weight of 2625.34 g/mol. Its IUPAC name is 2-[[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,7-dimethyl-3-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,7-dimethyl-3-thia-9,12-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,7-dimethyl-3-thia-9,11,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[7,7-dimethyl-10-(N-phenylanilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]-5,6-difluoroindene-1,3-dione.

Molecular Properties

• Compound Name: 2-[[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,7-dimethyl-3-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,7-dimethyl-3-thia-9,12-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,7-dimethyl-3-thia-9,11,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[7,7-dimethyl-10-(N-phenylanilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]-5,6-difluoroindene-1,3-dione
• PubChem CID: 159768513
• Molecular Formula: C168H144F2N12O8S4
• Molecular Weight: 2625.34 g/mol
• Exact Mass: 2623.01
• IUPAC Name: 2-[[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,7-dimethyl-3-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,7-dimethyl-3-thia-9,12-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,7-dimethyl-3-thia-9,11,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[7,7-dimethyl-10-(N-phenylanilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]-5,6-difluoroindene-1,3-dione
• SMILES: CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cnc3c(n2)C(C)(C)c2cc(C=C4C(=O)c5cc6ccccc6cc5C4=O)sc2-3)cc1.CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ncc3c(n2)C(C)(C)c2cc(C=C4C(=O)c5cc6ccccc6cc5C4=O)sc2-3)cc1.CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2nnc3c(n2)C(C)(C)c2cc(C=C4C(=O)c5cc6ccccc6cc5C4=O)sc2-3)cc1.CC1(C)c2cc(N(c3ccccc3)c3ccccc3)cnc2-c2sc(C=C3C(=O)c4cc(F)c(F)cc4C3=O)cc21
• InChI: InChI=1S/2C45H41N3O2S.C44H40N4O2S.C34H22F2N2O2S/c1-43(2,3)28-13-17-30(18-14-28)48(31-19-15-29(16-20-31)44(4,5)6)42-46-25-36-40-37(45(7,8)41(36)47-42)24-32(51-40)23-35-38(49)33-21-26-11-9-10-12-27(26)22-34(33)39(35)50;1-43(2,3)28-13-17-30(18-14-28)48(31-19-15-29(16-20-31)44(4,5)6)37-25-46-38-41-36(45(7,8)42(38)47-37)24-32(51-41)23-35-39(49)33-21-26-11-9-10-12-27(26)22-34(33)40(35)50;1-42(2,3)27-13-17-29(18-14-27)48(30-19-15-28(16-20-30)43(4,5)6)41-45-40-36(46-47-41)39-35(44(40,7)8)24-31(51-39)23-34-37(49)32-21-25-11-9-10-12-26(25)22-33(32)38(34)50;1-34(2)26-13-21(38(19-9-5-3-6-10-19)20-11-7-4-8-12-20)18-37-30(26)33-27(34)15-22(41-33)14-25-31(39)23-16-28(35)29(36)17-24(23)32(25)40/h2*9-25H,1-8H3;9-24H,1-8H3;3-18H,1-2H3
• InChIKey: NFUVHJJORYUIKP-UHFFFAOYSA-N
• XLogP: 42.63
• TPSA: 252.64 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 16
• Heavy Atoms: 194
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2625.34
LogP ≤ 5	42.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

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-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,7-dimethyl-3-thia-9,12-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,7-dimethyl-3-thia-9,11,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[7,7-dimethyl-10-(N-phenylanilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]-5,6-difluoroindene-1,3-dione?

The IUPAC name of 2-[[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,7-dimethyl-3-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,7-dimethyl-3-thia-9,12-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,7-dimethyl-3-thia-9,11,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[7,7-dimethyl-10-(N-phenylanilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]-5,6-difluoroindene-1,3-dione (CID 159768513) is 2-[[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,7-dimethyl-3-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,7-dimethyl-3-thia-9,12-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,7-dimethyl-3-thia-9,11,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[7,7-dimethyl-10-(N-phenylanilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]-5,6-difluoroindene-1,3-dione.

What is the SMILES notation for 2-[[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,7-dimethyl-3-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,7-dimethyl-3-thia-9,12-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,7-dimethyl-3-thia-9,11,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[7,7-dimethyl-10-(N-phenylanilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]-5,6-difluoroindene-1,3-dione?

The canonical SMILES for 2-[[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,7-dimethyl-3-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,7-dimethyl-3-thia-9,12-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,7-dimethyl-3-thia-9,11,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[7,7-dimethyl-10-(N-phenylanilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]-5,6-difluoroindene-1,3-dione is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cnc3c(n2)C(C)(C)c2cc(C=C4C(=O)c5cc6ccccc6cc5C4=O)sc2-3)cc1.CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ncc3c(n2)C(C)(C)c2cc(C=C4C(=O)c5cc6ccccc6cc5C4=O)sc2-3)cc1.CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2nnc3c(n2)C(C)(C)c2cc(C=C4C(=O)c5cc6ccccc6cc5C4=O)sc2-3)cc1.CC1(C)c2cc(N(c3ccccc3)c3ccccc3)cnc2-c2sc(C=C3C(=O)c4cc(F)c(F)cc4C3=O)cc21.

What is the InChIKey of 2-[[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,7-dimethyl-3-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,7-dimethyl-3-thia-9,12-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,7-dimethyl-3-thia-9,11,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[7,7-dimethyl-10-(N-phenylanilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]-5,6-difluoroindene-1,3-dione?

The InChIKey is NFUVHJJORYUIKP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C45H41N3O2S.C44H40N4O2S.C34H22F2N2O2S/c1-43(2,3)28-13-17-30(18-14-28)48(31-19-15-29(16-20-31)44(4,5)6)42-46-25-36-40-37(45(7,8)41(36)47-42)24-32(51-40)23-35-38(49)33-21-26-11-9-10-12-27(26)22-34(33)39(35)50;1-43(2,3)28-13-17-30(18-14-28)48(31-19-15-29(16-20-31)44(4,5)6)37-25-46-38-41-36(45(7,8)42(38)47-37)24-32(51-41)23-35-39(49)33-21-26-11-9-10-12-27(26)22-34(33)40(35)50;1-42(2,3)27-13-17-29(18-14-27)48(30-19-15-28(16-20-30)43(4,5)6)41-45-40-36(46-47-41)39-35(44(40,7)8)24-31(51-39)23-34-37(49)32-21-25-11-9-10-12-26(25)22-33(32)38(34)50;1-34(2)26-13-21(38(19-9-5-3-6-10-19)20-11-7-4-8-12-20)18-37-30(26)33-27(34)15-22(41-33)14-25-31(39)23-16-28(35)29(36)17-24(23)32(25)40/h2*9-25H,1-8H3;9-24H,1-8H3;3-18H,1-2H3.

What are the key properties of 2-[[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,7-dimethyl-3-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,7-dimethyl-3-thia-9,12-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,7-dimethyl-3-thia-9,11,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[7,7-dimethyl-10-(N-phenylanilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]-5,6-difluoroindene-1,3-dione?

2-[[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,7-dimethyl-3-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,7-dimethyl-3-thia-9,12-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,7-dimethyl-3-thia-9,11,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[7,7-dimethyl-10-(N-phenylanilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]-5,6-difluoroindene-1,3-dione has a molecular weight of 2625.34 g/mol, XLogP of 42.63, 16 rotatable bonds, 0 hydrogen bond donors, and 24 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-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,7-dimethyl-3-thia-9,12-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,7-dimethyl-3-thia-9,11,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[7,7-dimethyl-10-(N-phenylanilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]-5,6-difluoroindene-1,3-dione is sourced from PubChem (CID 159768513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).