2-[[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,7-dimethyl-3-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-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-11-azatricyclo[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-12-azatricyclo[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-(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]cyclopenta[b]naphthalene-1,3-dione

C178H156N8O8S4 — CID 160732394

About 2-[[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,7-dimethyl-3-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-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-11-azatricyclo[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-12-azatricyclo[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-(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]cyclopenta[b]naphthalene-1,3-dione

2-[[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,7-dimethyl-3-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-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-11-azatricyclo[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-12-azatricyclo[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-(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]cyclopenta[b]naphthalene-1,3-dione (PubChem CID 160732394) has the molecular formula C178H156N8O8S4 and a molecular weight of 2663.52 g/mol. Its IUPAC name is 2-[[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,7-dimethyl-3-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-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-11-azatricyclo[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-12-azatricyclo[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-(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]cyclopenta[b]naphthalene-1,3-dione.

Molecular Properties

• Compound Name: 2-[[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,7-dimethyl-3-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-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-11-azatricyclo[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-12-azatricyclo[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-(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]cyclopenta[b]naphthalene-1,3-dione
• PubChem CID: 160732394
• Molecular Formula: C178H156N8O8S4
• Molecular Weight: 2663.52 g/mol
• Exact Mass: 2661.09
• IUPAC Name: 2-[[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,7-dimethyl-3-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-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-11-azatricyclo[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-12-azatricyclo[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-(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]cyclopenta[b]naphthalene-1,3-dione
• SMILES: CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c(cn2)-c2sc(C=C4C(=O)c5cc6ccccc6cc5C4=O)cc2C3(C)C)cc1.CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(n2)C(C)(C)c2cc(C=C4C(=O)c5cc6ccccc6cc5C4=O)sc2-3)cc1.CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cnc3c(c2)C(C)(C)c2cc(C=C4C(=O)c5cc6ccccc6cc5C4=O)sc2-3)cc1.Cc1ccc(N(c2ccc(C)cc2)c2ccc3c(n2)C(C)(C)c2cc(C=C4C(=O)c5cc6ccccc6cc5C4=O)sc2-3)cc1
• InChI: InChI=1S/3C46H42N2O2S.C40H30N2O2S/c1-44(2,3)29-13-17-31(18-14-29)48(32-19-15-30(16-20-32)45(4,5)6)33-23-38-40(47-26-33)43-39(46(38,7)8)25-34(51-43)24-37-41(49)35-21-27-11-9-10-12-28(27)22-36(35)42(37)50;1-44(2,3)29-13-17-31(18-14-29)48(32-19-15-30(16-20-32)45(4,5)6)40-25-38-37(26-47-40)43-39(46(38,7)8)24-33(51-43)23-36-41(49)34-21-27-11-9-10-12-28(27)22-35(34)42(36)50;1-44(2,3)29-13-17-31(18-14-29)48(32-19-15-30(16-20-32)45(4,5)6)39-22-21-34-42-38(46(7,8)43(34)47-39)26-33(51-42)25-37-40(49)35-23-27-11-9-10-12-28(27)24-36(35)41(37)50;1-23-9-13-27(14-10-23)42(28-15-11-24(2)12-16-28)35-18-17-30-38-34(40(3,4)39(30)41-35)22-29(45-38)21-33-36(43)31-19-25-7-5-6-8-26(25)20-32(31)37(33)44/h3*9-26H,1-8H3;5-22H,1-4H3
• InChIKey: RUNAHTHASIKXRD-UHFFFAOYSA-N
• XLogP: 46.54
• TPSA: 201.08 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 16
• Heavy Atoms: 198
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2663.52
LogP ≤ 5	46.54
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-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-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-11-azatricyclo[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-12-azatricyclo[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-(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]cyclopenta[b]naphthalene-1,3-dione?

The IUPAC name of 2-[[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,7-dimethyl-3-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-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-11-azatricyclo[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-12-azatricyclo[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-(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]cyclopenta[b]naphthalene-1,3-dione (CID 160732394) is 2-[[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,7-dimethyl-3-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-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-11-azatricyclo[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-12-azatricyclo[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-(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]cyclopenta[b]naphthalene-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-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-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-11-azatricyclo[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-12-azatricyclo[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-(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]cyclopenta[b]naphthalene-1,3-dione?

The canonical SMILES for 2-[[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,7-dimethyl-3-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-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-11-azatricyclo[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-12-azatricyclo[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-(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]cyclopenta[b]naphthalene-1,3-dione is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c(cn2)-c2sc(C=C4C(=O)c5cc6ccccc6cc5C4=O)cc2C3(C)C)cc1.CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(n2)C(C)(C)c2cc(C=C4C(=O)c5cc6ccccc6cc5C4=O)sc2-3)cc1.CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cnc3c(c2)C(C)(C)c2cc(C=C4C(=O)c5cc6ccccc6cc5C4=O)sc2-3)cc1.Cc1ccc(N(c2ccc(C)cc2)c2ccc3c(n2)C(C)(C)c2cc(C=C4C(=O)c5cc6ccccc6cc5C4=O)sc2-3)cc1.

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

The InChIKey is RUNAHTHASIKXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/3C46H42N2O2S.C40H30N2O2S/c1-44(2,3)29-13-17-31(18-14-29)48(32-19-15-30(16-20-32)45(4,5)6)33-23-38-40(47-26-33)43-39(46(38,7)8)25-34(51-43)24-37-41(49)35-21-27-11-9-10-12-28(27)22-36(35)42(37)50;1-44(2,3)29-13-17-31(18-14-29)48(32-19-15-30(16-20-32)45(4,5)6)40-25-38-37(26-47-40)43-39(46(38,7)8)24-33(51-43)23-36-41(49)34-21-27-11-9-10-12-28(27)22-35(34)42(36)50;1-44(2,3)29-13-17-31(18-14-29)48(32-19-15-30(16-20-32)45(4,5)6)39-22-21-34-42-38(46(7,8)43(34)47-39)26-33(51-42)25-37-40(49)35-23-27-11-9-10-12-28(27)24-36(35)41(37)50;1-23-9-13-27(14-10-23)42(28-15-11-24(2)12-16-28)35-18-17-30-38-34(40(3,4)39(30)41-35)22-29(45-38)21-33-36(43)31-19-25-7-5-6-8-26(25)20-32(31)37(33)44/h3*9-26H,1-8H3;5-22H,1-4H3.

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

2-[[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,7-dimethyl-3-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-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-11-azatricyclo[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-12-azatricyclo[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-(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]cyclopenta[b]naphthalene-1,3-dione has a molecular weight of 2663.52 g/mol, XLogP of 46.54, 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-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-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-11-azatricyclo[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-12-azatricyclo[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-(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]cyclopenta[b]naphthalene-1,3-dione is sourced from PubChem (CID 160732394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).