2-[[5-[8-(3,5-ditert-butylphenyl)-4-methyl-5,8-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]thieno[3,2-b]thiophen-2-yl]methylidene]indene-1,3-dione;2-[[4-methyl-8-(3,4,5-trimethylphenyl)-6,8-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[(8-naphthalen-1-yl-3,8-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione;(2E)-2-[[5-[8-(4-propan-2-ylphenyl)-3,5,8-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl]thieno[3,2-b]thiophen-2-yl]methylidene]-5-(trifluoromethyl)indene-1,3-dione

C164H112F3N9O8S4 — CID 159994873

About 2-[[5-[8-(3,5-ditert-butylphenyl)-4-methyl-5,8-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]thieno[3,2-b]thiophen-2-yl]methylidene]indene-1,3-dione;2-[[4-methyl-8-(3,4,5-trimethylphenyl)-6,8-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[(8-naphthalen-1-yl-3,8-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione;(2E)-2-[[5-[8-(4-propan-2-ylphenyl)-3,5,8-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl]thieno[3,2-b]thiophen-2-yl]methylidene]-5-(trifluoromethyl)indene-1,3-dione

2-[[5-[8-(3,5-ditert-butylphenyl)-4-methyl-5,8-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]thieno[3,2-b]thiophen-2-yl]methylidene]indene-1,3-dione;2-[[4-methyl-8-(3,4,5-trimethylphenyl)-6,8-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[(8-naphthalen-1-yl-3,8-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione;(2E)-2-[[5-[8-(4-propan-2-ylphenyl)-3,5,8-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl]thieno[3,2-b]thiophen-2-yl]methylidene]-5-(trifluoromethyl)indene-1,3-dione (PubChem CID 159994873) has the molecular formula C164H112F3N9O8S4 and a molecular weight of 2522.02 g/mol. Its IUPAC name is 2-[[5-[8-(3,5-ditert-butylphenyl)-4-methyl-5,8-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]thieno[3,2-b]thiophen-2-yl]methylidene]indene-1,3-dione;2-[[4-methyl-8-(3,4,5-trimethylphenyl)-6,8-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[(8-naphthalen-1-yl-3,8-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione;(2E)-2-[[5-[8-(4-propan-2-ylphenyl)-3,5,8-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl]thieno[3,2-b]thiophen-2-yl]methylidene]-5-(trifluoromethyl)indene-1,3-dione.

Molecular Properties

• Compound Name: 2-[[5-[8-(3,5-ditert-butylphenyl)-4-methyl-5,8-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]thieno[3,2-b]thiophen-2-yl]methylidene]indene-1,3-dione;2-[[4-methyl-8-(3,4,5-trimethylphenyl)-6,8-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[(8-naphthalen-1-yl-3,8-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione;(2E)-2-[[5-[8-(4-propan-2-ylphenyl)-3,5,8-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl]thieno[3,2-b]thiophen-2-yl]methylidene]-5-(trifluoromethyl)indene-1,3-dione
• PubChem CID: 159994873
• Molecular Formula: C164H112F3N9O8S4
• Molecular Weight: 2522.02 g/mol
• Exact Mass: 2519.75
• IUPAC Name: 2-[[5-[8-(3,5-ditert-butylphenyl)-4-methyl-5,8-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]thieno[3,2-b]thiophen-2-yl]methylidene]indene-1,3-dione;2-[[4-methyl-8-(3,4,5-trimethylphenyl)-6,8-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[(8-naphthalen-1-yl-3,8-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione;(2E)-2-[[5-[8-(4-propan-2-ylphenyl)-3,5,8-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl]thieno[3,2-b]thiophen-2-yl]methylidene]-5-(trifluoromethyl)indene-1,3-dione
• SMILES: CC(C)c1ccc(N2c3cncnc3-c3cccc4c(-c5cc6sc(/C=C7\C(=O)c8ccc(C(F)(F)F)cc8C7=O)cc6s5)ccc2c34)cc1.Cc1cc2c(cn1)N(c1cc(C(C)(C)C)cc(C(C)(C)C)c1)c1ccc(-c3cc4sc(C=C5C(=O)c6ccccc6C5=O)cc4s3)c3cccc-2c13.Cc1cnc2c(c1)-c1cccc3c(C=C4C(=O)c5cc6ccccc6cc5C4=O)ccc(c13)N2c1cc(C)c(C)c(C)c1.O=C1C(=Cc2ccc3c4c(cccc24)-c2ncccc2N3c2cccc3ccccc23)C(=O)c2cc3ccccc3cc21
• InChI: InChI=1S/C46H38N2O2S2.C40H24F3N3O2S2.C39H22N2O2.C39H28N2O2/c1-25-17-35-32-14-10-13-31-30(39-23-41-40(52-39)22-29(51-41)21-36-43(49)33-11-8-9-12-34(33)44(36)50)15-16-37(42(31)32)48(38(35)24-47-25)28-19-26(45(2,3)4)18-27(20-28)46(5,6)7;1-20(2)21-6-9-23(10-7-21)46-31-13-12-25(26-4-3-5-28(36(26)31)37-32(46)18-44-19-45-37)33-17-35-34(50-33)16-24(49-35)15-30-38(47)27-11-8-22(40(41,42)43)14-29(27)39(30)48;42-38-30-20-24-9-1-2-10-25(24)21-31(30)39(43)32(38)22-26-17-18-34-36-28(26)13-6-14-29(36)37-35(16-7-19-40-37)41(34)33-15-5-11-23-8-3-4-12-27(23)33;1-21-14-33-30-11-7-10-29-27(19-34-37(42)31-17-25-8-5-6-9-26(25)18-32(31)38(34)43)12-13-35(36(29)30)41(39(33)40-20-21)28-15-22(2)24(4)23(3)16-28/h8-24H,1-7H3;3-20H,1-2H3;1-22H;5-20H,1-4H3/b;30-15+
• InChIKey: OHKJNVMOTZEJCT-XIPRIMBFSA-N
• XLogP: 43.61
• TPSA: 213.97 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 11
• Heavy Atoms: 188
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2522.02
LogP ≤ 5	43.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

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-[[5-[8-(3,5-ditert-butylphenyl)-4-methyl-5,8-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]thieno[3,2-b]thiophen-2-yl]methylidene]indene-1,3-dione;2-[[4-methyl-8-(3,4,5-trimethylphenyl)-6,8-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[(8-naphthalen-1-yl-3,8-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione;(2E)-2-[[5-[8-(4-propan-2-ylphenyl)-3,5,8-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl]thieno[3,2-b]thiophen-2-yl]methylidene]-5-(trifluoromethyl)indene-1,3-dione?

The IUPAC name of 2-[[5-[8-(3,5-ditert-butylphenyl)-4-methyl-5,8-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]thieno[3,2-b]thiophen-2-yl]methylidene]indene-1,3-dione;2-[[4-methyl-8-(3,4,5-trimethylphenyl)-6,8-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[(8-naphthalen-1-yl-3,8-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione;(2E)-2-[[5-[8-(4-propan-2-ylphenyl)-3,5,8-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl]thieno[3,2-b]thiophen-2-yl]methylidene]-5-(trifluoromethyl)indene-1,3-dione (CID 159994873) is 2-[[5-[8-(3,5-ditert-butylphenyl)-4-methyl-5,8-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]thieno[3,2-b]thiophen-2-yl]methylidene]indene-1,3-dione;2-[[4-methyl-8-(3,4,5-trimethylphenyl)-6,8-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[(8-naphthalen-1-yl-3,8-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione;(2E)-2-[[5-[8-(4-propan-2-ylphenyl)-3,5,8-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl]thieno[3,2-b]thiophen-2-yl]methylidene]-5-(trifluoromethyl)indene-1,3-dione.

What is the SMILES notation for 2-[[5-[8-(3,5-ditert-butylphenyl)-4-methyl-5,8-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]thieno[3,2-b]thiophen-2-yl]methylidene]indene-1,3-dione;2-[[4-methyl-8-(3,4,5-trimethylphenyl)-6,8-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[(8-naphthalen-1-yl-3,8-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione;(2E)-2-[[5-[8-(4-propan-2-ylphenyl)-3,5,8-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl]thieno[3,2-b]thiophen-2-yl]methylidene]-5-(trifluoromethyl)indene-1,3-dione?

The canonical SMILES for 2-[[5-[8-(3,5-ditert-butylphenyl)-4-methyl-5,8-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]thieno[3,2-b]thiophen-2-yl]methylidene]indene-1,3-dione;2-[[4-methyl-8-(3,4,5-trimethylphenyl)-6,8-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[(8-naphthalen-1-yl-3,8-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione;(2E)-2-[[5-[8-(4-propan-2-ylphenyl)-3,5,8-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl]thieno[3,2-b]thiophen-2-yl]methylidene]-5-(trifluoromethyl)indene-1,3-dione is CC(C)c1ccc(N2c3cncnc3-c3cccc4c(-c5cc6sc(/C=C7\C(=O)c8ccc(C(F)(F)F)cc8C7=O)cc6s5)ccc2c34)cc1.Cc1cc2c(cn1)N(c1cc(C(C)(C)C)cc(C(C)(C)C)c1)c1ccc(-c3cc4sc(C=C5C(=O)c6ccccc6C5=O)cc4s3)c3cccc-2c13.Cc1cnc2c(c1)-c1cccc3c(C=C4C(=O)c5cc6ccccc6cc5C4=O)ccc(c13)N2c1cc(C)c(C)c(C)c1.O=C1C(=Cc2ccc3c4c(cccc24)-c2ncccc2N3c2cccc3ccccc23)C(=O)c2cc3ccccc3cc21.

What is the InChIKey of 2-[[5-[8-(3,5-ditert-butylphenyl)-4-methyl-5,8-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]thieno[3,2-b]thiophen-2-yl]methylidene]indene-1,3-dione;2-[[4-methyl-8-(3,4,5-trimethylphenyl)-6,8-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[(8-naphthalen-1-yl-3,8-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione;(2E)-2-[[5-[8-(4-propan-2-ylphenyl)-3,5,8-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl]thieno[3,2-b]thiophen-2-yl]methylidene]-5-(trifluoromethyl)indene-1,3-dione?

The InChIKey is OHKJNVMOTZEJCT-XIPRIMBFSA-N. The full InChI is InChI=1S/C46H38N2O2S2.C40H24F3N3O2S2.C39H22N2O2.C39H28N2O2/c1-25-17-35-32-14-10-13-31-30(39-23-41-40(52-39)22-29(51-41)21-36-43(49)33-11-8-9-12-34(33)44(36)50)15-16-37(42(31)32)48(38(35)24-47-25)28-19-26(45(2,3)4)18-27(20-28)46(5,6)7;1-20(2)21-6-9-23(10-7-21)46-31-13-12-25(26-4-3-5-28(36(26)31)37-32(46)18-44-19-45-37)33-17-35-34(50-33)16-24(49-35)15-30-38(47)27-11-8-22(40(41,42)43)14-29(27)39(30)48;42-38-30-20-24-9-1-2-10-25(24)21-31(30)39(43)32(38)22-26-17-18-34-36-28(26)13-6-14-29(36)37-35(16-7-19-40-37)41(34)33-15-5-11-23-8-3-4-12-27(23)33;1-21-14-33-30-11-7-10-29-27(19-34-37(42)31-17-25-8-5-6-9-26(25)18-32(31)38(34)43)12-13-35(36(29)30)41(39(33)40-20-21)28-15-22(2)24(4)23(3)16-28/h8-24H,1-7H3;3-20H,1-2H3;1-22H;5-20H,1-4H3/b;30-15+;;.

What are the key properties of 2-[[5-[8-(3,5-ditert-butylphenyl)-4-methyl-5,8-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]thieno[3,2-b]thiophen-2-yl]methylidene]indene-1,3-dione;2-[[4-methyl-8-(3,4,5-trimethylphenyl)-6,8-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[(8-naphthalen-1-yl-3,8-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione;(2E)-2-[[5-[8-(4-propan-2-ylphenyl)-3,5,8-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl]thieno[3,2-b]thiophen-2-yl]methylidene]-5-(trifluoromethyl)indene-1,3-dione?

2-[[5-[8-(3,5-ditert-butylphenyl)-4-methyl-5,8-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]thieno[3,2-b]thiophen-2-yl]methylidene]indene-1,3-dione;2-[[4-methyl-8-(3,4,5-trimethylphenyl)-6,8-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[(8-naphthalen-1-yl-3,8-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione;(2E)-2-[[5-[8-(4-propan-2-ylphenyl)-3,5,8-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl]thieno[3,2-b]thiophen-2-yl]methylidene]-5-(trifluoromethyl)indene-1,3-dione has a molecular weight of 2522.02 g/mol, XLogP of 43.61, 11 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[8-(3,5-ditert-butylphenyl)-4-methyl-5,8-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]thieno[3,2-b]thiophen-2-yl]methylidene]indene-1,3-dione;2-[[4-methyl-8-(3,4,5-trimethylphenyl)-6,8-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[(8-naphthalen-1-yl-3,8-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione;(2E)-2-[[5-[8-(4-propan-2-ylphenyl)-3,5,8-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl]thieno[3,2-b]thiophen-2-yl]methylidene]-5-(trifluoromethyl)indene-1,3-dione is sourced from PubChem (CID 159994873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).