5-(benzenesulfinyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11,11-trimethyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-(benzenesulfonyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3,8,11,11-tetramethyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-triene-7-thione;5-(benzenesulfonyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11,11-trimethyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11-dimethyl-5-phenylsulfanyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3,8,11,11-tetramethyl-7-methylimino-N-phenyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-5-amine

C132H136F10N22O8S5 — CID 157254125

About 5-(benzenesulfinyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11,11-trimethyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-(benzenesulfonyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3,8,11,11-tetramethyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-triene-7-thione;5-(benzenesulfonyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11,11-trimethyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11-dimethyl-5-phenylsulfanyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3,8,11,11-tetramethyl-7-methylimino-N-phenyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-5-amine

5-(benzenesulfinyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11,11-trimethyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-(benzenesulfonyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3,8,11,11-tetramethyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-triene-7-thione;5-(benzenesulfonyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11,11-trimethyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11-dimethyl-5-phenylsulfanyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3,8,11,11-tetramethyl-7-methylimino-N-phenyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-5-amine (PubChem CID 157254125) has the molecular formula C132H136F10N22O8S5 and a molecular weight of 2509.00 g/mol. Its IUPAC name is 5-(benzenesulfinyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11,11-trimethyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-(benzenesulfonyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3,8,11,11-tetramethyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-triene-7-thione;5-(benzenesulfonyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11,11-trimethyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11-dimethyl-5-phenylsulfanyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3,8,11,11-tetramethyl-7-methylimino-N-phenyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-5-amine.

Molecular Properties

• Compound Name: 5-(benzenesulfinyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11,11-trimethyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-(benzenesulfonyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3,8,11,11-tetramethyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-triene-7-thione;5-(benzenesulfonyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11,11-trimethyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11-dimethyl-5-phenylsulfanyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3,8,11,11-tetramethyl-7-methylimino-N-phenyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-5-amine
• PubChem CID: 157254125
• Molecular Formula: C132H136F10N22O8S5
• Molecular Weight: 2509.00 g/mol
• Exact Mass: 2506.94
• IUPAC Name: 5-(benzenesulfinyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11,11-trimethyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-(benzenesulfonyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3,8,11,11-tetramethyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-triene-7-thione;5-(benzenesulfonyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11,11-trimethyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11-dimethyl-5-phenylsulfanyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3,8,11,11-tetramethyl-7-methylimino-N-phenyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-5-amine
• SMILES: C/N=C1/c2c(c(C)n(Cc3ccc(C(C)(F)F)cc3)c2Nc2ccccc2)N2CC(C)(C)N=C2N1C.CC1CN2C(=N1)N(C)C(=O)c1c2cn(Cc2ccc(C(C)(F)F)cc2)c1Sc1ccccc1.CN1C(=O)c2c(cn(Cc3ccc(C(C)(F)F)cc3)c2S(=O)(=O)c2ccccc2)N2CC(C)(C)N=C12.CN1C(=O)c2c(cn(Cc3ccc(C(C)(F)F)cc3)c2S(=O)c2ccccc2)N2CC(C)(C)N=C12.Cc1c2c(c(S(=O)(=O)c3ccccc3)n1Cc1ccc(C(C)(F)F)cc1)C(=S)N(C)C1=NC(C)(C)CN12
• InChI: InChI=1S/C28H32F2N6.C27H28F2N4O2S2.C26H26F2N4O3S.C26H26F2N4O2S.C25H24F2N4OS/c1-18-23-22(24(31-5)34(6)26-33-27(2,3)17-36(23)26)25(32-21-10-8-7-9-11-21)35(18)16-19-12-14-20(15-13-19)28(4,29)30;1-17-22-21(23(36)31(5)25-30-26(2,3)16-33(22)25)24(37(34,35)20-9-7-6-8-10-20)32(17)15-18-11-13-19(14-12-18)27(4,28)29;1-25(2)16-32-20-15-31(14-17-10-12-18(13-11-17)26(3,27)28)23(21(20)22(33)30(4)24(32)29-25)36(34,35)19-8-6-5-7-9-19;1-25(2)16-32-20-15-31(14-17-10-12-18(13-11-17)26(3,27)28)23(35(34)19-8-6-5-7-9-19)21(20)22(33)30(4)24(32)29-25;1-16-13-31-20-15-30(14-17-9-11-18(12-10-17)25(2,26)27)23(33-19-7-5-4-6-8-19)21(20)22(32)29(3)24(31)28-16/h7-15,32H,16-17H2,1-6H3;6-14H,15-16H2,1-5H3;5-13,15H,14,16H2,1-4H3;5-13,15H,14,16H2,1-4H3;4-12,15-16H,13-14H2,1-3H3/b31-24-
• InChIKey: AWRLNBWUCLIFHO-IQWTZOQOSA-N
• XLogP: 26.17
• TPSA: 279.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 27
• Rotatable Bonds: 25
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2509.00
LogP ≤ 5	26.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfinyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11,11-trimethyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-(benzenesulfonyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3,8,11,11-tetramethyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-triene-7-thione;5-(benzenesulfonyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11,11-trimethyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11-dimethyl-5-phenylsulfanyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3,8,11,11-tetramethyl-7-methylimino-N-phenyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-5-amine?

The IUPAC name of 5-(benzenesulfinyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11,11-trimethyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-(benzenesulfonyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3,8,11,11-tetramethyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-triene-7-thione;5-(benzenesulfonyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11,11-trimethyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11-dimethyl-5-phenylsulfanyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3,8,11,11-tetramethyl-7-methylimino-N-phenyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-5-amine (CID 157254125) is 5-(benzenesulfinyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11,11-trimethyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-(benzenesulfonyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3,8,11,11-tetramethyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-triene-7-thione;5-(benzenesulfonyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11,11-trimethyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11-dimethyl-5-phenylsulfanyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3,8,11,11-tetramethyl-7-methylimino-N-phenyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-5-amine.

What is the SMILES notation for 5-(benzenesulfinyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11,11-trimethyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-(benzenesulfonyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3,8,11,11-tetramethyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-triene-7-thione;5-(benzenesulfonyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11,11-trimethyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11-dimethyl-5-phenylsulfanyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3,8,11,11-tetramethyl-7-methylimino-N-phenyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-5-amine?

The canonical SMILES for 5-(benzenesulfinyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11,11-trimethyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-(benzenesulfonyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3,8,11,11-tetramethyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-triene-7-thione;5-(benzenesulfonyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11,11-trimethyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11-dimethyl-5-phenylsulfanyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3,8,11,11-tetramethyl-7-methylimino-N-phenyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-5-amine is C/N=C1/c2c(c(C)n(Cc3ccc(C(C)(F)F)cc3)c2Nc2ccccc2)N2CC(C)(C)N=C2N1C.CC1CN2C(=N1)N(C)C(=O)c1c2cn(Cc2ccc(C(C)(F)F)cc2)c1Sc1ccccc1.CN1C(=O)c2c(cn(Cc3ccc(C(C)(F)F)cc3)c2S(=O)(=O)c2ccccc2)N2CC(C)(C)N=C12.CN1C(=O)c2c(cn(Cc3ccc(C(C)(F)F)cc3)c2S(=O)c2ccccc2)N2CC(C)(C)N=C12.Cc1c2c(c(S(=O)(=O)c3ccccc3)n1Cc1ccc(C(C)(F)F)cc1)C(=S)N(C)C1=NC(C)(C)CN12.

What is the InChIKey of 5-(benzenesulfinyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11,11-trimethyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-(benzenesulfonyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3,8,11,11-tetramethyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-triene-7-thione;5-(benzenesulfonyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11,11-trimethyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11-dimethyl-5-phenylsulfanyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3,8,11,11-tetramethyl-7-methylimino-N-phenyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-5-amine?

The InChIKey is AWRLNBWUCLIFHO-IQWTZOQOSA-N. The full InChI is InChI=1S/C28H32F2N6.C27H28F2N4O2S2.C26H26F2N4O3S.C26H26F2N4O2S.C25H24F2N4OS/c1-18-23-22(24(31-5)34(6)26-33-27(2,3)17-36(23)26)25(32-21-10-8-7-9-11-21)35(18)16-19-12-14-20(15-13-19)28(4,29)30;1-17-22-21(23(36)31(5)25-30-26(2,3)16-33(22)25)24(37(34,35)20-9-7-6-8-10-20)32(17)15-18-11-13-19(14-12-18)27(4,28)29;1-25(2)16-32-20-15-31(14-17-10-12-18(13-11-17)26(3,27)28)23(21(20)22(33)30(4)24(32)29-25)36(34,35)19-8-6-5-7-9-19;1-25(2)16-32-20-15-31(14-17-10-12-18(13-11-17)26(3,27)28)23(35(34)19-8-6-5-7-9-19)21(20)22(33)30(4)24(32)29-25;1-16-13-31-20-15-30(14-17-9-11-18(12-10-17)25(2,26)27)23(33-19-7-5-4-6-8-19)21(20)22(32)29(3)24(31)28-16/h7-15,32H,16-17H2,1-6H3;6-14H,15-16H2,1-5H3;5-13,15H,14,16H2,1-4H3;5-13,15H,14,16H2,1-4H3;4-12,15-16H,13-14H2,1-3H3/b31-24-;;;;.

What are the key properties of 5-(benzenesulfinyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11,11-trimethyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-(benzenesulfonyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3,8,11,11-tetramethyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-triene-7-thione;5-(benzenesulfonyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11,11-trimethyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11-dimethyl-5-phenylsulfanyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3,8,11,11-tetramethyl-7-methylimino-N-phenyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-5-amine?

5-(benzenesulfinyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11,11-trimethyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-(benzenesulfonyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3,8,11,11-tetramethyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-triene-7-thione;5-(benzenesulfonyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11,11-trimethyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11-dimethyl-5-phenylsulfanyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3,8,11,11-tetramethyl-7-methylimino-N-phenyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-5-amine has a molecular weight of 2509.00 g/mol, XLogP of 26.17, 25 rotatable bonds, 1 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(benzenesulfinyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11,11-trimethyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-(benzenesulfonyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3,8,11,11-tetramethyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-triene-7-thione;5-(benzenesulfonyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11,11-trimethyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11-dimethyl-5-phenylsulfanyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3,8,11,11-tetramethyl-7-methylimino-N-phenyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-5-amine is sourced from PubChem (CID 157254125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).