5-anilino-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-triene-7-thione;5-anilino-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-triene-7-thione;5-anilino-8,11,12-trimethyl-4-[(1-methylpyrrolidin-3-yl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-triene-7-thione;5-(4-hydroxyanilino)-8-methyl-4-[(6-methyl-3-pyridinyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-triene-7-thione

C99H110F4N26OS4 — CID 160966010

About 5-anilino-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-triene-7-thione;5-anilino-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-triene-7-thione;5-anilino-8,11,12-trimethyl-4-[(1-methylpyrrolidin-3-yl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-triene-7-thione;5-(4-hydroxyanilino)-8-methyl-4-[(6-methyl-3-pyridinyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-triene-7-thione

5-anilino-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-triene-7-thione;5-anilino-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-triene-7-thione;5-anilino-8,11,12-trimethyl-4-[(1-methylpyrrolidin-3-yl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-triene-7-thione;5-(4-hydroxyanilino)-8-methyl-4-[(6-methyl-3-pyridinyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-triene-7-thione (PubChem CID 160966010) has the molecular formula C99H110F4N26OS4 and a molecular weight of 1884.41 g/mol. Its IUPAC name is 5-anilino-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-triene-7-thione;5-anilino-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-triene-7-thione;5-anilino-8,11,12-trimethyl-4-[(1-methylpyrrolidin-3-yl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-triene-7-thione;5-(4-hydroxyanilino)-8-methyl-4-[(6-methyl-3-pyridinyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-triene-7-thione.

Molecular Properties

• Compound Name: 5-anilino-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-triene-7-thione;5-anilino-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-triene-7-thione;5-anilino-8,11,12-trimethyl-4-[(1-methylpyrrolidin-3-yl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-triene-7-thione;5-(4-hydroxyanilino)-8-methyl-4-[(6-methyl-3-pyridinyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-triene-7-thione
• PubChem CID: 160966010
• Molecular Formula: C99H110F4N26OS4
• Molecular Weight: 1884.41 g/mol
• Exact Mass: 1882.82
• IUPAC Name: 5-anilino-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-triene-7-thione;5-anilino-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-triene-7-thione;5-anilino-8,11,12-trimethyl-4-[(1-methylpyrrolidin-3-yl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-triene-7-thione;5-(4-hydroxyanilino)-8-methyl-4-[(6-methyl-3-pyridinyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-triene-7-thione
• SMILES: CC1N=C2N(C)C(=S)c3c(nn(CC4CCN(C)C4)c3Nc3ccccc3)N2C1C.CN1C(=S)c2c(nn(Cc3ccc(C(C)(F)F)cc3)c2Nc2ccccc2)N2C1=NC1CCCCC12.CN1C(=S)c2c(nn(Cc3ccc(C(C)(F)F)cc3)c2Nc2ccccc2)N2CC(C)(C)N=C12.Cc1ccc(Cn2nc3c(c2Nc2ccc(O)cc2)C(=S)N(C)C2=NC4CCCCC4N23)cn1
• InChI: InChI=1S/C27H28F2N6S.C25H26F2N6S.C25H27N7OS.C22H29N7S/c1-27(28,29)18-14-12-17(13-15-18)16-34-23(30-19-8-4-3-5-9-19)22-24(32-34)35-21-11-7-6-10-20(21)31-26(35)33(2)25(22)36;1-24(2)15-32-21-19(22(34)31(4)23(32)29-24)20(28-18-8-6-5-7-9-18)33(30-21)14-16-10-12-17(13-11-16)25(3,26)27;1-15-7-8-16(13-26-15)14-31-22(27-17-9-11-18(33)12-10-17)21-23(29-31)32-20-6-4-3-5-19(20)28-25(32)30(2)24(21)34;1-14-15(2)29-20-18(21(30)27(4)22(29)23-14)19(24-17-8-6-5-7-9-17)28(25-20)13-16-10-11-26(3)12-16/h3-5,8-9,12-15,20-21,30H,6-7,10-11,16H2,1-2H3;5-13,28H,14-15H2,1-4H3;7-13,19-20,27,33H,3-6,14H2,1-2H3;5-9,14-16,24H,10-13H2,1-4H3
• InChIKey: SXQBLHMUVGEVGD-UHFFFAOYSA-N
• XLogP: 18.60
• TPSA: 231.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 27
• Rotatable Bonds: 18
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1884.41
LogP ≤ 5	18.60
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-anilino-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-triene-7-thione;5-anilino-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-triene-7-thione;5-anilino-8,11,12-trimethyl-4-[(1-methylpyrrolidin-3-yl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-triene-7-thione;5-(4-hydroxyanilino)-8-methyl-4-[(6-methyl-3-pyridinyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-triene-7-thione?

The IUPAC name of 5-anilino-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-triene-7-thione;5-anilino-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-triene-7-thione;5-anilino-8,11,12-trimethyl-4-[(1-methylpyrrolidin-3-yl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-triene-7-thione;5-(4-hydroxyanilino)-8-methyl-4-[(6-methyl-3-pyridinyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-triene-7-thione (CID 160966010) is 5-anilino-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-triene-7-thione;5-anilino-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-triene-7-thione;5-anilino-8,11,12-trimethyl-4-[(1-methylpyrrolidin-3-yl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-triene-7-thione;5-(4-hydroxyanilino)-8-methyl-4-[(6-methyl-3-pyridinyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-triene-7-thione.

What is the SMILES notation for 5-anilino-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-triene-7-thione;5-anilino-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-triene-7-thione;5-anilino-8,11,12-trimethyl-4-[(1-methylpyrrolidin-3-yl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-triene-7-thione;5-(4-hydroxyanilino)-8-methyl-4-[(6-methyl-3-pyridinyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-triene-7-thione?

The canonical SMILES for 5-anilino-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-triene-7-thione;5-anilino-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-triene-7-thione;5-anilino-8,11,12-trimethyl-4-[(1-methylpyrrolidin-3-yl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-triene-7-thione;5-(4-hydroxyanilino)-8-methyl-4-[(6-methyl-3-pyridinyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-triene-7-thione is CC1N=C2N(C)C(=S)c3c(nn(CC4CCN(C)C4)c3Nc3ccccc3)N2C1C.CN1C(=S)c2c(nn(Cc3ccc(C(C)(F)F)cc3)c2Nc2ccccc2)N2C1=NC1CCCCC12.CN1C(=S)c2c(nn(Cc3ccc(C(C)(F)F)cc3)c2Nc2ccccc2)N2CC(C)(C)N=C12.Cc1ccc(Cn2nc3c(c2Nc2ccc(O)cc2)C(=S)N(C)C2=NC4CCCCC4N23)cn1.

What is the InChIKey of 5-anilino-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-triene-7-thione;5-anilino-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-triene-7-thione;5-anilino-8,11,12-trimethyl-4-[(1-methylpyrrolidin-3-yl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-triene-7-thione;5-(4-hydroxyanilino)-8-methyl-4-[(6-methyl-3-pyridinyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-triene-7-thione?

The InChIKey is SXQBLHMUVGEVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N6S.C25H26F2N6S.C25H27N7OS.C22H29N7S/c1-27(28,29)18-14-12-17(13-15-18)16-34-23(30-19-8-4-3-5-9-19)22-24(32-34)35-21-11-7-6-10-20(21)31-26(35)33(2)25(22)36;1-24(2)15-32-21-19(22(34)31(4)23(32)29-24)20(28-18-8-6-5-7-9-18)33(30-21)14-16-10-12-17(13-11-16)25(3,26)27;1-15-7-8-16(13-26-15)14-31-22(27-17-9-11-18(33)12-10-17)21-23(29-31)32-20-6-4-3-5-19(20)28-25(32)30(2)24(21)34;1-14-15(2)29-20-18(21(30)27(4)22(29)23-14)19(24-17-8-6-5-7-9-17)28(25-20)13-16-10-11-26(3)12-16/h3-5,8-9,12-15,20-21,30H,6-7,10-11,16H2,1-2H3;5-13,28H,14-15H2,1-4H3;7-13,19-20,27,33H,3-6,14H2,1-2H3;5-9,14-16,24H,10-13H2,1-4H3.

What are the key properties of 5-anilino-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-triene-7-thione;5-anilino-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-triene-7-thione;5-anilino-8,11,12-trimethyl-4-[(1-methylpyrrolidin-3-yl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-triene-7-thione;5-(4-hydroxyanilino)-8-methyl-4-[(6-methyl-3-pyridinyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-triene-7-thione?

5-anilino-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-triene-7-thione;5-anilino-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-triene-7-thione;5-anilino-8,11,12-trimethyl-4-[(1-methylpyrrolidin-3-yl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-triene-7-thione;5-(4-hydroxyanilino)-8-methyl-4-[(6-methyl-3-pyridinyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-triene-7-thione has a molecular weight of 1884.41 g/mol, XLogP of 18.60, 18 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 5-anilino-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-triene-7-thione;5-anilino-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-triene-7-thione;5-anilino-8,11,12-trimethyl-4-[(1-methylpyrrolidin-3-yl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-triene-7-thione;5-(4-hydroxyanilino)-8-methyl-4-[(6-methyl-3-pyridinyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-triene-7-thione is sourced from PubChem (CID 160966010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).