tris(4-[(6-chloro-3-pyridinyl)methyl]-5-(4-methoxyphenyl)sulfinyl-8-methyl-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one);8-ethyl-12,12-dimethyl-4-[(4-methylphenyl)methyl]-5-pyridin-4-ylsulfanyl-1,3,4,8,10-pentazatricyclo[7.4.0.02,6]trideca-2,5,9-trien-7-one;8,11,12-trimethyl-4-[(1-methylpyrrolidin-3-yl)methyl]-5-phenylsulfanyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one

C122H131Cl3N30O11S5 — CID 159305938

About tris(4-[(6-chloro-3-pyridinyl)methyl]-5-(4-methoxyphenyl)sulfinyl-8-methyl-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one);8-ethyl-12,12-dimethyl-4-[(4-methylphenyl)methyl]-5-pyridin-4-ylsulfanyl-1,3,4,8,10-pentazatricyclo[7.4.0.02,6]trideca-2,5,9-trien-7-one;8,11,12-trimethyl-4-[(1-methylpyrrolidin-3-yl)methyl]-5-phenylsulfanyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one

tris(4-[(6-chloro-3-pyridinyl)methyl]-5-(4-methoxyphenyl)sulfinyl-8-methyl-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one);8-ethyl-12,12-dimethyl-4-[(4-methylphenyl)methyl]-5-pyridin-4-ylsulfanyl-1,3,4,8,10-pentazatricyclo[7.4.0.02,6]trideca-2,5,9-trien-7-one;8,11,12-trimethyl-4-[(1-methylpyrrolidin-3-yl)methyl]-5-phenylsulfanyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one (PubChem CID 159305938) has the molecular formula C122H131Cl3N30O11S5 and a molecular weight of 2460.28 g/mol. Its IUPAC name is tris(4-[(6-chloro-3-pyridinyl)methyl]-5-(4-methoxyphenyl)sulfinyl-8-methyl-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one);8-ethyl-12,12-dimethyl-4-[(4-methylphenyl)methyl]-5-pyridin-4-ylsulfanyl-1,3,4,8,10-pentazatricyclo[7.4.0.02,6]trideca-2,5,9-trien-7-one;8,11,12-trimethyl-4-[(1-methylpyrrolidin-3-yl)methyl]-5-phenylsulfanyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one.

Molecular Properties

• Compound Name: tris(4-[(6-chloro-3-pyridinyl)methyl]-5-(4-methoxyphenyl)sulfinyl-8-methyl-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one);8-ethyl-12,12-dimethyl-4-[(4-methylphenyl)methyl]-5-pyridin-4-ylsulfanyl-1,3,4,8,10-pentazatricyclo[7.4.0.02,6]trideca-2,5,9-trien-7-one;8,11,12-trimethyl-4-[(1-methylpyrrolidin-3-yl)methyl]-5-phenylsulfanyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one
• PubChem CID: 159305938
• Molecular Formula: C122H131Cl3N30O11S5
• Molecular Weight: 2460.28 g/mol
• Exact Mass: 2456.83
• IUPAC Name: tris(4-[(6-chloro-3-pyridinyl)methyl]-5-(4-methoxyphenyl)sulfinyl-8-methyl-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one);8-ethyl-12,12-dimethyl-4-[(4-methylphenyl)methyl]-5-pyridin-4-ylsulfanyl-1,3,4,8,10-pentazatricyclo[7.4.0.02,6]trideca-2,5,9-trien-7-one;8,11,12-trimethyl-4-[(1-methylpyrrolidin-3-yl)methyl]-5-phenylsulfanyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one
• SMILES: CC1N=C2N(C)C(=O)c3c(nn(CC4CCN(C)C4)c3Sc3ccccc3)N2C1C.CCN1C(=O)c2c(nn(Cc3ccc(C)cc3)c2Sc2ccncc2)N2CC(C)(C)CN=C12.COc1ccc(S(=O)c2c3c(nn2Cc2ccc(Cl)nc2)N2C(=NC4CCCCC42)N(C)C3=O)cc1.COc1ccc(S(=O)c2c3c(nn2Cc2ccc(Cl)nc2)N2C(=NC4CCCCC42)N(C)C3=O)cc1.COc1ccc(S(=O)c2c3c(nn2Cc2ccc(Cl)nc2)N2C(=NC4CCCCC42)N(C)C3=O)cc1
• InChI: InChI=1S/3C25H25ClN6O3S.C25H28N6OS.C22H28N6OS/c3*1-30-23(33)21-22(32-19-6-4-3-5-18(19)28-25(30)32)29-31(14-15-7-12-20(26)27-13-15)24(21)36(34)17-10-8-16(35-2)9-11-17;1-5-29-22(32)20-21(30-16-25(3,4)15-27-24(29)30)28-31(14-18-8-6-17(2)7-9-18)23(20)33-19-10-12-26-13-11-19;1-14-15(2)28-19-18(20(29)26(4)22(28)23-14)21(30-17-8-6-5-7-9-17)27(24-19)13-16-10-11-25(3)12-16/h3*7-13,18-19H,3-6,14H2,1-2H3;6-13H,5,14-16H2,1-4H3;5-9,14-16H,10-13H2,1-4H3
• InChIKey: LBXMWUKDBZAQJR-UHFFFAOYSA-N
• XLogP: 18.67
• TPSA: 402.35 Ų
• H-Bond Acceptors: 38
• Rotatable Bonds: 24
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2460.28
LogP ≤ 5	18.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tris(4-[(6-chloro-3-pyridinyl)methyl]-5-(4-methoxyphenyl)sulfinyl-8-methyl-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one);8-ethyl-12,12-dimethyl-4-[(4-methylphenyl)methyl]-5-pyridin-4-ylsulfanyl-1,3,4,8,10-pentazatricyclo[7.4.0.02,6]trideca-2,5,9-trien-7-one;8,11,12-trimethyl-4-[(1-methylpyrrolidin-3-yl)methyl]-5-phenylsulfanyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one?

The IUPAC name of tris(4-[(6-chloro-3-pyridinyl)methyl]-5-(4-methoxyphenyl)sulfinyl-8-methyl-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one);8-ethyl-12,12-dimethyl-4-[(4-methylphenyl)methyl]-5-pyridin-4-ylsulfanyl-1,3,4,8,10-pentazatricyclo[7.4.0.02,6]trideca-2,5,9-trien-7-one;8,11,12-trimethyl-4-[(1-methylpyrrolidin-3-yl)methyl]-5-phenylsulfanyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one (CID 159305938) is tris(4-[(6-chloro-3-pyridinyl)methyl]-5-(4-methoxyphenyl)sulfinyl-8-methyl-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one);8-ethyl-12,12-dimethyl-4-[(4-methylphenyl)methyl]-5-pyridin-4-ylsulfanyl-1,3,4,8,10-pentazatricyclo[7.4.0.02,6]trideca-2,5,9-trien-7-one;8,11,12-trimethyl-4-[(1-methylpyrrolidin-3-yl)methyl]-5-phenylsulfanyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one.

What is the SMILES notation for tris(4-[(6-chloro-3-pyridinyl)methyl]-5-(4-methoxyphenyl)sulfinyl-8-methyl-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one);8-ethyl-12,12-dimethyl-4-[(4-methylphenyl)methyl]-5-pyridin-4-ylsulfanyl-1,3,4,8,10-pentazatricyclo[7.4.0.02,6]trideca-2,5,9-trien-7-one;8,11,12-trimethyl-4-[(1-methylpyrrolidin-3-yl)methyl]-5-phenylsulfanyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one?

The canonical SMILES for tris(4-[(6-chloro-3-pyridinyl)methyl]-5-(4-methoxyphenyl)sulfinyl-8-methyl-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one);8-ethyl-12,12-dimethyl-4-[(4-methylphenyl)methyl]-5-pyridin-4-ylsulfanyl-1,3,4,8,10-pentazatricyclo[7.4.0.02,6]trideca-2,5,9-trien-7-one;8,11,12-trimethyl-4-[(1-methylpyrrolidin-3-yl)methyl]-5-phenylsulfanyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one is CC1N=C2N(C)C(=O)c3c(nn(CC4CCN(C)C4)c3Sc3ccccc3)N2C1C.CCN1C(=O)c2c(nn(Cc3ccc(C)cc3)c2Sc2ccncc2)N2CC(C)(C)CN=C12.COc1ccc(S(=O)c2c3c(nn2Cc2ccc(Cl)nc2)N2C(=NC4CCCCC42)N(C)C3=O)cc1.COc1ccc(S(=O)c2c3c(nn2Cc2ccc(Cl)nc2)N2C(=NC4CCCCC42)N(C)C3=O)cc1.COc1ccc(S(=O)c2c3c(nn2Cc2ccc(Cl)nc2)N2C(=NC4CCCCC42)N(C)C3=O)cc1.

What is the InChIKey of tris(4-[(6-chloro-3-pyridinyl)methyl]-5-(4-methoxyphenyl)sulfinyl-8-methyl-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one);8-ethyl-12,12-dimethyl-4-[(4-methylphenyl)methyl]-5-pyridin-4-ylsulfanyl-1,3,4,8,10-pentazatricyclo[7.4.0.02,6]trideca-2,5,9-trien-7-one;8,11,12-trimethyl-4-[(1-methylpyrrolidin-3-yl)methyl]-5-phenylsulfanyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one?

The InChIKey is LBXMWUKDBZAQJR-UHFFFAOYSA-N. The full InChI is InChI=1S/3C25H25ClN6O3S.C25H28N6OS.C22H28N6OS/c3*1-30-23(33)21-22(32-19-6-4-3-5-18(19)28-25(30)32)29-31(14-15-7-12-20(26)27-13-15)24(21)36(34)17-10-8-16(35-2)9-11-17;1-5-29-22(32)20-21(30-16-25(3,4)15-27-24(29)30)28-31(14-18-8-6-17(2)7-9-18)23(20)33-19-10-12-26-13-11-19;1-14-15(2)28-19-18(20(29)26(4)22(28)23-14)21(30-17-8-6-5-7-9-17)27(24-19)13-16-10-11-25(3)12-16/h3*7-13,18-19H,3-6,14H2,1-2H3;6-13H,5,14-16H2,1-4H3;5-9,14-16H,10-13H2,1-4H3.

What are the key properties of tris(4-[(6-chloro-3-pyridinyl)methyl]-5-(4-methoxyphenyl)sulfinyl-8-methyl-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one);8-ethyl-12,12-dimethyl-4-[(4-methylphenyl)methyl]-5-pyridin-4-ylsulfanyl-1,3,4,8,10-pentazatricyclo[7.4.0.02,6]trideca-2,5,9-trien-7-one;8,11,12-trimethyl-4-[(1-methylpyrrolidin-3-yl)methyl]-5-phenylsulfanyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one?

tris(4-[(6-chloro-3-pyridinyl)methyl]-5-(4-methoxyphenyl)sulfinyl-8-methyl-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one);8-ethyl-12,12-dimethyl-4-[(4-methylphenyl)methyl]-5-pyridin-4-ylsulfanyl-1,3,4,8,10-pentazatricyclo[7.4.0.02,6]trideca-2,5,9-trien-7-one;8,11,12-trimethyl-4-[(1-methylpyrrolidin-3-yl)methyl]-5-phenylsulfanyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one has a molecular weight of 2460.28 g/mol, XLogP of 18.67, 24 rotatable bonds, 0 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for tris(4-[(6-chloro-3-pyridinyl)methyl]-5-(4-methoxyphenyl)sulfinyl-8-methyl-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one);8-ethyl-12,12-dimethyl-4-[(4-methylphenyl)methyl]-5-pyridin-4-ylsulfanyl-1,3,4,8,10-pentazatricyclo[7.4.0.02,6]trideca-2,5,9-trien-7-one;8,11,12-trimethyl-4-[(1-methylpyrrolidin-3-yl)methyl]-5-phenylsulfanyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one is sourced from PubChem (CID 159305938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).