(7Z)-19-(4-chlorophenyl)-18-cyclohexyl-10-methyl-11,11-dioxo-11λ6-thia-1,4,10-triazatricyclo[12.5.2.017,20]henicosa-7,14(21),15,17(20),18-pentaene-3,13-dione;19-(4-chlorophenyl)-18-cyclohexyl-10-methyl-11,11-dioxo-11λ6-thia-1,4,10-triazatricyclo[12.5.2.017,20]henicosa-14(21),15,17(20),18-tetraene-3,13-dione;18-cyclohexyl-10-methyl-11,11-dioxo-19-phenyl-11λ6-thia-1,4,10-triazatricyclo[12.5.2.017,20]henicosa-14(21),15,17(20),18-tetraene-3,13-dione

C90H107Cl2N9O12S3 — CID 160701917

About (7Z)-19-(4-chlorophenyl)-18-cyclohexyl-10-methyl-11,11-dioxo-11λ6-thia-1,4,10-triazatricyclo[12.5.2.017,20]henicosa-7,14(21),15,17(20),18-pentaene-3,13-dione;19-(4-chlorophenyl)-18-cyclohexyl-10-methyl-11,11-dioxo-11λ6-thia-1,4,10-triazatricyclo[12.5.2.017,20]henicosa-14(21),15,17(20),18-tetraene-3,13-dione;18-cyclohexyl-10-methyl-11,11-dioxo-19-phenyl-11λ6-thia-1,4,10-triazatricyclo[12.5.2.017,20]henicosa-14(21),15,17(20),18-tetraene-3,13-dione

(7Z)-19-(4-chlorophenyl)-18-cyclohexyl-10-methyl-11,11-dioxo-11λ6-thia-1,4,10-triazatricyclo[12.5.2.017,20]henicosa-7,14(21),15,17(20),18-pentaene-3,13-dione;19-(4-chlorophenyl)-18-cyclohexyl-10-methyl-11,11-dioxo-11λ6-thia-1,4,10-triazatricyclo[12.5.2.017,20]henicosa-14(21),15,17(20),18-tetraene-3,13-dione;18-cyclohexyl-10-methyl-11,11-dioxo-19-phenyl-11λ6-thia-1,4,10-triazatricyclo[12.5.2.017,20]henicosa-14(21),15,17(20),18-tetraene-3,13-dione (PubChem CID 160701917) has the molecular formula C90H107Cl2N9O12S3 and a molecular weight of 1674.00 g/mol. Its IUPAC name is (7Z)-19-(4-chlorophenyl)-18-cyclohexyl-10-methyl-11,11-dioxo-11λ6-thia-1,4,10-triazatricyclo[12.5.2.017,20]henicosa-7,14(21),15,17(20),18-pentaene-3,13-dione;19-(4-chlorophenyl)-18-cyclohexyl-10-methyl-11,11-dioxo-11λ6-thia-1,4,10-triazatricyclo[12.5.2.017,20]henicosa-14(21),15,17(20),18-tetraene-3,13-dione;18-cyclohexyl-10-methyl-11,11-dioxo-19-phenyl-11λ6-thia-1,4,10-triazatricyclo[12.5.2.017,20]henicosa-14(21),15,17(20),18-tetraene-3,13-dione.

Molecular Properties

• Compound Name: (7Z)-19-(4-chlorophenyl)-18-cyclohexyl-10-methyl-11,11-dioxo-11λ6-thia-1,4,10-triazatricyclo[12.5.2.017,20]henicosa-7,14(21),15,17(20),18-pentaene-3,13-dione;19-(4-chlorophenyl)-18-cyclohexyl-10-methyl-11,11-dioxo-11λ6-thia-1,4,10-triazatricyclo[12.5.2.017,20]henicosa-14(21),15,17(20),18-tetraene-3,13-dione;18-cyclohexyl-10-methyl-11,11-dioxo-19-phenyl-11λ6-thia-1,4,10-triazatricyclo[12.5.2.017,20]henicosa-14(21),15,17(20),18-tetraene-3,13-dione
• PubChem CID: 160701917
• Molecular Formula: C90H107Cl2N9O12S3
• Molecular Weight: 1674.00 g/mol
• Exact Mass: 1671.66
• IUPAC Name: (7Z)-19-(4-chlorophenyl)-18-cyclohexyl-10-methyl-11,11-dioxo-11λ6-thia-1,4,10-triazatricyclo[12.5.2.017,20]henicosa-7,14(21),15,17(20),18-pentaene-3,13-dione;19-(4-chlorophenyl)-18-cyclohexyl-10-methyl-11,11-dioxo-11λ6-thia-1,4,10-triazatricyclo[12.5.2.017,20]henicosa-14(21),15,17(20),18-tetraene-3,13-dione;18-cyclohexyl-10-methyl-11,11-dioxo-19-phenyl-11λ6-thia-1,4,10-triazatricyclo[12.5.2.017,20]henicosa-14(21),15,17(20),18-tetraene-3,13-dione
• SMILES: CN1C/C=C\CCNC(=O)Cn2c(-c3ccc(Cl)cc3)c(C3CCCCC3)c3ccc(cc32)C(=O)CS1(=O)=O.CN1CCCCCNC(=O)Cn2c(-c3ccc(Cl)cc3)c(C3CCCCC3)c3ccc(cc32)C(=O)CS1(=O)=O.CN1CCCCCNC(=O)Cn2c(-c3ccccc3)c(C3CCCCC3)c3ccc(cc32)C(=O)CS1(=O)=O
• InChI: InChI=1S/C30H36ClN3O4S.C30H34ClN3O4S.C30H37N3O4S/c2*1-33-17-7-3-6-16-32-28(36)19-34-26-18-23(27(35)20-39(33,37)38)12-15-25(26)29(21-8-4-2-5-9-21)30(34)22-10-13-24(31)14-11-22;1-32-18-10-4-9-17-31-28(35)20-33-26-19-24(27(34)21-38(32,36)37)15-16-25(26)29(22-11-5-2-6-12-22)30(33)23-13-7-3-8-14-23/h10-15,18,21H,2-9,16-17,19-20H2,1H3,(H,32,36);3,7,10-15,18,21H,2,4-6,8-9,16-17,19-20H2,1H3,(H,32,36);3,7-8,13-16,19,22H,2,4-6,9-12,17-18,20-21H2,1H3,(H,31,35)/b;7-3-
• InChIKey: RQSONVGZXNYZKH-XSXGVBCLSA-N
• XLogP: 16.38
• TPSA: 265.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1674.00
LogP ≤ 5	16.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7Z)-19-(4-chlorophenyl)-18-cyclohexyl-10-methyl-11,11-dioxo-11λ6-thia-1,4,10-triazatricyclo[12.5.2.017,20]henicosa-7,14(21),15,17(20),18-pentaene-3,13-dione;19-(4-chlorophenyl)-18-cyclohexyl-10-methyl-11,11-dioxo-11λ6-thia-1,4,10-triazatricyclo[12.5.2.017,20]henicosa-14(21),15,17(20),18-tetraene-3,13-dione;18-cyclohexyl-10-methyl-11,11-dioxo-19-phenyl-11λ6-thia-1,4,10-triazatricyclo[12.5.2.017,20]henicosa-14(21),15,17(20),18-tetraene-3,13-dione?

The IUPAC name of (7Z)-19-(4-chlorophenyl)-18-cyclohexyl-10-methyl-11,11-dioxo-11λ6-thia-1,4,10-triazatricyclo[12.5.2.017,20]henicosa-7,14(21),15,17(20),18-pentaene-3,13-dione;19-(4-chlorophenyl)-18-cyclohexyl-10-methyl-11,11-dioxo-11λ6-thia-1,4,10-triazatricyclo[12.5.2.017,20]henicosa-14(21),15,17(20),18-tetraene-3,13-dione;18-cyclohexyl-10-methyl-11,11-dioxo-19-phenyl-11λ6-thia-1,4,10-triazatricyclo[12.5.2.017,20]henicosa-14(21),15,17(20),18-tetraene-3,13-dione (CID 160701917) is (7Z)-19-(4-chlorophenyl)-18-cyclohexyl-10-methyl-11,11-dioxo-11λ6-thia-1,4,10-triazatricyclo[12.5.2.017,20]henicosa-7,14(21),15,17(20),18-pentaene-3,13-dione;19-(4-chlorophenyl)-18-cyclohexyl-10-methyl-11,11-dioxo-11λ6-thia-1,4,10-triazatricyclo[12.5.2.017,20]henicosa-14(21),15,17(20),18-tetraene-3,13-dione;18-cyclohexyl-10-methyl-11,11-dioxo-19-phenyl-11λ6-thia-1,4,10-triazatricyclo[12.5.2.017,20]henicosa-14(21),15,17(20),18-tetraene-3,13-dione.

What is the SMILES notation for (7Z)-19-(4-chlorophenyl)-18-cyclohexyl-10-methyl-11,11-dioxo-11λ6-thia-1,4,10-triazatricyclo[12.5.2.017,20]henicosa-7,14(21),15,17(20),18-pentaene-3,13-dione;19-(4-chlorophenyl)-18-cyclohexyl-10-methyl-11,11-dioxo-11λ6-thia-1,4,10-triazatricyclo[12.5.2.017,20]henicosa-14(21),15,17(20),18-tetraene-3,13-dione;18-cyclohexyl-10-methyl-11,11-dioxo-19-phenyl-11λ6-thia-1,4,10-triazatricyclo[12.5.2.017,20]henicosa-14(21),15,17(20),18-tetraene-3,13-dione?

The canonical SMILES for (7Z)-19-(4-chlorophenyl)-18-cyclohexyl-10-methyl-11,11-dioxo-11λ6-thia-1,4,10-triazatricyclo[12.5.2.017,20]henicosa-7,14(21),15,17(20),18-pentaene-3,13-dione;19-(4-chlorophenyl)-18-cyclohexyl-10-methyl-11,11-dioxo-11λ6-thia-1,4,10-triazatricyclo[12.5.2.017,20]henicosa-14(21),15,17(20),18-tetraene-3,13-dione;18-cyclohexyl-10-methyl-11,11-dioxo-19-phenyl-11λ6-thia-1,4,10-triazatricyclo[12.5.2.017,20]henicosa-14(21),15,17(20),18-tetraene-3,13-dione is CN1C/C=C\CCNC(=O)Cn2c(-c3ccc(Cl)cc3)c(C3CCCCC3)c3ccc(cc32)C(=O)CS1(=O)=O.CN1CCCCCNC(=O)Cn2c(-c3ccc(Cl)cc3)c(C3CCCCC3)c3ccc(cc32)C(=O)CS1(=O)=O.CN1CCCCCNC(=O)Cn2c(-c3ccccc3)c(C3CCCCC3)c3ccc(cc32)C(=O)CS1(=O)=O.

What is the InChIKey of (7Z)-19-(4-chlorophenyl)-18-cyclohexyl-10-methyl-11,11-dioxo-11λ6-thia-1,4,10-triazatricyclo[12.5.2.017,20]henicosa-7,14(21),15,17(20),18-pentaene-3,13-dione;19-(4-chlorophenyl)-18-cyclohexyl-10-methyl-11,11-dioxo-11λ6-thia-1,4,10-triazatricyclo[12.5.2.017,20]henicosa-14(21),15,17(20),18-tetraene-3,13-dione;18-cyclohexyl-10-methyl-11,11-dioxo-19-phenyl-11λ6-thia-1,4,10-triazatricyclo[12.5.2.017,20]henicosa-14(21),15,17(20),18-tetraene-3,13-dione?

The InChIKey is RQSONVGZXNYZKH-XSXGVBCLSA-N. The full InChI is InChI=1S/C30H36ClN3O4S.C30H34ClN3O4S.C30H37N3O4S/c2*1-33-17-7-3-6-16-32-28(36)19-34-26-18-23(27(35)20-39(33,37)38)12-15-25(26)29(21-8-4-2-5-9-21)30(34)22-10-13-24(31)14-11-22;1-32-18-10-4-9-17-31-28(35)20-33-26-19-24(27(34)21-38(32,36)37)15-16-25(26)29(22-11-5-2-6-12-22)30(33)23-13-7-3-8-14-23/h10-15,18,21H,2-9,16-17,19-20H2,1H3,(H,32,36);3,7,10-15,18,21H,2,4-6,8-9,16-17,19-20H2,1H3,(H,32,36);3,7-8,13-16,19,22H,2,4-6,9-12,17-18,20-21H2,1H3,(H,31,35)/b;7-3-;.

What are the key properties of (7Z)-19-(4-chlorophenyl)-18-cyclohexyl-10-methyl-11,11-dioxo-11λ6-thia-1,4,10-triazatricyclo[12.5.2.017,20]henicosa-7,14(21),15,17(20),18-pentaene-3,13-dione;19-(4-chlorophenyl)-18-cyclohexyl-10-methyl-11,11-dioxo-11λ6-thia-1,4,10-triazatricyclo[12.5.2.017,20]henicosa-14(21),15,17(20),18-tetraene-3,13-dione;18-cyclohexyl-10-methyl-11,11-dioxo-19-phenyl-11λ6-thia-1,4,10-triazatricyclo[12.5.2.017,20]henicosa-14(21),15,17(20),18-tetraene-3,13-dione?

(7Z)-19-(4-chlorophenyl)-18-cyclohexyl-10-methyl-11,11-dioxo-11λ6-thia-1,4,10-triazatricyclo[12.5.2.017,20]henicosa-7,14(21),15,17(20),18-pentaene-3,13-dione;19-(4-chlorophenyl)-18-cyclohexyl-10-methyl-11,11-dioxo-11λ6-thia-1,4,10-triazatricyclo[12.5.2.017,20]henicosa-14(21),15,17(20),18-tetraene-3,13-dione;18-cyclohexyl-10-methyl-11,11-dioxo-19-phenyl-11λ6-thia-1,4,10-triazatricyclo[12.5.2.017,20]henicosa-14(21),15,17(20),18-tetraene-3,13-dione has a molecular weight of 1674.00 g/mol, XLogP of 16.38, 6 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (7Z)-19-(4-chlorophenyl)-18-cyclohexyl-10-methyl-11,11-dioxo-11λ6-thia-1,4,10-triazatricyclo[12.5.2.017,20]henicosa-7,14(21),15,17(20),18-pentaene-3,13-dione;19-(4-chlorophenyl)-18-cyclohexyl-10-methyl-11,11-dioxo-11λ6-thia-1,4,10-triazatricyclo[12.5.2.017,20]henicosa-14(21),15,17(20),18-tetraene-3,13-dione;18-cyclohexyl-10-methyl-11,11-dioxo-19-phenyl-11λ6-thia-1,4,10-triazatricyclo[12.5.2.017,20]henicosa-14(21),15,17(20),18-tetraene-3,13-dione is sourced from PubChem (CID 160701917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).