13-benzyl-10-(2-methoxyphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one;13-(3-fluorophenyl)-10-(2-methoxyphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one;10-(2-methoxyphenyl)-13-(2-methylphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one;10-(2-methoxyphenyl)-13-(4-methylphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one;bis(10-(2-methoxyphenyl)-13-phenyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one)

C159H131FN18O12S6 — CID 158250430

About 13-benzyl-10-(2-methoxyphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one;13-(3-fluorophenyl)-10-(2-methoxyphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one;10-(2-methoxyphenyl)-13-(2-methylphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one;10-(2-methoxyphenyl)-13-(4-methylphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one;bis(10-(2-methoxyphenyl)-13-phenyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one)

13-benzyl-10-(2-methoxyphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one;13-(3-fluorophenyl)-10-(2-methoxyphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one;10-(2-methoxyphenyl)-13-(2-methylphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one;10-(2-methoxyphenyl)-13-(4-methylphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one;bis(10-(2-methoxyphenyl)-13-phenyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one) (PubChem CID 158250430) has the molecular formula C159H131FN18O12S6 and a molecular weight of 2697.31 g/mol. Its IUPAC name is 13-benzyl-10-(2-methoxyphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one;13-(3-fluorophenyl)-10-(2-methoxyphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one;10-(2-methoxyphenyl)-13-(2-methylphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one;10-(2-methoxyphenyl)-13-(4-methylphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one;bis(10-(2-methoxyphenyl)-13-phenyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one).

Molecular Properties

• Compound Name: 13-benzyl-10-(2-methoxyphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one;13-(3-fluorophenyl)-10-(2-methoxyphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one;10-(2-methoxyphenyl)-13-(2-methylphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one;10-(2-methoxyphenyl)-13-(4-methylphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one;bis(10-(2-methoxyphenyl)-13-phenyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one)
• PubChem CID: 158250430
• Molecular Formula: C159H131FN18O12S6
• Molecular Weight: 2697.31 g/mol
• Exact Mass: 2694.85
• IUPAC Name: 13-benzyl-10-(2-methoxyphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one;13-(3-fluorophenyl)-10-(2-methoxyphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one;10-(2-methoxyphenyl)-13-(2-methylphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one;10-(2-methoxyphenyl)-13-(4-methylphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one;bis(10-(2-methoxyphenyl)-13-phenyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one)
• SMILES: COc1ccccc1C1c2[nH]c3ccccc3c2CC2C(=O)N(Cc3ccccc3)C(=S)N21.COc1ccccc1C1c2[nH]c3ccccc3c2CC2C(=O)N(c3ccc(C)cc3)C(=S)N21.COc1ccccc1C1c2[nH]c3ccccc3c2CC2C(=O)N(c3cccc(F)c3)C(=S)N21.COc1ccccc1C1c2[nH]c3ccccc3c2CC2C(=O)N(c3ccccc3)C(=S)N21.COc1ccccc1C1c2[nH]c3ccccc3c2CC2C(=O)N(c3ccccc3)C(=S)N21.COc1ccccc1C1c2[nH]c3ccccc3c2CC2C(=O)N(c3ccccc3C)C(=S)N21
• InChI: InChI=1S/3C27H23N3O2S.C26H20FN3O2S.2C26H21N3O2S/c1-16-9-3-7-13-21(16)30-26(31)22-15-19-17-10-4-6-12-20(17)28-24(19)25(29(22)27(30)33)18-11-5-8-14-23(18)32-2;1-16-11-13-17(14-12-16)29-26(31)22-15-20-18-7-3-5-9-21(18)28-24(20)25(30(22)27(29)33)19-8-4-6-10-23(19)32-2;1-32-23-14-8-6-12-19(23)25-24-20(18-11-5-7-13-21(18)28-24)15-22-26(31)29(27(33)30(22)25)16-17-9-3-2-4-10-17;1-32-22-12-5-3-10-18(22)24-23-19(17-9-2-4-11-20(17)28-23)14-21-25(31)29(26(33)30(21)24)16-8-6-7-15(27)13-16;2*1-31-22-14-8-6-12-18(22)24-23-19(17-11-5-7-13-20(17)27-23)15-21-25(30)28(26(32)29(21)24)16-9-3-2-4-10-16/h2*3-14,22,25,28H,15H2,1-2H3;2-14,22,25,28H,15-16H2,1H3;2-13,21,24,28H,14H2,1H3;2*2-14,21,24,27H,15H2,1H3
• InChIKey: GGQJYEVFPCNNLF-UHFFFAOYSA-N
• XLogP: 29.70
• TPSA: 291.42 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 19
• Heavy Atoms: 196
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2697.31
LogP ≤ 5	29.70
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 13-benzyl-10-(2-methoxyphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one;13-(3-fluorophenyl)-10-(2-methoxyphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one;10-(2-methoxyphenyl)-13-(2-methylphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one;10-(2-methoxyphenyl)-13-(4-methylphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one;bis(10-(2-methoxyphenyl)-13-phenyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one)?

The IUPAC name of 13-benzyl-10-(2-methoxyphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one;13-(3-fluorophenyl)-10-(2-methoxyphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one;10-(2-methoxyphenyl)-13-(2-methylphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one;10-(2-methoxyphenyl)-13-(4-methylphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one;bis(10-(2-methoxyphenyl)-13-phenyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one) (CID 158250430) is 13-benzyl-10-(2-methoxyphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one;13-(3-fluorophenyl)-10-(2-methoxyphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one;10-(2-methoxyphenyl)-13-(2-methylphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one;10-(2-methoxyphenyl)-13-(4-methylphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one;bis(10-(2-methoxyphenyl)-13-phenyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one).

What is the SMILES notation for 13-benzyl-10-(2-methoxyphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one;13-(3-fluorophenyl)-10-(2-methoxyphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one;10-(2-methoxyphenyl)-13-(2-methylphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one;10-(2-methoxyphenyl)-13-(4-methylphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one;bis(10-(2-methoxyphenyl)-13-phenyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one)?

The canonical SMILES for 13-benzyl-10-(2-methoxyphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one;13-(3-fluorophenyl)-10-(2-methoxyphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one;10-(2-methoxyphenyl)-13-(2-methylphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one;10-(2-methoxyphenyl)-13-(4-methylphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one;bis(10-(2-methoxyphenyl)-13-phenyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one) is COc1ccccc1C1c2[nH]c3ccccc3c2CC2C(=O)N(Cc3ccccc3)C(=S)N21.COc1ccccc1C1c2[nH]c3ccccc3c2CC2C(=O)N(c3ccc(C)cc3)C(=S)N21.COc1ccccc1C1c2[nH]c3ccccc3c2CC2C(=O)N(c3cccc(F)c3)C(=S)N21.COc1ccccc1C1c2[nH]c3ccccc3c2CC2C(=O)N(c3ccccc3)C(=S)N21.COc1ccccc1C1c2[nH]c3ccccc3c2CC2C(=O)N(c3ccccc3)C(=S)N21.COc1ccccc1C1c2[nH]c3ccccc3c2CC2C(=O)N(c3ccccc3C)C(=S)N21.

What is the InChIKey of 13-benzyl-10-(2-methoxyphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one;13-(3-fluorophenyl)-10-(2-methoxyphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one;10-(2-methoxyphenyl)-13-(2-methylphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one;10-(2-methoxyphenyl)-13-(4-methylphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one;bis(10-(2-methoxyphenyl)-13-phenyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one)?

The InChIKey is GGQJYEVFPCNNLF-UHFFFAOYSA-N. The full InChI is InChI=1S/3C27H23N3O2S.C26H20FN3O2S.2C26H21N3O2S/c1-16-9-3-7-13-21(16)30-26(31)22-15-19-17-10-4-6-12-20(17)28-24(19)25(29(22)27(30)33)18-11-5-8-14-23(18)32-2;1-16-11-13-17(14-12-16)29-26(31)22-15-20-18-7-3-5-9-21(18)28-24(20)25(30(22)27(29)33)19-8-4-6-10-23(19)32-2;1-32-23-14-8-6-12-19(23)25-24-20(18-11-5-7-13-21(18)28-24)15-22-26(31)29(27(33)30(22)25)16-17-9-3-2-4-10-17;1-32-22-12-5-3-10-18(22)24-23-19(17-9-2-4-11-20(17)28-23)14-21-25(31)29(26(33)30(21)24)16-8-6-7-15(27)13-16;2*1-31-22-14-8-6-12-18(22)24-23-19(17-11-5-7-13-20(17)27-23)15-21-25(30)28(26(32)29(21)24)16-9-3-2-4-10-16/h2*3-14,22,25,28H,15H2,1-2H3;2-14,22,25,28H,15-16H2,1H3;2-13,21,24,28H,14H2,1H3;2*2-14,21,24,27H,15H2,1H3.

What are the key properties of 13-benzyl-10-(2-methoxyphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one;13-(3-fluorophenyl)-10-(2-methoxyphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one;10-(2-methoxyphenyl)-13-(2-methylphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one;10-(2-methoxyphenyl)-13-(4-methylphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one;bis(10-(2-methoxyphenyl)-13-phenyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one)?

13-benzyl-10-(2-methoxyphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one;13-(3-fluorophenyl)-10-(2-methoxyphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one;10-(2-methoxyphenyl)-13-(2-methylphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one;10-(2-methoxyphenyl)-13-(4-methylphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one;bis(10-(2-methoxyphenyl)-13-phenyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one) has a molecular weight of 2697.31 g/mol, XLogP of 29.70, 19 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 13-benzyl-10-(2-methoxyphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one;13-(3-fluorophenyl)-10-(2-methoxyphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one;10-(2-methoxyphenyl)-13-(2-methylphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one;10-(2-methoxyphenyl)-13-(4-methylphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one;bis(10-(2-methoxyphenyl)-13-phenyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one) is sourced from PubChem (CID 158250430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).