6,13-bis[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;6-[13-(5-cyano-4,6-dimethyl-2-pyridinyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-2,4-dimethylpyridine-3-carbonitrile;6-[13-(5-cyano-2-pyridinyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]pyridine-3-carbonitrile

C82H36Cl2F6N16O12 — CID 160508590

About 6,13-bis[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;6-[13-(5-cyano-4,6-dimethyl-2-pyridinyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-2,4-dimethylpyridine-3-carbonitrile;6-[13-(5-cyano-2-pyridinyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]pyridine-3-carbonitrile

6,13-bis[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;6-[13-(5-cyano-4,6-dimethyl-2-pyridinyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-2,4-dimethylpyridine-3-carbonitrile;6-[13-(5-cyano-2-pyridinyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]pyridine-3-carbonitrile (PubChem CID 160508590) has the molecular formula C82H36Cl2F6N16O12 and a molecular weight of 1622.18 g/mol. Its IUPAC name is 6,13-bis[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;6-[13-(5-cyano-4,6-dimethyl-2-pyridinyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-2,4-dimethylpyridine-3-carbonitrile;6-[13-(5-cyano-2-pyridinyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6,13-bis[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;6-[13-(5-cyano-4,6-dimethyl-2-pyridinyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-2,4-dimethylpyridine-3-carbonitrile;6-[13-(5-cyano-2-pyridinyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]pyridine-3-carbonitrile
• PubChem CID: 160508590
• Molecular Formula: C82H36Cl2F6N16O12
• Molecular Weight: 1622.18 g/mol
• Exact Mass: 1620.20
• IUPAC Name: 6,13-bis[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;6-[13-(5-cyano-4,6-dimethyl-2-pyridinyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-2,4-dimethylpyridine-3-carbonitrile;6-[13-(5-cyano-2-pyridinyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]pyridine-3-carbonitrile
• SMILES: Cc1cc(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(c2cc(C)c(C#N)c(C)n2)C4=O)nc(C)c1C#N.N#Cc1ccc(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(c2ccc(C#N)cn2)C4=O)nc1.O=C1c2ccc3c4c(ccc(c24)C(=O)N1c1ncc(C(F)(F)F)cc1Cl)C(=O)N(c1ncc(C(F)(F)F)cc1Cl)C3=O
• InChI: InChI=1S/C30H18N6O4.C26H8Cl2F6N4O4.C26H10N6O4/c1-13-9-23(33-15(3)21(13)11-31)35-27(37)17-5-7-19-26-20(8-6-18(25(17)26)28(35)38)30(40)36(29(19)39)24-10-14(2)22(12-32)16(4)34-24;27-15-5-9(25(29,30)31)7-35-19(15)37-21(39)11-1-2-12-18-14(4-3-13(17(11)18)23(37)41)24(42)38(22(12)40)20-16(28)6-10(8-36-20)26(32,33)34;27-9-13-1-7-19(29-11-13)31-23(33)15-3-5-17-22-18(6-4-16(21(15)22)24(31)34)26(36)32(25(17)35)20-8-2-14(10-28)12-30-20/h5-10H,1-4H3;1-8H;1-8,11-12H
• InChIKey: QSSYKLBCTXNYGE-UHFFFAOYSA-N
• XLogP: 13.76
• TPSA: 396.78 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 6
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1622.18
LogP ≤ 5	13.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6,13-bis[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;6-[13-(5-cyano-4,6-dimethyl-2-pyridinyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-2,4-dimethylpyridine-3-carbonitrile;6-[13-(5-cyano-2-pyridinyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]pyridine-3-carbonitrile?

The IUPAC name of 6,13-bis[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;6-[13-(5-cyano-4,6-dimethyl-2-pyridinyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-2,4-dimethylpyridine-3-carbonitrile;6-[13-(5-cyano-2-pyridinyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]pyridine-3-carbonitrile (CID 160508590) is 6,13-bis[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;6-[13-(5-cyano-4,6-dimethyl-2-pyridinyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-2,4-dimethylpyridine-3-carbonitrile;6-[13-(5-cyano-2-pyridinyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]pyridine-3-carbonitrile.

What is the SMILES notation for 6,13-bis[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;6-[13-(5-cyano-4,6-dimethyl-2-pyridinyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-2,4-dimethylpyridine-3-carbonitrile;6-[13-(5-cyano-2-pyridinyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]pyridine-3-carbonitrile?

The canonical SMILES for 6,13-bis[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;6-[13-(5-cyano-4,6-dimethyl-2-pyridinyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-2,4-dimethylpyridine-3-carbonitrile;6-[13-(5-cyano-2-pyridinyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]pyridine-3-carbonitrile is Cc1cc(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(c2cc(C)c(C#N)c(C)n2)C4=O)nc(C)c1C#N.N#Cc1ccc(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(c2ccc(C#N)cn2)C4=O)nc1.O=C1c2ccc3c4c(ccc(c24)C(=O)N1c1ncc(C(F)(F)F)cc1Cl)C(=O)N(c1ncc(C(F)(F)F)cc1Cl)C3=O.

What is the InChIKey of 6,13-bis[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;6-[13-(5-cyano-4,6-dimethyl-2-pyridinyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-2,4-dimethylpyridine-3-carbonitrile;6-[13-(5-cyano-2-pyridinyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]pyridine-3-carbonitrile?

The InChIKey is QSSYKLBCTXNYGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18N6O4.C26H8Cl2F6N4O4.C26H10N6O4/c1-13-9-23(33-15(3)21(13)11-31)35-27(37)17-5-7-19-26-20(8-6-18(25(17)26)28(35)38)30(40)36(29(19)39)24-10-14(2)22(12-32)16(4)34-24;27-15-5-9(25(29,30)31)7-35-19(15)37-21(39)11-1-2-12-18-14(4-3-13(17(11)18)23(37)41)24(42)38(22(12)40)20-16(28)6-10(8-36-20)26(32,33)34;27-9-13-1-7-19(29-11-13)31-23(33)15-3-5-17-22-18(6-4-16(21(15)22)24(31)34)26(36)32(25(17)35)20-8-2-14(10-28)12-30-20/h5-10H,1-4H3;1-8H;1-8,11-12H.

What are the key properties of 6,13-bis[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;6-[13-(5-cyano-4,6-dimethyl-2-pyridinyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-2,4-dimethylpyridine-3-carbonitrile;6-[13-(5-cyano-2-pyridinyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]pyridine-3-carbonitrile?

6,13-bis[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;6-[13-(5-cyano-4,6-dimethyl-2-pyridinyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-2,4-dimethylpyridine-3-carbonitrile;6-[13-(5-cyano-2-pyridinyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]pyridine-3-carbonitrile has a molecular weight of 1622.18 g/mol, XLogP of 13.76, 6 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 6,13-bis[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;6-[13-(5-cyano-4,6-dimethyl-2-pyridinyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-2,4-dimethylpyridine-3-carbonitrile;6-[13-(5-cyano-2-pyridinyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 160508590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).