5-[[6-[(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile

C34H26N6O4S3 — CID 164975691

About 5-[[6-[(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile

5-[[6-[(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile (PubChem CID 164975691) has the molecular formula C34H26N6O4S3 and a molecular weight of 678.82 g/mol. Its IUPAC name is 5-[[6-[(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[6-[(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile
• PubChem CID: 164975691
• Molecular Formula: C34H26N6O4S3
• Molecular Weight: 678.82 g/mol
• Exact Mass: 678.12
• IUPAC Name: 5-[[6-[(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile
• SMILES: CC1=C(C#N)C(=O)N(C)C(=O)C1=Nc1cc2c(s1)C1=C(c3sc4cc(N=C5C(=O)N(C)C(=O)C(C#N)=C5C)sc4c3C1(C)C)C2(C)C
• InChI: InChI=1S/C34H26N6O4S3/c1-13-15(11-35)29(41)39(7)31(43)24(13)37-19-9-17-26(46-19)21-22(33(17,3)4)28-23(34(21,5)6)27-18(45-28)10-20(47-27)38-25-14(2)16(12-36)30(42)40(8)32(25)44/h9-10H,1-8H3
• InChIKey: APJMFDNGQDOBEI-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 147.06 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 2
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	678.82
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[6-[(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile?

The IUPAC name of 5-[[6-[(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile (CID 164975691) is 5-[[6-[(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile.

What is the SMILES notation for 5-[[6-[(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile?

The canonical SMILES for 5-[[6-[(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile is CC1=C(C#N)C(=O)N(C)C(=O)C1=Nc1cc2c(s1)C1=C(c3sc4cc(N=C5C(=O)N(C)C(=O)C(C#N)=C5C)sc4c3C1(C)C)C2(C)C.

What is the InChIKey of 5-[[6-[(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile?

The InChIKey is APJMFDNGQDOBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26N6O4S3/c1-13-15(11-35)29(41)39(7)31(43)24(13)37-19-9-17-26(46-19)21-22(33(17,3)4)28-23(34(21,5)6)27-18(45-28)10-20(47-27)38-25-14(2)16(12-36)30(42)40(8)32(25)44/h9-10H,1-8H3.

What are the key properties of 5-[[6-[(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile?

5-[[6-[(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 678.82 g/mol, XLogP of 6.34, 2 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[6-[(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 164975691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).