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

C34H26N6O4S3 — CID 164947511

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

5-[[14-[(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile (PubChem CID 164947511) has the molecular formula C34H26N6O4S3 and a molecular weight of 678.82 g/mol. Its IUPAC name is 5-[[14-[(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[14-[(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile
• PubChem CID: 164947511
• Molecular Formula: C34H26N6O4S3
• Molecular Weight: 678.82 g/mol
• Exact Mass: 678.12
• IUPAC Name: 5-[[14-[(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile
• SMILES: CC1=C(C#N)C(=O)N(C)C(=O)C1=Nc1cc2c(s1)-c1sc3c4c(sc3c1C2(C)C)C=C(/N=C1\C(=O)N(C)C(=O)C(C#N)=C1C)C4(C)C
• InChI: InChI=1S/C34H26N6O4S3/c1-13-15(11-35)29(41)39(7)31(43)23(13)37-19-10-18-21(34(19,5)6)26-28(45-18)22-27(47-26)25-17(33(22,3)4)9-20(46-25)38-24-14(2)16(12-36)30(42)40(8)32(24)44/h9-10H,1-8H3/b37-23-,38-24?
• InChIKey: ZYUGGSZGURQCDZ-HHSJOTKBSA-N
• XLogP: 6.15
• 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	6.15
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-[[14-[(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile?

The IUPAC name of 5-[[14-[(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile (CID 164947511) is 5-[[14-[(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile.

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

The canonical SMILES for 5-[[14-[(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile is CC1=C(C#N)C(=O)N(C)C(=O)C1=Nc1cc2c(s1)-c1sc3c4c(sc3c1C2(C)C)C=C(/N=C1\C(=O)N(C)C(=O)C(C#N)=C1C)C4(C)C.

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

The InChIKey is ZYUGGSZGURQCDZ-HHSJOTKBSA-N. The full InChI is InChI=1S/C34H26N6O4S3/c1-13-15(11-35)29(41)39(7)31(43)23(13)37-19-10-18-21(34(19,5)6)26-28(45-18)22-27(47-26)25-17(33(22,3)4)9-20(46-25)38-24-14(2)16(12-36)30(42)40(8)32(24)44/h9-10H,1-8H3/b37-23-,38-24?.

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

5-[[14-[(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 678.82 g/mol, XLogP of 6.15, 2 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[14-[(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 164947511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).