19-(2,6-dimethylphenyl)-6-phenyl-13-thia-1,6-diazaheptacyclo[15.11.1.02,15.05,14.07,12.021,29.023,28]nonacosa-2(15),3,5(14),7,9,11,17,19,21(29),23,25,27-dodecaene-16,22-dione

C40H26N2O2S — CID 165053587

About 19-(2,6-dimethylphenyl)-6-phenyl-13-thia-1,6-diazaheptacyclo[15.11.1.02,15.05,14.07,12.021,29.023,28]nonacosa-2(15),3,5(14),7,9,11,17,19,21(29),23,25,27-dodecaene-16,22-dione

19-(2,6-dimethylphenyl)-6-phenyl-13-thia-1,6-diazaheptacyclo[15.11.1.02,15.05,14.07,12.021,29.023,28]nonacosa-2(15),3,5(14),7,9,11,17,19,21(29),23,25,27-dodecaene-16,22-dione (PubChem CID 165053587) has the molecular formula C40H26N2O2S and a molecular weight of 598.73 g/mol. Its IUPAC name is 19-(2,6-dimethylphenyl)-6-phenyl-13-thia-1,6-diazaheptacyclo[15.11.1.02,15.05,14.07,12.021,29.023,28]nonacosa-2(15),3,5(14),7,9,11,17,19,21(29),23,25,27-dodecaene-16,22-dione.

Molecular Properties

• Compound Name: 19-(2,6-dimethylphenyl)-6-phenyl-13-thia-1,6-diazaheptacyclo[15.11.1.02,15.05,14.07,12.021,29.023,28]nonacosa-2(15),3,5(14),7,9,11,17,19,21(29),23,25,27-dodecaene-16,22-dione
• PubChem CID: 165053587
• Molecular Formula: C40H26N2O2S
• Molecular Weight: 598.73 g/mol
• Exact Mass: 598.17
• IUPAC Name: 19-(2,6-dimethylphenyl)-6-phenyl-13-thia-1,6-diazaheptacyclo[15.11.1.02,15.05,14.07,12.021,29.023,28]nonacosa-2(15),3,5(14),7,9,11,17,19,21(29),23,25,27-dodecaene-16,22-dione
• SMILES: Cc1cccc(C)c1-c1cc2c(=O)c3ccccc3n3c4ccc5c(c4c(=O)c(c1)c23)Sc1ccccc1N5c1ccccc1
• InChI: InChI=1S/C40H26N2O2S/c1-23-11-10-12-24(2)35(23)25-21-28-37-29(22-25)39(44)36-32(42(37)30-16-7-6-15-27(30)38(28)43)19-20-33-40(36)45-34-18-9-8-17-31(34)41(33)26-13-4-3-5-14-26/h3-22H,1-2H3
• InChIKey: HQGZMBQWCVLDPG-UHFFFAOYSA-N
• XLogP: 9.78
• TPSA: 41.79 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.73
LogP ≤ 5	9.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 19-(2,6-dimethylphenyl)-6-phenyl-13-thia-1,6-diazaheptacyclo[15.11.1.02,15.05,14.07,12.021,29.023,28]nonacosa-2(15),3,5(14),7,9,11,17,19,21(29),23,25,27-dodecaene-16,22-dione?

The IUPAC name of 19-(2,6-dimethylphenyl)-6-phenyl-13-thia-1,6-diazaheptacyclo[15.11.1.02,15.05,14.07,12.021,29.023,28]nonacosa-2(15),3,5(14),7,9,11,17,19,21(29),23,25,27-dodecaene-16,22-dione (CID 165053587) is 19-(2,6-dimethylphenyl)-6-phenyl-13-thia-1,6-diazaheptacyclo[15.11.1.02,15.05,14.07,12.021,29.023,28]nonacosa-2(15),3,5(14),7,9,11,17,19,21(29),23,25,27-dodecaene-16,22-dione.

What is the SMILES notation for 19-(2,6-dimethylphenyl)-6-phenyl-13-thia-1,6-diazaheptacyclo[15.11.1.02,15.05,14.07,12.021,29.023,28]nonacosa-2(15),3,5(14),7,9,11,17,19,21(29),23,25,27-dodecaene-16,22-dione?

The canonical SMILES for 19-(2,6-dimethylphenyl)-6-phenyl-13-thia-1,6-diazaheptacyclo[15.11.1.02,15.05,14.07,12.021,29.023,28]nonacosa-2(15),3,5(14),7,9,11,17,19,21(29),23,25,27-dodecaene-16,22-dione is Cc1cccc(C)c1-c1cc2c(=O)c3ccccc3n3c4ccc5c(c4c(=O)c(c1)c23)Sc1ccccc1N5c1ccccc1.

What is the InChIKey of 19-(2,6-dimethylphenyl)-6-phenyl-13-thia-1,6-diazaheptacyclo[15.11.1.02,15.05,14.07,12.021,29.023,28]nonacosa-2(15),3,5(14),7,9,11,17,19,21(29),23,25,27-dodecaene-16,22-dione?

The InChIKey is HQGZMBQWCVLDPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26N2O2S/c1-23-11-10-12-24(2)35(23)25-21-28-37-29(22-25)39(44)36-32(42(37)30-16-7-6-15-27(30)38(28)43)19-20-33-40(36)45-34-18-9-8-17-31(34)41(33)26-13-4-3-5-14-26/h3-22H,1-2H3.

What are the key properties of 19-(2,6-dimethylphenyl)-6-phenyl-13-thia-1,6-diazaheptacyclo[15.11.1.02,15.05,14.07,12.021,29.023,28]nonacosa-2(15),3,5(14),7,9,11,17,19,21(29),23,25,27-dodecaene-16,22-dione?

19-(2,6-dimethylphenyl)-6-phenyl-13-thia-1,6-diazaheptacyclo[15.11.1.02,15.05,14.07,12.021,29.023,28]nonacosa-2(15),3,5(14),7,9,11,17,19,21(29),23,25,27-dodecaene-16,22-dione has a molecular weight of 598.73 g/mol, XLogP of 9.78, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 19-(2,6-dimethylphenyl)-6-phenyl-13-thia-1,6-diazaheptacyclo[15.11.1.02,15.05,14.07,12.021,29.023,28]nonacosa-2(15),3,5(14),7,9,11,17,19,21(29),23,25,27-dodecaene-16,22-dione is sourced from PubChem (CID 165053587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).