6,24-diphenyl-14λ6-thia-2,15-diazaheptacyclo[13.10.1.12,9.03,8.016,21.022,26.013,27]heptacosa-1(25),3(8),4,6,9(27),10,12,16,18,20,22(26),23-dodecaene 14,14-dioxide

C36H22N2O2S — CID 71202858

About 6,24-diphenyl-14λ6-thia-2,15-diazaheptacyclo[13.10.1.12,9.03,8.016,21.022,26.013,27]heptacosa-1(25),3(8),4,6,9(27),10,12,16,18,20,22(26),23-dodecaene 14,14-dioxide

6,24-diphenyl-14λ6-thia-2,15-diazaheptacyclo[13.10.1.12,9.03,8.016,21.022,26.013,27]heptacosa-1(25),3(8),4,6,9(27),10,12,16,18,20,22(26),23-dodecaene 14,14-dioxide (PubChem CID 71202858) has the molecular formula C36H22N2O2S and a molecular weight of 546.65 g/mol. Its IUPAC name is 6,24-diphenyl-14λ6-thia-2,15-diazaheptacyclo[13.10.1.12,9.03,8.016,21.022,26.013,27]heptacosa-1(25),3(8),4,6,9(27),10,12,16,18,20,22(26),23-dodecaene 14,14-dioxide.

Molecular Properties

• Compound Name: 6,24-diphenyl-14λ6-thia-2,15-diazaheptacyclo[13.10.1.12,9.03,8.016,21.022,26.013,27]heptacosa-1(25),3(8),4,6,9(27),10,12,16,18,20,22(26),23-dodecaene 14,14-dioxide
• PubChem CID: 71202858
• Molecular Formula: C36H22N2O2S
• Molecular Weight: 546.65 g/mol
• Exact Mass: 546.14
• IUPAC Name: 6,24-diphenyl-14λ6-thia-2,15-diazaheptacyclo[13.10.1.12,9.03,8.016,21.022,26.013,27]heptacosa-1(25),3(8),4,6,9(27),10,12,16,18,20,22(26),23-dodecaene 14,14-dioxide
• SMILES: O=S1(=O)c2cccc3c4cc(-c5ccccc5)ccc4n(c23)-c2cc(-c3ccccc3)cc3c4ccccc4n1c23
• InChI: InChI=1S/C36H22N2O2S/c39-41(40)34-17-9-15-28-29-20-25(23-10-3-1-4-11-23)18-19-31(29)37(36(28)34)33-22-26(24-12-5-2-6-13-24)21-30-27-14-7-8-16-32(27)38(41)35(30)33/h1-22H
• InChIKey: IASNPRDFHJGJKL-UHFFFAOYSA-N
• XLogP: 8.78
• TPSA: 44.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.65
LogP ≤ 5	8.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6,24-diphenyl-14λ6-thia-2,15-diazaheptacyclo[13.10.1.12,9.03,8.016,21.022,26.013,27]heptacosa-1(25),3(8),4,6,9(27),10,12,16,18,20,22(26),23-dodecaene 14,14-dioxide?

The IUPAC name of 6,24-diphenyl-14λ6-thia-2,15-diazaheptacyclo[13.10.1.12,9.03,8.016,21.022,26.013,27]heptacosa-1(25),3(8),4,6,9(27),10,12,16,18,20,22(26),23-dodecaene 14,14-dioxide (CID 71202858) is 6,24-diphenyl-14λ6-thia-2,15-diazaheptacyclo[13.10.1.12,9.03,8.016,21.022,26.013,27]heptacosa-1(25),3(8),4,6,9(27),10,12,16,18,20,22(26),23-dodecaene 14,14-dioxide.

What is the SMILES notation for 6,24-diphenyl-14λ6-thia-2,15-diazaheptacyclo[13.10.1.12,9.03,8.016,21.022,26.013,27]heptacosa-1(25),3(8),4,6,9(27),10,12,16,18,20,22(26),23-dodecaene 14,14-dioxide?

The canonical SMILES for 6,24-diphenyl-14λ6-thia-2,15-diazaheptacyclo[13.10.1.12,9.03,8.016,21.022,26.013,27]heptacosa-1(25),3(8),4,6,9(27),10,12,16,18,20,22(26),23-dodecaene 14,14-dioxide is O=S1(=O)c2cccc3c4cc(-c5ccccc5)ccc4n(c23)-c2cc(-c3ccccc3)cc3c4ccccc4n1c23.

What is the InChIKey of 6,24-diphenyl-14λ6-thia-2,15-diazaheptacyclo[13.10.1.12,9.03,8.016,21.022,26.013,27]heptacosa-1(25),3(8),4,6,9(27),10,12,16,18,20,22(26),23-dodecaene 14,14-dioxide?

The InChIKey is IASNPRDFHJGJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22N2O2S/c39-41(40)34-17-9-15-28-29-20-25(23-10-3-1-4-11-23)18-19-31(29)37(36(28)34)33-22-26(24-12-5-2-6-13-24)21-30-27-14-7-8-16-32(27)38(41)35(30)33/h1-22H.

What are the key properties of 6,24-diphenyl-14λ6-thia-2,15-diazaheptacyclo[13.10.1.12,9.03,8.016,21.022,26.013,27]heptacosa-1(25),3(8),4,6,9(27),10,12,16,18,20,22(26),23-dodecaene 14,14-dioxide?

6,24-diphenyl-14λ6-thia-2,15-diazaheptacyclo[13.10.1.12,9.03,8.016,21.022,26.013,27]heptacosa-1(25),3(8),4,6,9(27),10,12,16,18,20,22(26),23-dodecaene 14,14-dioxide has a molecular weight of 546.65 g/mol, XLogP of 8.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6,24-diphenyl-14λ6-thia-2,15-diazaheptacyclo[13.10.1.12,9.03,8.016,21.022,26.013,27]heptacosa-1(25),3(8),4,6,9(27),10,12,16,18,20,22(26),23-dodecaene 14,14-dioxide is sourced from PubChem (CID 71202858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).