11-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,16-dithia-11,25-diazaheptacyclo[15.11.0.03,15.04,12.05,10.018,26.019,24]octacosa-1(17),3(15),4(12),5,7,9,13,18(26),19,21,23,27-dodecaene

C39H23N5S2 — CID 145243699

About 11-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,16-dithia-11,25-diazaheptacyclo[15.11.0.03,15.04,12.05,10.018,26.019,24]octacosa-1(17),3(15),4(12),5,7,9,13,18(26),19,21,23,27-dodecaene

11-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,16-dithia-11,25-diazaheptacyclo[15.11.0.03,15.04,12.05,10.018,26.019,24]octacosa-1(17),3(15),4(12),5,7,9,13,18(26),19,21,23,27-dodecaene (PubChem CID 145243699) has the molecular formula C39H23N5S2 and a molecular weight of 625.78 g/mol. Its IUPAC name is 11-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,16-dithia-11,25-diazaheptacyclo[15.11.0.03,15.04,12.05,10.018,26.019,24]octacosa-1(17),3(15),4(12),5,7,9,13,18(26),19,21,23,27-dodecaene.

Molecular Properties

• Compound Name: 11-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,16-dithia-11,25-diazaheptacyclo[15.11.0.03,15.04,12.05,10.018,26.019,24]octacosa-1(17),3(15),4(12),5,7,9,13,18(26),19,21,23,27-dodecaene
• PubChem CID: 145243699
• Molecular Formula: C39H23N5S2
• Molecular Weight: 625.78 g/mol
• Exact Mass: 625.14
• IUPAC Name: 11-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,16-dithia-11,25-diazaheptacyclo[15.11.0.03,15.04,12.05,10.018,26.019,24]octacosa-1(17),3(15),4(12),5,7,9,13,18(26),19,21,23,27-dodecaene
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4c5c(ccc43)Sc3c(ccc4[nH]c6ccccc6c34)S5)n2)cc1
• InChI: InChI=1S/C39H23N5S2/c1-3-11-23(12-4-1)37-41-38(24-13-5-2-6-14-24)43-39(42-37)44-29-18-10-8-16-26(29)34-30(44)20-22-32-36(34)46-31-21-19-28-33(35(31)45-32)25-15-7-9-17-27(25)40-28/h1-22,40H
• InChIKey: KXVJLAKFYJNHTJ-UHFFFAOYSA-N
• XLogP: 10.55
• TPSA: 59.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.78
LogP ≤ 5	10.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 11-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,16-dithia-11,25-diazaheptacyclo[15.11.0.03,15.04,12.05,10.018,26.019,24]octacosa-1(17),3(15),4(12),5,7,9,13,18(26),19,21,23,27-dodecaene?

The IUPAC name of 11-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,16-dithia-11,25-diazaheptacyclo[15.11.0.03,15.04,12.05,10.018,26.019,24]octacosa-1(17),3(15),4(12),5,7,9,13,18(26),19,21,23,27-dodecaene (CID 145243699) is 11-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,16-dithia-11,25-diazaheptacyclo[15.11.0.03,15.04,12.05,10.018,26.019,24]octacosa-1(17),3(15),4(12),5,7,9,13,18(26),19,21,23,27-dodecaene.

What is the SMILES notation for 11-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,16-dithia-11,25-diazaheptacyclo[15.11.0.03,15.04,12.05,10.018,26.019,24]octacosa-1(17),3(15),4(12),5,7,9,13,18(26),19,21,23,27-dodecaene?

The canonical SMILES for 11-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,16-dithia-11,25-diazaheptacyclo[15.11.0.03,15.04,12.05,10.018,26.019,24]octacosa-1(17),3(15),4(12),5,7,9,13,18(26),19,21,23,27-dodecaene is c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4c5c(ccc43)Sc3c(ccc4[nH]c6ccccc6c34)S5)n2)cc1.

What is the InChIKey of 11-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,16-dithia-11,25-diazaheptacyclo[15.11.0.03,15.04,12.05,10.018,26.019,24]octacosa-1(17),3(15),4(12),5,7,9,13,18(26),19,21,23,27-dodecaene?

The InChIKey is KXVJLAKFYJNHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H23N5S2/c1-3-11-23(12-4-1)37-41-38(24-13-5-2-6-14-24)43-39(42-37)44-29-18-10-8-16-26(29)34-30(44)20-22-32-36(34)46-31-21-19-28-33(35(31)45-32)25-15-7-9-17-27(25)40-28/h1-22,40H.

What are the key properties of 11-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,16-dithia-11,25-diazaheptacyclo[15.11.0.03,15.04,12.05,10.018,26.019,24]octacosa-1(17),3(15),4(12),5,7,9,13,18(26),19,21,23,27-dodecaene?

11-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,16-dithia-11,25-diazaheptacyclo[15.11.0.03,15.04,12.05,10.018,26.019,24]octacosa-1(17),3(15),4(12),5,7,9,13,18(26),19,21,23,27-dodecaene has a molecular weight of 625.78 g/mol, XLogP of 10.55, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,16-dithia-11,25-diazaheptacyclo[15.11.0.03,15.04,12.05,10.018,26.019,24]octacosa-1(17),3(15),4(12),5,7,9,13,18(26),19,21,23,27-dodecaene is sourced from PubChem (CID 145243699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).