12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,16-dithia-12,26-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),3(15),4,6,8,10,13,18,20,22,24,27-dodecaene

C45H27N5S2 — CID 126566441

About 12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,16-dithia-12,26-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),3(15),4,6,8,10,13,18,20,22,24,27-dodecaene

12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,16-dithia-12,26-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),3(15),4,6,8,10,13,18,20,22,24,27-dodecaene (PubChem CID 126566441) has the molecular formula C45H27N5S2 and a molecular weight of 701.88 g/mol. Its IUPAC name is 12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,16-dithia-12,26-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),3(15),4,6,8,10,13,18,20,22,24,27-dodecaene.

Molecular Properties

• Compound Name: 12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,16-dithia-12,26-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),3(15),4,6,8,10,13,18,20,22,24,27-dodecaene
• PubChem CID: 126566441
• Molecular Formula: C45H27N5S2
• Molecular Weight: 701.88 g/mol
• Exact Mass: 701.17
• IUPAC Name: 12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,16-dithia-12,26-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),3(15),4,6,8,10,13,18,20,22,24,27-dodecaene
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-n4c5ccccc5c5cc6c(cc54)Sc4cc5c(cc4S6)[nH]c4ccccc45)c3)n2)cc1
• InChI: InChI=1S/C45H27N5S2/c1-3-12-27(13-4-1)43-47-44(28-14-5-2-6-15-28)49-45(48-43)29-16-11-17-30(22-29)50-37-21-10-8-19-32(37)34-24-40-42(26-38(34)50)52-39-23-33-31-18-7-9-20-35(31)46-36(33)25-41(39)51-40/h1-26,46H
• InChIKey: UBLRKUBYHPPRKT-UHFFFAOYSA-N
• XLogP: 12.22
• TPSA: 59.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.88
LogP ≤ 5	12.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,16-dithia-12,26-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),3(15),4,6,8,10,13,18,20,22,24,27-dodecaene?

The IUPAC name of 12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,16-dithia-12,26-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),3(15),4,6,8,10,13,18,20,22,24,27-dodecaene (CID 126566441) is 12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,16-dithia-12,26-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),3(15),4,6,8,10,13,18,20,22,24,27-dodecaene.

What is the SMILES notation for 12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,16-dithia-12,26-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),3(15),4,6,8,10,13,18,20,22,24,27-dodecaene?

The canonical SMILES for 12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,16-dithia-12,26-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),3(15),4,6,8,10,13,18,20,22,24,27-dodecaene is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-n4c5ccccc5c5cc6c(cc54)Sc4cc5c(cc4S6)[nH]c4ccccc45)c3)n2)cc1.

What is the InChIKey of 12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,16-dithia-12,26-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),3(15),4,6,8,10,13,18,20,22,24,27-dodecaene?

The InChIKey is UBLRKUBYHPPRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N5S2/c1-3-12-27(13-4-1)43-47-44(28-14-5-2-6-15-28)49-45(48-43)29-16-11-17-30(22-29)50-37-21-10-8-19-32(37)34-24-40-42(26-38(34)50)52-39-23-33-31-18-7-9-20-35(31)46-36(33)25-41(39)51-40/h1-26,46H.

What are the key properties of 12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,16-dithia-12,26-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),3(15),4,6,8,10,13,18,20,22,24,27-dodecaene?

12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,16-dithia-12,26-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),3(15),4,6,8,10,13,18,20,22,24,27-dodecaene has a molecular weight of 701.88 g/mol, XLogP of 12.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,16-dithia-12,26-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),3(15),4,6,8,10,13,18,20,22,24,27-dodecaene is sourced from PubChem (CID 126566441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).