14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-2-pyridinyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

C44H27N5S — CID 153459540

About 14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-2-pyridinyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-2-pyridinyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (PubChem CID 153459540) has the molecular formula C44H27N5S and a molecular weight of 657.80 g/mol. Its IUPAC name is 14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-2-pyridinyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.

Molecular Properties

• Compound Name: 14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-2-pyridinyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
• PubChem CID: 153459540
• Molecular Formula: C44H27N5S
• Molecular Weight: 657.80 g/mol
• Exact Mass: 657.20
• IUPAC Name: 14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-2-pyridinyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
• SMILES: c1ccc(-c2cnc(-n3c4ccccc4c4c5c(ccc43)sc3ccccc35)c(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)cc1
• InChI: InChI=1S/C44H27N5S/c1-4-14-28(15-5-1)31-26-34(43-47-41(29-16-6-2-7-17-29)46-42(48-43)30-18-8-3-9-19-30)44(45-27-31)49-35-22-12-10-20-32(35)39-36(49)24-25-38-40(39)33-21-11-13-23-37(33)50-38/h1-27H
• InChIKey: YPSLYNJISTWYAU-UHFFFAOYSA-N
• XLogP: 11.40
• TPSA: 56.49 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.80
LogP ≤ 5	11.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-2-pyridinyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

The IUPAC name of 14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-2-pyridinyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (CID 153459540) is 14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-2-pyridinyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.

What is the SMILES notation for 14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-2-pyridinyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

The canonical SMILES for 14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-2-pyridinyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is c1ccc(-c2cnc(-n3c4ccccc4c4c5c(ccc43)sc3ccccc35)c(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)cc1.

What is the InChIKey of 14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-2-pyridinyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

The InChIKey is YPSLYNJISTWYAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27N5S/c1-4-14-28(15-5-1)31-26-34(43-47-41(29-16-6-2-7-17-29)46-42(48-43)30-18-8-3-9-19-30)44(45-27-31)49-35-22-12-10-20-32(35)39-36(49)24-25-38-40(39)33-21-11-13-23-37(33)50-38/h1-27H.

What are the key properties of 14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-2-pyridinyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-2-pyridinyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene has a molecular weight of 657.80 g/mol, XLogP of 11.40, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-2-pyridinyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is sourced from PubChem (CID 153459540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).