12-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzothiol-8-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene

C51H30N4S — CID 162703698

About 12-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzothiol-8-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene

12-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzothiol-8-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene (PubChem CID 162703698) has the molecular formula C51H30N4S and a molecular weight of 730.90 g/mol. Its IUPAC name is 12-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzothiol-8-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 12-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzothiol-8-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene
• PubChem CID: 162703698
• Molecular Formula: C51H30N4S
• Molecular Weight: 730.90 g/mol
• Exact Mass: 730.22
• IUPAC Name: 12-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzothiol-8-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3cc4ccccc4c4sc5ccc(-n6c7cc8ccccc8cc7c7ccc8ccccc8c76)cc5c34)n2)cc1
• InChI: InChI=1S/C51H30N4S/c1-3-14-32(15-4-1)49-52-50(33-16-5-2-6-17-33)54-51(53-49)43-28-36-20-10-12-22-39(36)48-46(43)42-30-37(24-26-45(42)56-48)55-44-29-35-19-8-7-18-34(35)27-41(44)40-25-23-31-13-9-11-21-38(31)47(40)55/h1-30H
• InChIKey: CFHZXBXMZTWWLS-UHFFFAOYSA-N
• XLogP: 13.80
• TPSA: 43.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.90
LogP ≤ 5	13.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 12-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzothiol-8-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene?

The IUPAC name of 12-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzothiol-8-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene (CID 162703698) is 12-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzothiol-8-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene.

What is the SMILES notation for 12-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzothiol-8-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene?

The canonical SMILES for 12-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzothiol-8-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene is c1ccc(-c2nc(-c3ccccc3)nc(-c3cc4ccccc4c4sc5ccc(-n6c7cc8ccccc8cc7c7ccc8ccccc8c76)cc5c34)n2)cc1.

What is the InChIKey of 12-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzothiol-8-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene?

The InChIKey is CFHZXBXMZTWWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H30N4S/c1-3-14-32(15-4-1)49-52-50(33-16-5-2-6-17-33)54-51(53-49)43-28-36-20-10-12-22-39(36)48-46(43)42-30-37(24-26-45(42)56-48)55-44-29-35-19-8-7-18-34(35)27-41(44)40-25-23-31-13-9-11-21-38(31)47(40)55/h1-30H.

What are the key properties of 12-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzothiol-8-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene?

12-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzothiol-8-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene has a molecular weight of 730.90 g/mol, XLogP of 13.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzothiol-8-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene is sourced from PubChem (CID 162703698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).