12-[4-(4-naphtho[2,1-b][1]benzothiol-5-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

C57H32N4S2 — CID 163523308

About 12-[4-(4-naphtho[2,1-b][1]benzothiol-5-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

12-[4-(4-naphtho[2,1-b][1]benzothiol-5-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (PubChem CID 163523308) has the molecular formula C57H32N4S2 and a molecular weight of 837.05 g/mol. Its IUPAC name is 12-[4-(4-naphtho[2,1-b][1]benzothiol-5-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 12-[4-(4-naphtho[2,1-b][1]benzothiol-5-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
• PubChem CID: 163523308
• Molecular Formula: C57H32N4S2
• Molecular Weight: 837.05 g/mol
• Exact Mass: 836.21
• IUPAC Name: 12-[4-(4-naphtho[2,1-b][1]benzothiol-5-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
• SMILES: c1ccc(-c2nc(-c3cc4sc5ccccc5c4c4ccccc34)nc(-c3cc(-n4c5ccc6ccccc6c5c5c6ccccc6ccc54)cc4c3sc3ccccc34)n2)cc1
• InChI: InChI=1S/C57H32N4S2/c1-2-16-35(17-3-1)55-58-56(44-32-50-51(41-22-9-8-20-39(41)44)42-23-11-13-25-49(42)62-50)60-57(59-55)45-31-36(30-43-40-21-10-12-24-48(40)63-54(43)45)61-46-28-26-33-14-4-6-18-37(33)52(46)53-38-19-7-5-15-34(38)27-29-47(53)61/h1-32H
• InChIKey: KWDGPCBNCPATOE-UHFFFAOYSA-N
• XLogP: 16.17
• TPSA: 43.60 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.05
LogP ≤ 5	16.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 12-[4-(4-naphtho[2,1-b][1]benzothiol-5-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

The IUPAC name of 12-[4-(4-naphtho[2,1-b][1]benzothiol-5-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (CID 163523308) is 12-[4-(4-naphtho[2,1-b][1]benzothiol-5-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.

What is the SMILES notation for 12-[4-(4-naphtho[2,1-b][1]benzothiol-5-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

The canonical SMILES for 12-[4-(4-naphtho[2,1-b][1]benzothiol-5-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is c1ccc(-c2nc(-c3cc4sc5ccccc5c4c4ccccc34)nc(-c3cc(-n4c5ccc6ccccc6c5c5c6ccccc6ccc54)cc4c3sc3ccccc34)n2)cc1.

What is the InChIKey of 12-[4-(4-naphtho[2,1-b][1]benzothiol-5-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

The InChIKey is KWDGPCBNCPATOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H32N4S2/c1-2-16-35(17-3-1)55-58-56(44-32-50-51(41-22-9-8-20-39(41)44)42-23-11-13-25-49(42)62-50)60-57(59-55)45-31-36(30-43-40-21-10-12-24-48(40)63-54(43)45)61-46-28-26-33-14-4-6-18-37(33)52(46)53-38-19-7-5-15-34(38)27-29-47(53)61/h1-32H.

What are the key properties of 12-[4-(4-naphtho[2,1-b][1]benzothiol-5-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

12-[4-(4-naphtho[2,1-b][1]benzothiol-5-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene has a molecular weight of 837.05 g/mol, XLogP of 16.17, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[4-(4-naphtho[2,1-b][1]benzothiol-5-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is sourced from PubChem (CID 163523308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).