12-[2-(4-dibenzothiophen-4-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-11-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene

C61H34N4OS — CID 155378977

About 12-[2-(4-dibenzothiophen-4-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-11-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene

12-[2-(4-dibenzothiophen-4-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-11-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene (PubChem CID 155378977) has the molecular formula C61H34N4OS and a molecular weight of 871.04 g/mol. Its IUPAC name is 12-[2-(4-dibenzothiophen-4-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-11-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene.

Molecular Properties

• Compound Name: 12-[2-(4-dibenzothiophen-4-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-11-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
• PubChem CID: 155378977
• Molecular Formula: C61H34N4OS
• Molecular Weight: 871.04 g/mol
• Exact Mass: 870.25
• IUPAC Name: 12-[2-(4-dibenzothiophen-4-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-11-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
• SMILES: c1ccc2cc(-c3nc(-c4ccc5ccc6oc7cccc(-n8c9cc%10ccccc%10cc9c9c%10ccccc%10ccc98)c7c6c5c4)nc(-c4cccc5c4sc4ccccc45)n3)ccc2c1
• InChI: InChI=1S/C61H34N4OS/c1-2-13-38-31-41(25-23-35(38)11-1)59-62-60(64-61(63-59)46-19-9-18-45-44-17-7-8-22-54(44)67-58(45)46)42-26-24-37-28-30-53-56(47(37)33-42)57-49(20-10-21-52(57)66-53)65-50-29-27-36-12-5-6-16-43(36)55(50)48-32-39-14-3-4-15-40(39)34-51(48)65/h1-34H
• InChIKey: VBQQYARWPOJFMK-UHFFFAOYSA-N
• XLogP: 16.85
• TPSA: 56.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	871.04
LogP ≤ 5	16.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 12-[2-(4-dibenzothiophen-4-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-11-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene?

The IUPAC name of 12-[2-(4-dibenzothiophen-4-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-11-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene (CID 155378977) is 12-[2-(4-dibenzothiophen-4-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-11-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene.

What is the SMILES notation for 12-[2-(4-dibenzothiophen-4-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-11-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene?

The canonical SMILES for 12-[2-(4-dibenzothiophen-4-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-11-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene is c1ccc2cc(-c3nc(-c4ccc5ccc6oc7cccc(-n8c9cc%10ccccc%10cc9c9c%10ccccc%10ccc98)c7c6c5c4)nc(-c4cccc5c4sc4ccccc45)n3)ccc2c1.

What is the InChIKey of 12-[2-(4-dibenzothiophen-4-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-11-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene?

The InChIKey is VBQQYARWPOJFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H34N4OS/c1-2-13-38-31-41(25-23-35(38)11-1)59-62-60(64-61(63-59)46-19-9-18-45-44-17-7-8-22-54(44)67-58(45)46)42-26-24-37-28-30-53-56(47(37)33-42)57-49(20-10-21-52(57)66-53)65-50-29-27-36-12-5-6-16-43(36)55(50)48-32-39-14-3-4-15-40(39)34-51(48)65/h1-34H.

What are the key properties of 12-[2-(4-dibenzothiophen-4-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-11-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene?

12-[2-(4-dibenzothiophen-4-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-11-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene has a molecular weight of 871.04 g/mol, XLogP of 16.85, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[2-(4-dibenzothiophen-4-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-11-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene is sourced from PubChem (CID 155378977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).