12-[8-(4-dibenzothiophen-2-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-5-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

C61H34N4OS — CID 163480180

About 12-[8-(4-dibenzothiophen-2-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-5-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-[8-(4-dibenzothiophen-2-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-5-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 163480180) has the molecular formula C61H34N4OS and a molecular weight of 871.04 g/mol. Its IUPAC name is 12-[8-(4-dibenzothiophen-2-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-5-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-[8-(4-dibenzothiophen-2-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-5-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: 163480180
• Molecular Formula: C61H34N4OS
• Molecular Weight: 871.04 g/mol
• Exact Mass: 870.25
• IUPAC Name: 12-[8-(4-dibenzothiophen-2-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-5-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: c1ccc2cc(-c3nc(-c4ccc5sc6ccccc6c5c4)nc(-c4cccc5c4oc4cc(-n6c7cc8ccccc8cc7c7ccc8ccccc8c76)c6ccccc6c45)n3)ccc2c1
• InChI: InChI=1S/C61H34N4OS/c1-2-14-37-30-40(25-24-35(37)12-1)59-62-60(41-27-29-55-50(32-41)44-19-9-10-23-54(44)67-55)64-61(63-59)48-22-11-21-47-56-45-20-8-7-18-43(45)52(34-53(56)66-58(47)48)65-51-33-39-16-4-3-15-38(39)31-49(51)46-28-26-36-13-5-6-17-42(36)57(46)65/h1-34H
• InChIKey: CDWPYRFLKPWPTN-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-[8-(4-dibenzothiophen-2-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-5-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-[8-(4-dibenzothiophen-2-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-5-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 163480180) is 12-[8-(4-dibenzothiophen-2-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-5-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-[8-(4-dibenzothiophen-2-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-5-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-[8-(4-dibenzothiophen-2-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-5-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 c1ccc2cc(-c3nc(-c4ccc5sc6ccccc6c5c4)nc(-c4cccc5c4oc4cc(-n6c7cc8ccccc8cc7c7ccc8ccccc8c76)c6ccccc6c45)n3)ccc2c1.

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

What are the key properties of 12-[8-(4-dibenzothiophen-2-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-5-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-[8-(4-dibenzothiophen-2-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-5-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 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-[8-(4-dibenzothiophen-2-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-5-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 163480180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).