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

C64H38N4OS2 — CID 163898532

About 12-[6-(6-dibenzothiophen-1-yl-4-dibenzothiophen-4-yl-1-methyl-2H-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-2-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-(6-dibenzothiophen-1-yl-4-dibenzothiophen-4-yl-1-methyl-2H-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-2-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 163898532) has the molecular formula C64H38N4OS2 and a molecular weight of 943.17 g/mol. Its IUPAC name is 12-[6-(6-dibenzothiophen-1-yl-4-dibenzothiophen-4-yl-1-methyl-2H-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-2-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-(6-dibenzothiophen-1-yl-4-dibenzothiophen-4-yl-1-methyl-2H-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-2-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: 163898532
• Molecular Formula: C64H38N4OS2
• Molecular Weight: 943.17 g/mol
• Exact Mass: 942.25
• IUPAC Name: 12-[6-(6-dibenzothiophen-1-yl-4-dibenzothiophen-4-yl-1-methyl-2H-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-2-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: CN1C(c2cccc3sc4ccccc4c23)=NC(c2cccc3c2sc2ccccc23)=NC1c1cc2ccc(-n3c4cc5ccccc5cc4c4ccc5ccccc5c43)cc2c2c1oc1ccccc12
• InChI: InChI=1S/C64H38N4OS2/c1-67-63(47-22-13-27-56-57(47)46-20-8-11-26-55(46)70-56)65-62(48-23-12-21-44-42-18-7-10-25-54(42)71-61(44)48)66-64(67)51-33-39-28-30-40(35-49(39)58-45-19-6-9-24-53(45)69-60(51)58)68-52-34-38-16-3-2-15-37(38)32-50(52)43-31-29-36-14-4-5-17-41(36)59(43)68/h2-35,64H,1H3
• InChIKey: QHUFZMQAPOAVIB-UHFFFAOYSA-N
• XLogP: 17.72
• TPSA: 46.03 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	943.17
LogP ≤ 5	17.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 12-[6-(6-dibenzothiophen-1-yl-4-dibenzothiophen-4-yl-1-methyl-2H-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-2-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-(6-dibenzothiophen-1-yl-4-dibenzothiophen-4-yl-1-methyl-2H-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-2-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 163898532) is 12-[6-(6-dibenzothiophen-1-yl-4-dibenzothiophen-4-yl-1-methyl-2H-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-2-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-(6-dibenzothiophen-1-yl-4-dibenzothiophen-4-yl-1-methyl-2H-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-2-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-(6-dibenzothiophen-1-yl-4-dibenzothiophen-4-yl-1-methyl-2H-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-2-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 CN1C(c2cccc3sc4ccccc4c23)=NC(c2cccc3c2sc2ccccc23)=NC1c1cc2ccc(-n3c4cc5ccccc5cc4c4ccc5ccccc5c43)cc2c2c1oc1ccccc12.

What is the InChIKey of 12-[6-(6-dibenzothiophen-1-yl-4-dibenzothiophen-4-yl-1-methyl-2H-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-2-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 QHUFZMQAPOAVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H38N4OS2/c1-67-63(47-22-13-27-56-57(47)46-20-8-11-26-55(46)70-56)65-62(48-23-12-21-44-42-18-7-10-25-54(42)71-61(44)48)66-64(67)51-33-39-28-30-40(35-49(39)58-45-19-6-9-24-53(45)69-60(51)58)68-52-34-38-16-3-2-15-37(38)32-50(52)43-31-29-36-14-4-5-17-41(36)59(43)68/h2-35,64H,1H3.

What are the key properties of 12-[6-(6-dibenzothiophen-1-yl-4-dibenzothiophen-4-yl-1-methyl-2H-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-2-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-(6-dibenzothiophen-1-yl-4-dibenzothiophen-4-yl-1-methyl-2H-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-2-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 943.17 g/mol, XLogP of 17.72, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[6-(6-dibenzothiophen-1-yl-4-dibenzothiophen-4-yl-1-methyl-2H-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-2-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 163898532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).