12-[4-(4-dibenzothiophen-1-yl-6-naphthalen-1-yl-1,3,5-triazin-2-yl)naphtho[2,3-b][1]benzofuran-1-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 155040198

About 12-[4-(4-dibenzothiophen-1-yl-6-naphthalen-1-yl-1,3,5-triazin-2-yl)naphtho[2,3-b][1]benzofuran-1-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-[4-(4-dibenzothiophen-1-yl-6-naphthalen-1-yl-1,3,5-triazin-2-yl)naphtho[2,3-b][1]benzofuran-1-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 155040198) has the molecular formula C61H34N4OS and a molecular weight of 871.04 g/mol. Its IUPAC name is 12-[4-(4-dibenzothiophen-1-yl-6-naphthalen-1-yl-1,3,5-triazin-2-yl)naphtho[2,3-b][1]benzofuran-1-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-[4-(4-dibenzothiophen-1-yl-6-naphthalen-1-yl-1,3,5-triazin-2-yl)naphtho[2,3-b][1]benzofuran-1-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: 155040198
• Molecular Formula: C61H34N4OS
• Molecular Weight: 871.04 g/mol
• Exact Mass: 870.25
• IUPAC Name: 12-[4-(4-dibenzothiophen-1-yl-6-naphthalen-1-yl-1,3,5-triazin-2-yl)naphtho[2,3-b][1]benzofuran-1-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: c1ccc2cc3c(cc2c1)oc1c(-c2nc(-c4cccc5ccccc45)nc(-c4cccc5sc6ccccc6c45)n2)ccc(-n2c4cc5ccccc5cc4c4c5ccccc5ccc42)c13
• InChI: InChI=1S/C61H34N4OS/c1-3-17-39-33-51-47(31-37(39)15-1)55-42-21-8-6-14-36(42)27-29-49(55)65(51)50-30-28-46(58-57(50)48-32-38-16-2-4-18-40(38)34-52(48)66-58)61-63-59(43-23-11-19-35-13-5-7-20-41(35)43)62-60(64-61)45-24-12-26-54-56(45)44-22-9-10-25-53(44)67-54/h1-34H
• InChIKey: FFASVMXPWPSYNK-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-[4-(4-dibenzothiophen-1-yl-6-naphthalen-1-yl-1,3,5-triazin-2-yl)naphtho[2,3-b][1]benzofuran-1-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-[4-(4-dibenzothiophen-1-yl-6-naphthalen-1-yl-1,3,5-triazin-2-yl)naphtho[2,3-b][1]benzofuran-1-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 155040198) is 12-[4-(4-dibenzothiophen-1-yl-6-naphthalen-1-yl-1,3,5-triazin-2-yl)naphtho[2,3-b][1]benzofuran-1-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-[4-(4-dibenzothiophen-1-yl-6-naphthalen-1-yl-1,3,5-triazin-2-yl)naphtho[2,3-b][1]benzofuran-1-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-[4-(4-dibenzothiophen-1-yl-6-naphthalen-1-yl-1,3,5-triazin-2-yl)naphtho[2,3-b][1]benzofuran-1-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 c1ccc2cc3c(cc2c1)oc1c(-c2nc(-c4cccc5ccccc45)nc(-c4cccc5sc6ccccc6c45)n2)ccc(-n2c4cc5ccccc5cc4c4c5ccccc5ccc42)c13.

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

What are the key properties of 12-[4-(4-dibenzothiophen-1-yl-6-naphthalen-1-yl-1,3,5-triazin-2-yl)naphtho[2,3-b][1]benzofuran-1-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-[4-(4-dibenzothiophen-1-yl-6-naphthalen-1-yl-1,3,5-triazin-2-yl)naphtho[2,3-b][1]benzofuran-1-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-[4-(4-dibenzothiophen-1-yl-6-naphthalen-1-yl-1,3,5-triazin-2-yl)naphtho[2,3-b][1]benzofuran-1-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 155040198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).