12-[6-(4-dibenzothiophen-1-yl-6-dibenzothiophen-4-yl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene

C63H34N4OS2 — CID 163866220

About 12-[6-(4-dibenzothiophen-1-yl-6-dibenzothiophen-4-yl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene

12-[6-(4-dibenzothiophen-1-yl-6-dibenzothiophen-4-yl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene (PubChem CID 163866220) has the molecular formula C63H34N4OS2 and a molecular weight of 927.13 g/mol. Its IUPAC name is 12-[6-(4-dibenzothiophen-1-yl-6-dibenzothiophen-4-yl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene.

Molecular Properties

• Compound Name: 12-[6-(4-dibenzothiophen-1-yl-6-dibenzothiophen-4-yl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
• PubChem CID: 163866220
• Molecular Formula: C63H34N4OS2
• Molecular Weight: 927.13 g/mol
• Exact Mass: 926.22
• IUPAC Name: 12-[6-(4-dibenzothiophen-1-yl-6-dibenzothiophen-4-yl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
• SMILES: c1ccc2cc3c(cc2c1)c1cc2ccccc2cc1n3-c1ccc2cc(-c3nc(-c4cccc5c4sc4ccccc45)nc(-c4cccc5sc6ccccc6c45)n3)c3oc4ccccc4c3c2c1
• InChI: InChI=1S/C63H34N4OS2/c1-3-15-37-32-51-48(29-35(37)13-1)49-30-36-14-2-4-16-38(36)33-52(49)67(51)40-28-27-39-31-50(59-58(47(39)34-40)43-18-5-8-23-53(43)68-59)63-65-61(45-21-12-26-56-57(45)44-19-7-10-25-55(44)69-56)64-62(66-63)46-22-11-20-42-41-17-6-9-24-54(41)70-60(42)46/h1-34H
• InChIKey: PGVYOLLMOVKKME-UHFFFAOYSA-N
• XLogP: 18.06
• TPSA: 56.74 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	927.13
LogP ≤ 5	18.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 12-[6-(4-dibenzothiophen-1-yl-6-dibenzothiophen-4-yl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene?

The IUPAC name of 12-[6-(4-dibenzothiophen-1-yl-6-dibenzothiophen-4-yl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene (CID 163866220) is 12-[6-(4-dibenzothiophen-1-yl-6-dibenzothiophen-4-yl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene.

What is the SMILES notation for 12-[6-(4-dibenzothiophen-1-yl-6-dibenzothiophen-4-yl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene?

The canonical SMILES for 12-[6-(4-dibenzothiophen-1-yl-6-dibenzothiophen-4-yl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene is c1ccc2cc3c(cc2c1)c1cc2ccccc2cc1n3-c1ccc2cc(-c3nc(-c4cccc5c4sc4ccccc45)nc(-c4cccc5sc6ccccc6c45)n3)c3oc4ccccc4c3c2c1.

What is the InChIKey of 12-[6-(4-dibenzothiophen-1-yl-6-dibenzothiophen-4-yl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene?

The InChIKey is PGVYOLLMOVKKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H34N4OS2/c1-3-15-37-32-51-48(29-35(37)13-1)49-30-36-14-2-4-16-38(36)33-52(49)67(51)40-28-27-39-31-50(59-58(47(39)34-40)43-18-5-8-23-53(43)68-59)63-65-61(45-21-12-26-56-57(45)44-19-7-10-25-55(44)69-56)64-62(66-63)46-22-11-20-42-41-17-6-9-24-54(41)70-60(42)46/h1-34H.

What are the key properties of 12-[6-(4-dibenzothiophen-1-yl-6-dibenzothiophen-4-yl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene?

12-[6-(4-dibenzothiophen-1-yl-6-dibenzothiophen-4-yl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene has a molecular weight of 927.13 g/mol, XLogP of 18.06, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[6-(4-dibenzothiophen-1-yl-6-dibenzothiophen-4-yl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene is sourced from PubChem (CID 163866220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).