12-[2-[4-dibenzothiophen-1-yl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]dibenzofuran-4-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

C65H37N5OS — CID 166700437

About 12-[2-[4-dibenzothiophen-1-yl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]dibenzofuran-4-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-[2-[4-dibenzothiophen-1-yl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]dibenzofuran-4-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 166700437) has the molecular formula C65H37N5OS and a molecular weight of 936.11 g/mol. Its IUPAC name is 12-[2-[4-dibenzothiophen-1-yl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]dibenzofuran-4-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-[2-[4-dibenzothiophen-1-yl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]dibenzofuran-4-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: 166700437
• Molecular Formula: C65H37N5OS
• Molecular Weight: 936.11 g/mol
• Exact Mass: 935.27
• IUPAC Name: 12-[2-[4-dibenzothiophen-1-yl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]dibenzofuran-4-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: c1ccc(-n2c3ccccc3c3c(-c4nc(-c5cc(-n6c7cc8ccccc8cc7c7ccc8ccccc8c76)c6oc7ccccc7c6c5)nc(-c5cccc6sc7ccccc7c56)n4)cccc32)cc1
• InChI: InChI=1S/C65H37N5OS/c1-2-19-42(20-3-1)69-52-27-11-8-23-46(52)59-48(25-14-28-53(59)69)64-66-63(67-65(68-64)49-26-15-31-58-60(49)47-24-10-13-30-57(47)72-58)41-35-51-44-22-9-12-29-56(44)71-62(51)55(37-41)70-54-36-40-18-5-4-17-39(40)34-50(54)45-33-32-38-16-6-7-21-43(38)61(45)70/h1-37H
• InChIKey: OMDFQTBXMSUEFS-UHFFFAOYSA-N
• XLogP: 17.64
• TPSA: 61.67 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	936.11
LogP ≤ 5	17.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 12-[2-[4-dibenzothiophen-1-yl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]dibenzofuran-4-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-[2-[4-dibenzothiophen-1-yl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]dibenzofuran-4-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 166700437) is 12-[2-[4-dibenzothiophen-1-yl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]dibenzofuran-4-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-[2-[4-dibenzothiophen-1-yl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]dibenzofuran-4-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-[2-[4-dibenzothiophen-1-yl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]dibenzofuran-4-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 c1ccc(-n2c3ccccc3c3c(-c4nc(-c5cc(-n6c7cc8ccccc8cc7c7ccc8ccccc8c76)c6oc7ccccc7c6c5)nc(-c5cccc6sc7ccccc7c56)n4)cccc32)cc1.

What is the InChIKey of 12-[2-[4-dibenzothiophen-1-yl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]dibenzofuran-4-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 OMDFQTBXMSUEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H37N5OS/c1-2-19-42(20-3-1)69-52-27-11-8-23-46(52)59-48(25-14-28-53(59)69)64-66-63(67-65(68-64)49-26-15-31-58-60(49)47-24-10-13-30-57(47)72-58)41-35-51-44-22-9-12-29-56(44)71-62(51)55(37-41)70-54-36-40-18-5-4-17-39(40)34-50(54)45-33-32-38-16-6-7-21-43(38)61(45)70/h1-37H.

What are the key properties of 12-[2-[4-dibenzothiophen-1-yl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]dibenzofuran-4-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-[2-[4-dibenzothiophen-1-yl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]dibenzofuran-4-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 936.11 g/mol, XLogP of 17.64, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[2-[4-dibenzothiophen-1-yl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]dibenzofuran-4-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 166700437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).