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

C69H39N5OS — CID 163831115

About 12-[6-[4-dibenzothiophen-4-yl-6-(9-phenylcarbazol-1-yl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-3-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-[4-dibenzothiophen-4-yl-6-(9-phenylcarbazol-1-yl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-3-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 163831115) has the molecular formula C69H39N5OS and a molecular weight of 986.17 g/mol. Its IUPAC name is 12-[6-[4-dibenzothiophen-4-yl-6-(9-phenylcarbazol-1-yl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-3-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-[4-dibenzothiophen-4-yl-6-(9-phenylcarbazol-1-yl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-3-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: 163831115
• Molecular Formula: C69H39N5OS
• Molecular Weight: 986.17 g/mol
• Exact Mass: 985.29
• IUPAC Name: 12-[6-[4-dibenzothiophen-4-yl-6-(9-phenylcarbazol-1-yl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-3-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(-n2c3ccccc3c3cccc(-c4nc(-c5cc6cc(-n7c8cc9ccccc9cc8c8ccc9ccccc9c87)ccc6c6c5oc5ccccc56)nc(-c5cccc6c5sc5ccccc56)n4)c32)cc1
• InChI: InChI=1S/C69H39N5OS/c1-2-19-44(20-3-1)73-58-29-11-8-22-48(58)50-25-14-27-54(64(50)73)67-70-68(55-28-15-26-52-49-23-10-13-31-61(49)76-66(52)55)72-69(71-67)57-38-43-36-45(33-35-46(43)62-53-24-9-12-30-60(53)75-65(57)62)74-59-39-42-18-5-4-17-41(42)37-56(59)51-34-32-40-16-6-7-21-47(40)63(51)74/h1-39H
• InChIKey: ODSNPPXPFJIPAL-UHFFFAOYSA-N
• XLogP: 18.79
• TPSA: 61.67 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	986.17
LogP ≤ 5	18.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 12-[6-[4-dibenzothiophen-4-yl-6-(9-phenylcarbazol-1-yl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-3-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-[4-dibenzothiophen-4-yl-6-(9-phenylcarbazol-1-yl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-3-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 163831115) is 12-[6-[4-dibenzothiophen-4-yl-6-(9-phenylcarbazol-1-yl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-3-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-[4-dibenzothiophen-4-yl-6-(9-phenylcarbazol-1-yl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-3-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-[4-dibenzothiophen-4-yl-6-(9-phenylcarbazol-1-yl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-3-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(-n2c3ccccc3c3cccc(-c4nc(-c5cc6cc(-n7c8cc9ccccc9cc8c8ccc9ccccc9c87)ccc6c6c5oc5ccccc56)nc(-c5cccc6c5sc5ccccc56)n4)c32)cc1.

What is the InChIKey of 12-[6-[4-dibenzothiophen-4-yl-6-(9-phenylcarbazol-1-yl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-3-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 ODSNPPXPFJIPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H39N5OS/c1-2-19-44(20-3-1)73-58-29-11-8-22-48(58)50-25-14-27-54(64(50)73)67-70-68(55-28-15-26-52-49-23-10-13-31-61(49)76-66(52)55)72-69(71-67)57-38-43-36-45(33-35-46(43)62-53-24-9-12-30-60(53)75-65(57)62)74-59-39-42-18-5-4-17-41(42)37-56(59)51-34-32-40-16-6-7-21-47(40)63(51)74/h1-39H.

What are the key properties of 12-[6-[4-dibenzothiophen-4-yl-6-(9-phenylcarbazol-1-yl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-3-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-[4-dibenzothiophen-4-yl-6-(9-phenylcarbazol-1-yl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-3-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 986.17 g/mol, XLogP of 18.79, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[6-[4-dibenzothiophen-4-yl-6-(9-phenylcarbazol-1-yl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-3-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 163831115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).