12-[11-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-2-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

C63H36N4OS — CID 155382488

About 12-[11-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-2-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-[11-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-2-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 155382488) has the molecular formula C63H36N4OS and a molecular weight of 897.08 g/mol. Its IUPAC name is 12-[11-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-2-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-[11-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-2-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: 155382488
• Molecular Formula: C63H36N4OS
• Molecular Weight: 897.08 g/mol
• Exact Mass: 896.26
• IUPAC Name: 12-[11-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-2-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: c1ccc(-c2ccc(-c3nc(-c4cccc5c4sc4ccccc45)nc(-c4cccc5oc6ccc7ccc(-n8c9cc%10ccccc%10cc9c9c%10ccccc%10ccc98)cc7c6c45)n3)cc2)cc1
• InChI: InChI=1S/C63H36N4OS/c1-2-12-37(13-3-1)38-24-26-41(27-25-38)61-64-62(66-63(65-61)49-21-10-19-47-46-18-8-9-23-56(46)69-60(47)49)48-20-11-22-54-58(48)59-50-36-44(31-28-40(50)30-33-55(59)68-54)67-52-32-29-39-14-6-7-17-45(39)57(52)51-34-42-15-4-5-16-43(42)35-53(51)67/h1-36H
• InChIKey: LWBGFQOZBNGTNO-UHFFFAOYSA-N
• XLogP: 17.36
• TPSA: 56.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	897.08
LogP ≤ 5	17.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 12-[11-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-2-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-[11-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-2-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 155382488) is 12-[11-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-2-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-[11-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-2-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-[11-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-2-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 c1ccc(-c2ccc(-c3nc(-c4cccc5c4sc4ccccc45)nc(-c4cccc5oc6ccc7ccc(-n8c9cc%10ccccc%10cc9c9c%10ccccc%10ccc98)cc7c6c45)n3)cc2)cc1.

What is the InChIKey of 12-[11-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-2-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 LWBGFQOZBNGTNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H36N4OS/c1-2-12-37(13-3-1)38-24-26-41(27-25-38)61-64-62(66-63(65-61)49-21-10-19-47-46-18-8-9-23-56(46)69-60(47)49)48-20-11-22-54-58(48)59-50-36-44(31-28-40(50)30-33-55(59)68-54)67-52-32-29-39-14-6-7-17-45(39)57(52)51-34-42-15-4-5-16-43(42)35-53(51)67/h1-36H.

What are the key properties of 12-[11-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-2-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-[11-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-2-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 897.08 g/mol, XLogP of 17.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[11-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-2-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 155382488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).