12-[3-[4-naphthalen-1-yl-6-[9-(1-phenylpropan-2-yl)-9H-fluoren-2-yl]-1,3,5-triazin-2-yl]dibenzothiophen-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

C67H44N4S — CID 155034918

About 12-[3-[4-naphthalen-1-yl-6-[9-(1-phenylpropan-2-yl)-9H-fluoren-2-yl]-1,3,5-triazin-2-yl]dibenzothiophen-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-[3-[4-naphthalen-1-yl-6-[9-(1-phenylpropan-2-yl)-9H-fluoren-2-yl]-1,3,5-triazin-2-yl]dibenzothiophen-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 155034918) has the molecular formula C67H44N4S and a molecular weight of 937.18 g/mol. Its IUPAC name is 12-[3-[4-naphthalen-1-yl-6-[9-(1-phenylpropan-2-yl)-9H-fluoren-2-yl]-1,3,5-triazin-2-yl]dibenzothiophen-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-[3-[4-naphthalen-1-yl-6-[9-(1-phenylpropan-2-yl)-9H-fluoren-2-yl]-1,3,5-triazin-2-yl]dibenzothiophen-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: 155034918
• Molecular Formula: C67H44N4S
• Molecular Weight: 937.18 g/mol
• Exact Mass: 936.33
• IUPAC Name: 12-[3-[4-naphthalen-1-yl-6-[9-(1-phenylpropan-2-yl)-9H-fluoren-2-yl]-1,3,5-triazin-2-yl]dibenzothiophen-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: CC(Cc1ccccc1)C1c2ccccc2-c2ccc(-c3nc(-c4cc5sc6ccccc6c5cc4-n4c5cc6ccccc6cc5c5c6ccccc6ccc54)nc(-c4cccc5ccccc45)n3)cc21
• InChI: InChI=1S/C67H44N4S/c1-40(34-41-16-3-2-4-17-41)63-52-27-12-11-25-49(52)50-32-30-46(36-55(50)63)65-68-66(53-28-15-22-42-18-7-9-23-47(42)53)70-67(69-65)57-39-62-54(51-26-13-14-29-61(51)72-62)38-60(57)71-58-33-31-43-19-8-10-24-48(43)64(58)56-35-44-20-5-6-21-45(44)37-59(56)71/h2-33,35-40,63H,34H2,1H3
• InChIKey: QYCQWBWVSKBXIW-UHFFFAOYSA-N
• XLogP: 17.79
• TPSA: 43.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	937.18
LogP ≤ 5	17.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 12-[3-[4-naphthalen-1-yl-6-[9-(1-phenylpropan-2-yl)-9H-fluoren-2-yl]-1,3,5-triazin-2-yl]dibenzothiophen-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-[3-[4-naphthalen-1-yl-6-[9-(1-phenylpropan-2-yl)-9H-fluoren-2-yl]-1,3,5-triazin-2-yl]dibenzothiophen-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 155034918) is 12-[3-[4-naphthalen-1-yl-6-[9-(1-phenylpropan-2-yl)-9H-fluoren-2-yl]-1,3,5-triazin-2-yl]dibenzothiophen-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-[3-[4-naphthalen-1-yl-6-[9-(1-phenylpropan-2-yl)-9H-fluoren-2-yl]-1,3,5-triazin-2-yl]dibenzothiophen-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-[3-[4-naphthalen-1-yl-6-[9-(1-phenylpropan-2-yl)-9H-fluoren-2-yl]-1,3,5-triazin-2-yl]dibenzothiophen-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 CC(Cc1ccccc1)C1c2ccccc2-c2ccc(-c3nc(-c4cc5sc6ccccc6c5cc4-n4c5cc6ccccc6cc5c5c6ccccc6ccc54)nc(-c4cccc5ccccc45)n3)cc21.

What is the InChIKey of 12-[3-[4-naphthalen-1-yl-6-[9-(1-phenylpropan-2-yl)-9H-fluoren-2-yl]-1,3,5-triazin-2-yl]dibenzothiophen-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 QYCQWBWVSKBXIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H44N4S/c1-40(34-41-16-3-2-4-17-41)63-52-27-12-11-25-49(52)50-32-30-46(36-55(50)63)65-68-66(53-28-15-22-42-18-7-9-23-47(42)53)70-67(69-65)57-39-62-54(51-26-13-14-29-61(51)72-62)38-60(57)71-58-33-31-43-19-8-10-24-48(43)64(58)56-35-44-20-5-6-21-45(44)37-59(56)71/h2-33,35-40,63H,34H2,1H3.

What are the key properties of 12-[3-[4-naphthalen-1-yl-6-[9-(1-phenylpropan-2-yl)-9H-fluoren-2-yl]-1,3,5-triazin-2-yl]dibenzothiophen-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-[3-[4-naphthalen-1-yl-6-[9-(1-phenylpropan-2-yl)-9H-fluoren-2-yl]-1,3,5-triazin-2-yl]dibenzothiophen-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 937.18 g/mol, XLogP of 17.79, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[3-[4-naphthalen-1-yl-6-[9-(1-phenylpropan-2-yl)-9H-fluoren-2-yl]-1,3,5-triazin-2-yl]dibenzothiophen-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 155034918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).