12-[9-[4-naphthalen-1-yl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]naphtho[1,2-b][1]benzofuran-8-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

C67H39N5O — CID 166700266

About 12-[9-[4-naphthalen-1-yl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]naphtho[1,2-b][1]benzofuran-8-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-[9-[4-naphthalen-1-yl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]naphtho[1,2-b][1]benzofuran-8-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 166700266) has the molecular formula C67H39N5O and a molecular weight of 930.08 g/mol. Its IUPAC name is 12-[9-[4-naphthalen-1-yl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]naphtho[1,2-b][1]benzofuran-8-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-[9-[4-naphthalen-1-yl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]naphtho[1,2-b][1]benzofuran-8-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: 166700266
• Molecular Formula: C67H39N5O
• Molecular Weight: 930.08 g/mol
• Exact Mass: 929.32
• IUPAC Name: 12-[9-[4-naphthalen-1-yl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]naphtho[1,2-b][1]benzofuran-8-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: c1ccc(-n2c3ccccc3c3c(-c4nc(-c5cc6oc7c8ccccc8ccc7c6cc5-n5c6cc7ccccc7cc6c6cc7ccccc7cc65)nc(-c5cccc6ccccc56)n4)cccc32)cc1
• InChI: InChI=1S/C67H39N5O/c1-2-23-46(24-3-1)71-57-30-13-12-27-51(57)63-52(29-15-31-58(63)71)66-68-65(50-28-14-22-40-16-8-10-25-47(40)50)69-67(70-66)56-39-62-55(49-33-32-41-17-9-11-26-48(41)64(49)73-62)38-61(56)72-59-36-44-20-6-4-18-42(44)34-53(59)54-35-43-19-5-7-21-45(43)37-60(54)72/h1-39H
• InChIKey: PWXNYSIZVFTJNQ-UHFFFAOYSA-N
• XLogP: 17.58
• TPSA: 61.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	930.08
LogP ≤ 5	17.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 12-[9-[4-naphthalen-1-yl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]naphtho[1,2-b][1]benzofuran-8-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-[9-[4-naphthalen-1-yl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]naphtho[1,2-b][1]benzofuran-8-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 166700266) is 12-[9-[4-naphthalen-1-yl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]naphtho[1,2-b][1]benzofuran-8-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-[9-[4-naphthalen-1-yl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]naphtho[1,2-b][1]benzofuran-8-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-[9-[4-naphthalen-1-yl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]naphtho[1,2-b][1]benzofuran-8-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 c1ccc(-n2c3ccccc3c3c(-c4nc(-c5cc6oc7c8ccccc8ccc7c6cc5-n5c6cc7ccccc7cc6c6cc7ccccc7cc65)nc(-c5cccc6ccccc56)n4)cccc32)cc1.

What is the InChIKey of 12-[9-[4-naphthalen-1-yl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]naphtho[1,2-b][1]benzofuran-8-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 PWXNYSIZVFTJNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H39N5O/c1-2-23-46(24-3-1)71-57-30-13-12-27-51(57)63-52(29-15-31-58(63)71)66-68-65(50-28-14-22-40-16-8-10-25-47(40)50)69-67(70-66)56-39-62-55(49-33-32-41-17-9-11-26-48(41)64(49)73-62)38-61(56)72-59-36-44-20-6-4-18-42(44)34-53(59)54-35-43-19-5-7-21-45(43)37-60(54)72/h1-39H.

What are the key properties of 12-[9-[4-naphthalen-1-yl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]naphtho[1,2-b][1]benzofuran-8-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-[9-[4-naphthalen-1-yl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]naphtho[1,2-b][1]benzofuran-8-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 930.08 g/mol, XLogP of 17.58, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[9-[4-naphthalen-1-yl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]naphtho[1,2-b][1]benzofuran-8-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 166700266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).