12-[4-naphtho[2,3-b][1]benzofuran-2-yl-6-(3-phenylnaphthalen-1-yl)-1,3,5-triazin-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

C55H32N4O — CID 163919421

About 12-[4-naphtho[2,3-b][1]benzofuran-2-yl-6-(3-phenylnaphthalen-1-yl)-1,3,5-triazin-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

12-[4-naphtho[2,3-b][1]benzofuran-2-yl-6-(3-phenylnaphthalen-1-yl)-1,3,5-triazin-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (PubChem CID 163919421) has the molecular formula C55H32N4O and a molecular weight of 764.89 g/mol. Its IUPAC name is 12-[4-naphtho[2,3-b][1]benzofuran-2-yl-6-(3-phenylnaphthalen-1-yl)-1,3,5-triazin-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 12-[4-naphtho[2,3-b][1]benzofuran-2-yl-6-(3-phenylnaphthalen-1-yl)-1,3,5-triazin-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
• PubChem CID: 163919421
• Molecular Formula: C55H32N4O
• Molecular Weight: 764.89 g/mol
• Exact Mass: 764.26
• IUPAC Name: 12-[4-naphtho[2,3-b][1]benzofuran-2-yl-6-(3-phenylnaphthalen-1-yl)-1,3,5-triazin-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
• SMILES: c1ccc(-c2cc(-c3nc(-c4ccc5oc6cc7ccccc7cc6c5c4)nc(-n4c5ccc6ccccc6c5c5c6ccccc6ccc54)n3)c3ccccc3c2)cc1
• InChI: InChI=1S/C55H32N4O/c1-2-12-33(13-3-1)40-28-38-18-8-9-19-41(38)46(31-40)54-56-53(39-24-27-49-44(30-39)45-29-36-16-4-5-17-37(36)32-50(45)60-49)57-55(58-54)59-47-25-22-34-14-6-10-20-42(34)51(47)52-43-21-11-7-15-35(43)23-26-48(52)59/h1-32H
• InChIKey: QZCYJIFXZNBPES-UHFFFAOYSA-N
• XLogP: 14.48
• TPSA: 56.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.89
LogP ≤ 5	14.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 12-[4-naphtho[2,3-b][1]benzofuran-2-yl-6-(3-phenylnaphthalen-1-yl)-1,3,5-triazin-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

The IUPAC name of 12-[4-naphtho[2,3-b][1]benzofuran-2-yl-6-(3-phenylnaphthalen-1-yl)-1,3,5-triazin-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (CID 163919421) is 12-[4-naphtho[2,3-b][1]benzofuran-2-yl-6-(3-phenylnaphthalen-1-yl)-1,3,5-triazin-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.

What is the SMILES notation for 12-[4-naphtho[2,3-b][1]benzofuran-2-yl-6-(3-phenylnaphthalen-1-yl)-1,3,5-triazin-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

The canonical SMILES for 12-[4-naphtho[2,3-b][1]benzofuran-2-yl-6-(3-phenylnaphthalen-1-yl)-1,3,5-triazin-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is c1ccc(-c2cc(-c3nc(-c4ccc5oc6cc7ccccc7cc6c5c4)nc(-n4c5ccc6ccccc6c5c5c6ccccc6ccc54)n3)c3ccccc3c2)cc1.

What is the InChIKey of 12-[4-naphtho[2,3-b][1]benzofuran-2-yl-6-(3-phenylnaphthalen-1-yl)-1,3,5-triazin-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

The InChIKey is QZCYJIFXZNBPES-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H32N4O/c1-2-12-33(13-3-1)40-28-38-18-8-9-19-41(38)46(31-40)54-56-53(39-24-27-49-44(30-39)45-29-36-16-4-5-17-37(36)32-50(45)60-49)57-55(58-54)59-47-25-22-34-14-6-10-20-42(34)51(47)52-43-21-11-7-15-35(43)23-26-48(52)59/h1-32H.

What are the key properties of 12-[4-naphtho[2,3-b][1]benzofuran-2-yl-6-(3-phenylnaphthalen-1-yl)-1,3,5-triazin-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

12-[4-naphtho[2,3-b][1]benzofuran-2-yl-6-(3-phenylnaphthalen-1-yl)-1,3,5-triazin-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene has a molecular weight of 764.89 g/mol, XLogP of 14.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[4-naphtho[2,3-b][1]benzofuran-2-yl-6-(3-phenylnaphthalen-1-yl)-1,3,5-triazin-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is sourced from PubChem (CID 163919421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).