12-[1-[4-(4a-methyl-10aH-phenanthren-2-yl)-6-phenanthren-2-yl-1,3,5-triazin-2-yl]dibenzofuran-4-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

C64H40N4O — CID 167043611

About 12-[1-[4-(4a-methyl-10aH-phenanthren-2-yl)-6-phenanthren-2-yl-1,3,5-triazin-2-yl]dibenzofuran-4-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-[1-[4-(4a-methyl-10aH-phenanthren-2-yl)-6-phenanthren-2-yl-1,3,5-triazin-2-yl]dibenzofuran-4-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 167043611) has the molecular formula C64H40N4O and a molecular weight of 881.05 g/mol. Its IUPAC name is 12-[1-[4-(4a-methyl-10aH-phenanthren-2-yl)-6-phenanthren-2-yl-1,3,5-triazin-2-yl]dibenzofuran-4-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-[1-[4-(4a-methyl-10aH-phenanthren-2-yl)-6-phenanthren-2-yl-1,3,5-triazin-2-yl]dibenzofuran-4-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: 167043611
• Molecular Formula: C64H40N4O
• Molecular Weight: 881.05 g/mol
• Exact Mass: 880.32
• IUPAC Name: 12-[1-[4-(4a-methyl-10aH-phenanthren-2-yl)-6-phenanthren-2-yl-1,3,5-triazin-2-yl]dibenzofuran-4-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: CC12C=CC(c3nc(-c4ccc5c(ccc6ccccc65)c4)nc(-c4ccc(-n5c6cc7ccccc7cc6c6c7ccccc7ccc65)c5oc6ccccc6c45)n3)=CC1C=Cc1ccccc12
• InChI: InChI=1S/C64H40N4O/c1-64-33-32-45(35-46(64)27-24-40-14-6-10-20-53(40)64)62-65-61(44-25-28-48-43(34-44)23-22-38-12-4-7-17-47(38)48)66-63(67-62)51-29-31-55(60-59(51)50-19-9-11-21-57(50)69-60)68-54-30-26-39-13-5-8-18-49(39)58(54)52-36-41-15-2-3-16-42(41)37-56(52)68/h2-37,46H,1H3
• InChIKey: FEZDRMLMFIEABP-UHFFFAOYSA-N
• XLogP: 16.37
• TPSA: 56.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	881.05
LogP ≤ 5	16.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 12-[1-[4-(4a-methyl-10aH-phenanthren-2-yl)-6-phenanthren-2-yl-1,3,5-triazin-2-yl]dibenzofuran-4-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-[1-[4-(4a-methyl-10aH-phenanthren-2-yl)-6-phenanthren-2-yl-1,3,5-triazin-2-yl]dibenzofuran-4-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 167043611) is 12-[1-[4-(4a-methyl-10aH-phenanthren-2-yl)-6-phenanthren-2-yl-1,3,5-triazin-2-yl]dibenzofuran-4-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-[1-[4-(4a-methyl-10aH-phenanthren-2-yl)-6-phenanthren-2-yl-1,3,5-triazin-2-yl]dibenzofuran-4-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-[1-[4-(4a-methyl-10aH-phenanthren-2-yl)-6-phenanthren-2-yl-1,3,5-triazin-2-yl]dibenzofuran-4-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 CC12C=CC(c3nc(-c4ccc5c(ccc6ccccc65)c4)nc(-c4ccc(-n5c6cc7ccccc7cc6c6c7ccccc7ccc65)c5oc6ccccc6c45)n3)=CC1C=Cc1ccccc12.

What is the InChIKey of 12-[1-[4-(4a-methyl-10aH-phenanthren-2-yl)-6-phenanthren-2-yl-1,3,5-triazin-2-yl]dibenzofuran-4-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 FEZDRMLMFIEABP-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H40N4O/c1-64-33-32-45(35-46(64)27-24-40-14-6-10-20-53(40)64)62-65-61(44-25-28-48-43(34-44)23-22-38-12-4-7-17-47(38)48)66-63(67-62)51-29-31-55(60-59(51)50-19-9-11-21-57(50)69-60)68-54-30-26-39-13-5-8-18-49(39)58(54)52-36-41-15-2-3-16-42(41)37-56(52)68/h2-37,46H,1H3.

What are the key properties of 12-[1-[4-(4a-methyl-10aH-phenanthren-2-yl)-6-phenanthren-2-yl-1,3,5-triazin-2-yl]dibenzofuran-4-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-[1-[4-(4a-methyl-10aH-phenanthren-2-yl)-6-phenanthren-2-yl-1,3,5-triazin-2-yl]dibenzofuran-4-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 881.05 g/mol, XLogP of 16.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[1-[4-(4a-methyl-10aH-phenanthren-2-yl)-6-phenanthren-2-yl-1,3,5-triazin-2-yl]dibenzofuran-4-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 167043611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).