12-[1-[4,6-di(phenanthren-9-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

C63H36N4O — CID 164714809

About 12-[1-[4,6-di(phenanthren-9-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-[4,6-di(phenanthren-9-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 164714809) has the molecular formula C63H36N4O and a molecular weight of 865.01 g/mol. Its IUPAC name is 12-[1-[4,6-di(phenanthren-9-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-[4,6-di(phenanthren-9-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: 164714809
• Molecular Formula: C63H36N4O
• Molecular Weight: 865.01 g/mol
• Exact Mass: 864.29
• IUPAC Name: 12-[1-[4,6-di(phenanthren-9-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: c1ccc2cc3c(cc2c1)c1c2ccccc2ccc1n3-c1ccc(-c2nc(-c3cc4ccccc4c4ccccc34)nc(-c3cc4ccccc4c4ccccc34)n2)c2c1oc1ccccc12
• InChI: InChI=1S/C63H36N4O/c1-2-17-39-36-56-53(33-38(39)16-1)58-44-22-8-3-15-37(44)29-31-54(58)67(56)55-32-30-50(59-49-27-13-14-28-57(49)68-60(55)59)61-64-62(51-34-40-18-4-6-20-42(40)45-23-9-11-25-47(45)51)66-63(65-61)52-35-41-19-5-7-21-43(41)46-24-10-12-26-48(46)52/h1-36H
• InChIKey: OUNYYBHLOBCWHQ-UHFFFAOYSA-N
• XLogP: 16.79
• TPSA: 56.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	865.01
LogP ≤ 5	16.79
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-[4,6-di(phenanthren-9-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-[4,6-di(phenanthren-9-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 164714809) is 12-[1-[4,6-di(phenanthren-9-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-[4,6-di(phenanthren-9-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-[4,6-di(phenanthren-9-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 c1ccc2cc3c(cc2c1)c1c2ccccc2ccc1n3-c1ccc(-c2nc(-c3cc4ccccc4c4ccccc34)nc(-c3cc4ccccc4c4ccccc34)n2)c2c1oc1ccccc12.

What is the InChIKey of 12-[1-[4,6-di(phenanthren-9-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 OUNYYBHLOBCWHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H36N4O/c1-2-17-39-36-56-53(33-38(39)16-1)58-44-22-8-3-15-37(44)29-31-54(58)67(56)55-32-30-50(59-49-27-13-14-28-57(49)68-60(55)59)61-64-62(51-34-40-18-4-6-20-42(40)45-23-9-11-25-47(45)51)66-63(65-61)52-35-41-19-5-7-21-43(41)46-24-10-12-26-48(46)52/h1-36H.

What are the key properties of 12-[1-[4,6-di(phenanthren-9-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-[4,6-di(phenanthren-9-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 865.01 g/mol, XLogP of 16.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[1-[4,6-di(phenanthren-9-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 164714809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).