12-[2-[4,6-di(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

C63H36N4O — CID 166700819

About 12-[2-[4,6-di(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-[2-[4,6-di(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 166700819) has the molecular formula C63H36N4O and a molecular weight of 865.01 g/mol. Its IUPAC name is 12-[2-[4,6-di(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-[2-[4,6-di(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: 166700819
• Molecular Formula: C63H36N4O
• Molecular Weight: 865.01 g/mol
• Exact Mass: 864.29
• IUPAC Name: 12-[2-[4,6-di(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: c1ccc2cc3c(cc2c1)c1c2ccccc2ccc1n3-c1cc(-c2nc(-c3ccc4c(ccc5ccccc54)c3)nc(-c3ccc4c(ccc5ccccc54)c3)n2)cc2c1oc1ccccc12
• InChI: InChI=1S/C63H36N4O/c1-2-15-41-35-56-54(33-40(41)14-1)59-51-18-8-5-13-39(51)27-30-55(59)67(56)57-36-46(34-53-52-19-9-10-20-58(52)68-60(53)57)63-65-61(44-25-28-49-42(31-44)23-21-37-11-3-6-16-47(37)49)64-62(66-63)45-26-29-50-43(32-45)24-22-38-12-4-7-17-48(38)50/h1-36H
• InChIKey: WSNKGWCXYHATPE-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-[2-[4,6-di(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-[2-[4,6-di(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 166700819) is 12-[2-[4,6-di(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-[2-[4,6-di(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-[2-[4,6-di(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 c1ccc2cc3c(cc2c1)c1c2ccccc2ccc1n3-c1cc(-c2nc(-c3ccc4c(ccc5ccccc54)c3)nc(-c3ccc4c(ccc5ccccc54)c3)n2)cc2c1oc1ccccc12.

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

What are the key properties of 12-[2-[4,6-di(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-[2-[4,6-di(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 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-[2-[4,6-di(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 166700819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).