12-[9-[4-phenanthren-9-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[1,2-b][1]benzofuran-7-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

C65H38N4O — CID 166699225

About 12-[9-[4-phenanthren-9-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[1,2-b][1]benzofuran-7-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-phenanthren-9-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[1,2-b][1]benzofuran-7-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 166699225) has the molecular formula C65H38N4O and a molecular weight of 891.05 g/mol. Its IUPAC name is 12-[9-[4-phenanthren-9-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[1,2-b][1]benzofuran-7-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-phenanthren-9-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[1,2-b][1]benzofuran-7-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: 166699225
• Molecular Formula: C65H38N4O
• Molecular Weight: 891.05 g/mol
• Exact Mass: 890.30
• IUPAC Name: 12-[9-[4-phenanthren-9-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[1,2-b][1]benzofuran-7-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(-c2cccc(-c3nc(-c4cc(-n5c6cc7ccccc7cc6c6cc7ccccc7cc65)c5c(c4)oc4c6ccccc6ccc45)nc(-c4cc5ccccc5c5ccccc45)n3)c2)cc1
• InChI: InChI=1S/C65H38N4O/c1-2-15-39(16-3-1)41-23-14-24-47(31-41)63-66-64(68-65(67-63)56-34-46-22-9-10-25-49(46)51-27-12-13-28-52(51)56)48-37-59(61-53-30-29-40-17-8-11-26-50(40)62(53)70-60(61)38-48)69-57-35-44-20-6-4-18-42(44)32-54(57)55-33-43-19-5-7-21-45(43)36-58(55)69/h1-38H
• InChIKey: GOWUMESHABDJKT-UHFFFAOYSA-N
• XLogP: 17.30
• TPSA: 56.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	891.05
LogP ≤ 5	17.30
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-[9-[4-phenanthren-9-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[1,2-b][1]benzofuran-7-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-phenanthren-9-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[1,2-b][1]benzofuran-7-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 166699225) is 12-[9-[4-phenanthren-9-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[1,2-b][1]benzofuran-7-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-phenanthren-9-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[1,2-b][1]benzofuran-7-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-phenanthren-9-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[1,2-b][1]benzofuran-7-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(-c2cccc(-c3nc(-c4cc(-n5c6cc7ccccc7cc6c6cc7ccccc7cc65)c5c(c4)oc4c6ccccc6ccc45)nc(-c4cc5ccccc5c5ccccc45)n3)c2)cc1.

What is the InChIKey of 12-[9-[4-phenanthren-9-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[1,2-b][1]benzofuran-7-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 GOWUMESHABDJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H38N4O/c1-2-15-39(16-3-1)41-23-14-24-47(31-41)63-66-64(68-65(67-63)56-34-46-22-9-10-25-49(46)51-27-12-13-28-52(51)56)48-37-59(61-53-30-29-40-17-8-11-26-50(40)62(53)70-60(61)38-48)69-57-35-44-20-6-4-18-42(44)32-54(57)55-33-43-19-5-7-21-45(43)36-58(55)69/h1-38H.

What are the key properties of 12-[9-[4-phenanthren-9-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[1,2-b][1]benzofuran-7-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-phenanthren-9-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[1,2-b][1]benzofuran-7-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 891.05 g/mol, XLogP of 17.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[9-[4-phenanthren-9-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[1,2-b][1]benzofuran-7-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 166699225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).