12-[2-[4-phenanthren-3-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-8-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 155378860

About 12-[2-[4-phenanthren-3-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-8-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-[2-[4-phenanthren-3-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-8-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 155378860) has the molecular formula C65H38N4O and a molecular weight of 891.05 g/mol. Its IUPAC name is 12-[2-[4-phenanthren-3-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-8-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-[2-[4-phenanthren-3-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-8-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: 155378860
• Molecular Formula: C65H38N4O
• Molecular Weight: 891.05 g/mol
• Exact Mass: 890.30
• IUPAC Name: 12-[2-[4-phenanthren-3-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-8-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(-c4ccc5ccc6ccccc6c5c4)nc(-c4ccc5ccc6oc7c(-n8c9cc%10ccccc%10cc9c9cc%10ccccc%10cc98)cccc7c6c5c4)n3)c2)cc1
• InChI: InChI=1S/C65H38N4O/c1-2-12-39(13-3-1)43-19-10-20-48(32-43)63-66-64(49-28-26-41-25-24-40-14-8-9-21-51(40)53(41)35-49)68-65(67-63)50-29-27-42-30-31-60-61(54(42)36-50)52-22-11-23-57(62(52)70-60)69-58-37-46-17-6-4-15-44(46)33-55(58)56-34-45-16-5-7-18-47(45)38-59(56)69/h1-38H
• InChIKey: PBDOSZHKAWKBMR-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-[2-[4-phenanthren-3-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-8-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-[2-[4-phenanthren-3-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-8-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 155378860) is 12-[2-[4-phenanthren-3-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-8-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-[2-[4-phenanthren-3-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-8-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-[2-[4-phenanthren-3-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-8-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(-c4ccc5ccc6ccccc6c5c4)nc(-c4ccc5ccc6oc7c(-n8c9cc%10ccccc%10cc9c9cc%10ccccc%10cc98)cccc7c6c5c4)n3)c2)cc1.

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

What are the key properties of 12-[2-[4-phenanthren-3-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-8-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-[2-[4-phenanthren-3-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-8-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-[2-[4-phenanthren-3-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-8-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 155378860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).