12-[2-[4-phenanthren-2-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-8-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene

C65H38N4O — CID 155378859

About 12-[2-[4-phenanthren-2-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-8-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene

12-[2-[4-phenanthren-2-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-8-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene (PubChem CID 155378859) has the molecular formula C65H38N4O and a molecular weight of 891.05 g/mol. Its IUPAC name is 12-[2-[4-phenanthren-2-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-8-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 12-[2-[4-phenanthren-2-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-8-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene
• PubChem CID: 155378859
• Molecular Formula: C65H38N4O
• Molecular Weight: 891.05 g/mol
• Exact Mass: 890.30
• IUPAC Name: 12-[2-[4-phenanthren-2-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-8-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene
• SMILES: c1ccc(-c2cccc(-c3nc(-c4ccc5c(ccc6ccccc65)c4)nc(-c4ccc5ccc6oc7c(-n8c9cc%10ccccc%10cc9c9ccc%10ccccc%10c98)cccc7c6c5c4)n3)c2)cc1
• InChI: InChI=1S/C65H38N4O/c1-2-12-39(13-3-1)43-18-10-19-47(34-43)63-66-64(48-29-31-51-46(35-48)26-24-40-14-6-8-20-50(40)51)68-65(67-63)49-27-25-42-30-33-59-60(55(42)37-49)54-22-11-23-57(62(54)70-59)69-58-38-45-17-5-4-16-44(45)36-56(58)53-32-28-41-15-7-9-21-52(41)61(53)69/h1-38H
• InChIKey: UVNMWSDDJFNKFC-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-2-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-8-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene?

The IUPAC name of 12-[2-[4-phenanthren-2-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-8-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene (CID 155378859) is 12-[2-[4-phenanthren-2-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-8-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene.

What is the SMILES notation for 12-[2-[4-phenanthren-2-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-8-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene?

The canonical SMILES for 12-[2-[4-phenanthren-2-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-8-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene is c1ccc(-c2cccc(-c3nc(-c4ccc5c(ccc6ccccc65)c4)nc(-c4ccc5ccc6oc7c(-n8c9cc%10ccccc%10cc9c9ccc%10ccccc%10c98)cccc7c6c5c4)n3)c2)cc1.

What is the InChIKey of 12-[2-[4-phenanthren-2-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-8-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene?

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

What are the key properties of 12-[2-[4-phenanthren-2-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-8-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene?

12-[2-[4-phenanthren-2-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-8-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-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-2-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-8-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene is sourced from PubChem (CID 155378859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).