2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene

C58H36N4O — CID 155246240

About 2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene

2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene (PubChem CID 155246240) has the molecular formula C58H36N4O and a molecular weight of 804.95 g/mol. Its IUPAC name is 2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
• PubChem CID: 155246240
• Molecular Formula: C58H36N4O
• Molecular Weight: 804.95 g/mol
• Exact Mass: 804.29
• IUPAC Name: 2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
• SMILES: c1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccc(-c5c6c(cc7c(-c8ccccc8)nc8ccccc8c57)oc5ccccc56)cc4)n3)cc2)cc1
• InChI: InChI=1S/C58H36N4O/c1-4-14-37(15-5-1)39-24-30-43(31-25-39)56-60-57(44-32-26-40(27-33-44)38-16-6-2-7-17-38)62-58(61-56)45-34-28-41(29-35-45)52-53-46-20-10-12-22-49(46)59-55(42-18-8-3-9-19-42)48(53)36-51-54(52)47-21-11-13-23-50(47)63-51/h1-36H
• InChIKey: PWEOGIGDBOKSQF-UHFFFAOYSA-N
• XLogP: 15.14
• TPSA: 64.70 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.95
LogP ≤ 5	15.14
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 2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

The IUPAC name of 2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene (CID 155246240) is 2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene.

What is the SMILES notation for 2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

The canonical SMILES for 2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene is c1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccc(-c5c6c(cc7c(-c8ccccc8)nc8ccccc8c57)oc5ccccc56)cc4)n3)cc2)cc1.

What is the InChIKey of 2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

The InChIKey is PWEOGIGDBOKSQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H36N4O/c1-4-14-37(15-5-1)39-24-30-43(31-25-39)56-60-57(44-32-26-40(27-33-44)38-16-6-2-7-17-38)62-58(61-56)45-34-28-41(29-35-45)52-53-46-20-10-12-22-49(46)59-55(42-18-8-3-9-19-42)48(53)36-51-54(52)47-21-11-13-23-50(47)63-51/h1-36H.

What are the key properties of 2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene has a molecular weight of 804.95 g/mol, XLogP of 15.14, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene is sourced from PubChem (CID 155246240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).