14-[4-[4-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene

C54H32N4O — CID 129124541

About 14-[4-[4-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene

14-[4-[4-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene (PubChem CID 129124541) has the molecular formula C54H32N4O and a molecular weight of 752.88 g/mol. Its IUPAC name is 14-[4-[4-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 14-[4-[4-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
• PubChem CID: 129124541
• Molecular Formula: C54H32N4O
• Molecular Weight: 752.88 g/mol
• Exact Mass: 752.26
• IUPAC Name: 14-[4-[4-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
• SMILES: c1ccc2c(-c3nc(-c4ccc(-c5ccc(-c6nc7ccccc7c7c6ccc6c8ccccc8oc67)cc5)cc4)nc(-c4cccc5ccccc45)n3)cccc2c1
• InChI: InChI=1S/C54H32N4O/c1-3-15-39-35(11-1)13-9-19-43(39)53-56-52(57-54(58-53)44-20-10-14-36-12-2-4-16-40(36)44)38-29-25-34(26-30-38)33-23-27-37(28-24-33)50-46-32-31-42-41-17-6-8-22-48(41)59-51(42)49(46)45-18-5-7-21-47(45)55-50/h1-32H
• InChIKey: FTIBHTCIJWTCNW-UHFFFAOYSA-N
• XLogP: 14.11
• TPSA: 64.70 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.88
LogP ≤ 5	14.11
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 14-[4-[4-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene?

The IUPAC name of 14-[4-[4-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene (CID 129124541) is 14-[4-[4-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene.

What is the SMILES notation for 14-[4-[4-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene?

The canonical SMILES for 14-[4-[4-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene is c1ccc2c(-c3nc(-c4ccc(-c5ccc(-c6nc7ccccc7c7c6ccc6c8ccccc8oc67)cc5)cc4)nc(-c4cccc5ccccc45)n3)cccc2c1.

What is the InChIKey of 14-[4-[4-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene?

The InChIKey is FTIBHTCIJWTCNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H32N4O/c1-3-15-39-35(11-1)13-9-19-43(39)53-56-52(57-54(58-53)44-20-10-14-36-12-2-4-16-40(36)44)38-29-25-34(26-30-38)33-23-27-37(28-24-33)50-46-32-31-42-41-17-6-8-22-48(41)59-51(42)49(46)45-18-5-7-21-47(45)55-50/h1-32H.

What are the key properties of 14-[4-[4-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene?

14-[4-[4-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene has a molecular weight of 752.88 g/mol, XLogP of 14.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[4-[4-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene is sourced from PubChem (CID 129124541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).