14-[3-[4-(4,6-dipyridin-3-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

C44H26N6O — CID 129123662

About 14-[3-[4-(4,6-dipyridin-3-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-[3-[4-(4,6-dipyridin-3-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 129123662) has the molecular formula C44H26N6O and a molecular weight of 654.73 g/mol. Its IUPAC name is 14-[3-[4-(4,6-dipyridin-3-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-[3-[4-(4,6-dipyridin-3-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: 129123662
• Molecular Formula: C44H26N6O
• Molecular Weight: 654.73 g/mol
• Exact Mass: 654.22
• IUPAC Name: 14-[3-[4-(4,6-dipyridin-3-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: c1cncc(-c2nc(-c3ccc(-c4cccc(-c5nc6ccccc6c6c5ccc5c7ccccc7oc56)c4)cc3)nc(-c3cccnc3)n2)c1
• InChI: InChI=1S/C44H26N6O/c1-3-14-37-35(13-1)39-36(21-20-34-33-12-2-4-15-38(33)51-41(34)39)40(47-37)30-9-5-8-29(24-30)27-16-18-28(19-17-27)42-48-43(31-10-6-22-45-25-31)50-44(49-42)32-11-7-23-46-26-32/h1-26H
• InChIKey: VIYAATHMVKTKPH-UHFFFAOYSA-N
• XLogP: 10.60
• TPSA: 90.48 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.73
LogP ≤ 5	10.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 14-[3-[4-(4,6-dipyridin-3-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-[3-[4-(4,6-dipyridin-3-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 129123662) is 14-[3-[4-(4,6-dipyridin-3-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-[3-[4-(4,6-dipyridin-3-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-[3-[4-(4,6-dipyridin-3-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 c1cncc(-c2nc(-c3ccc(-c4cccc(-c5nc6ccccc6c6c5ccc5c7ccccc7oc56)c4)cc3)nc(-c3cccnc3)n2)c1.

What is the InChIKey of 14-[3-[4-(4,6-dipyridin-3-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 VIYAATHMVKTKPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N6O/c1-3-14-37-35(13-1)39-36(21-20-34-33-12-2-4-15-38(33)51-41(34)39)40(47-37)30-9-5-8-29(24-30)27-16-18-28(19-17-27)42-48-43(31-10-6-22-45-25-31)50-44(49-42)32-11-7-23-46-26-32/h1-26H.

What are the key properties of 14-[3-[4-(4,6-dipyridin-3-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-[3-[4-(4,6-dipyridin-3-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 654.73 g/mol, XLogP of 10.60, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[3-[4-(4,6-dipyridin-3-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 129123662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).