14-[4-(10-pyridin-3-ylanthracen-9-yl)phenyl]-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene

C39H23N3O — CID 155771389

About 14-[4-(10-pyridin-3-ylanthracen-9-yl)phenyl]-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene

14-[4-(10-pyridin-3-ylanthracen-9-yl)phenyl]-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene (PubChem CID 155771389) has the molecular formula C39H23N3O and a molecular weight of 549.63 g/mol. Its IUPAC name is 14-[4-(10-pyridin-3-ylanthracen-9-yl)phenyl]-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene.

Molecular Properties

• Compound Name: 14-[4-(10-pyridin-3-ylanthracen-9-yl)phenyl]-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene
• PubChem CID: 155771389
• Molecular Formula: C39H23N3O
• Molecular Weight: 549.63 g/mol
• Exact Mass: 549.18
• IUPAC Name: 14-[4-(10-pyridin-3-ylanthracen-9-yl)phenyl]-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene
• SMILES: c1cncc(-c2c3ccccc3c(-c3ccc(-c4cnc5c(n4)oc4ccc6ccccc6c45)cc3)c3ccccc23)c1
• InChI: InChI=1S/C39H23N3O/c1-2-10-28-24(8-1)19-20-34-37(28)38-39(43-34)42-33(23-41-38)25-15-17-26(18-16-25)35-29-11-3-5-13-31(29)36(27-9-7-21-40-22-27)32-14-6-4-12-30(32)35/h1-23H
• InChIKey: TZLPEQDOHDHGPR-UHFFFAOYSA-N
• XLogP: 10.23
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.63
LogP ≤ 5	10.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 14-[4-(10-pyridin-3-ylanthracen-9-yl)phenyl]-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene?

The IUPAC name of 14-[4-(10-pyridin-3-ylanthracen-9-yl)phenyl]-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene (CID 155771389) is 14-[4-(10-pyridin-3-ylanthracen-9-yl)phenyl]-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene.

What is the SMILES notation for 14-[4-(10-pyridin-3-ylanthracen-9-yl)phenyl]-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene?

The canonical SMILES for 14-[4-(10-pyridin-3-ylanthracen-9-yl)phenyl]-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene is c1cncc(-c2c3ccccc3c(-c3ccc(-c4cnc5c(n4)oc4ccc6ccccc6c45)cc3)c3ccccc23)c1.

What is the InChIKey of 14-[4-(10-pyridin-3-ylanthracen-9-yl)phenyl]-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene?

The InChIKey is TZLPEQDOHDHGPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H23N3O/c1-2-10-28-24(8-1)19-20-34-37(28)38-39(43-34)42-33(23-41-38)25-15-17-26(18-16-25)35-29-11-3-5-13-31(29)36(27-9-7-21-40-22-27)32-14-6-4-12-30(32)35/h1-23H.

What are the key properties of 14-[4-(10-pyridin-3-ylanthracen-9-yl)phenyl]-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene?

14-[4-(10-pyridin-3-ylanthracen-9-yl)phenyl]-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene has a molecular weight of 549.63 g/mol, XLogP of 10.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[4-(10-pyridin-3-ylanthracen-9-yl)phenyl]-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene is sourced from PubChem (CID 155771389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).