15-ethyl-8-phenyl-4-(10-pyridin-3-ylanthracen-9-yl)-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene

C40H28N4 — CID 122492960

About 15-ethyl-8-phenyl-4-(10-pyridin-3-ylanthracen-9-yl)-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene

15-ethyl-8-phenyl-4-(10-pyridin-3-ylanthracen-9-yl)-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene (PubChem CID 122492960) has the molecular formula C40H28N4 and a molecular weight of 564.69 g/mol. Its IUPAC name is 15-ethyl-8-phenyl-4-(10-pyridin-3-ylanthracen-9-yl)-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene.

Molecular Properties

• Compound Name: 15-ethyl-8-phenyl-4-(10-pyridin-3-ylanthracen-9-yl)-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene
• PubChem CID: 122492960
• Molecular Formula: C40H28N4
• Molecular Weight: 564.69 g/mol
• Exact Mass: 564.23
• IUPAC Name: 15-ethyl-8-phenyl-4-(10-pyridin-3-ylanthracen-9-yl)-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene
• SMILES: CCc1nc2cccc3c2n1-c1cc(-c2c4ccccc4c(-c4cccnc4)c4ccccc24)ccc1N3c1ccccc1
• InChI: InChI=1S/C40H28N4/c1-2-37-42-33-19-10-20-35-40(33)44(37)36-24-26(21-22-34(36)43(35)28-13-4-3-5-14-28)38-29-15-6-8-17-31(29)39(27-12-11-23-41-25-27)32-18-9-7-16-30(32)38/h3-25H,2H2,1H3
• InChIKey: RAYWMLLSQIHMRY-UHFFFAOYSA-N
• XLogP: 10.41
• TPSA: 33.95 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.69
LogP ≤ 5	10.41
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 15-ethyl-8-phenyl-4-(10-pyridin-3-ylanthracen-9-yl)-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene?

The IUPAC name of 15-ethyl-8-phenyl-4-(10-pyridin-3-ylanthracen-9-yl)-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene (CID 122492960) is 15-ethyl-8-phenyl-4-(10-pyridin-3-ylanthracen-9-yl)-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene.

What is the SMILES notation for 15-ethyl-8-phenyl-4-(10-pyridin-3-ylanthracen-9-yl)-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene?

The canonical SMILES for 15-ethyl-8-phenyl-4-(10-pyridin-3-ylanthracen-9-yl)-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene is CCc1nc2cccc3c2n1-c1cc(-c2c4ccccc4c(-c4cccnc4)c4ccccc24)ccc1N3c1ccccc1.

What is the InChIKey of 15-ethyl-8-phenyl-4-(10-pyridin-3-ylanthracen-9-yl)-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene?

The InChIKey is RAYWMLLSQIHMRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H28N4/c1-2-37-42-33-19-10-20-35-40(33)44(37)36-24-26(21-22-34(36)43(35)28-13-4-3-5-14-28)38-29-15-6-8-17-31(29)39(27-12-11-23-41-25-27)32-18-9-7-16-30(32)38/h3-25H,2H2,1H3.

What are the key properties of 15-ethyl-8-phenyl-4-(10-pyridin-3-ylanthracen-9-yl)-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene?

15-ethyl-8-phenyl-4-(10-pyridin-3-ylanthracen-9-yl)-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene has a molecular weight of 564.69 g/mol, XLogP of 10.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 15-ethyl-8-phenyl-4-(10-pyridin-3-ylanthracen-9-yl)-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene is sourced from PubChem (CID 122492960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).