15-ethyl-8-phenyl-4-(10-quinolin-8-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

C44H30N4 — CID 122492961

About 15-ethyl-8-phenyl-4-(10-quinolin-8-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-quinolin-8-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 122492961) has the molecular formula C44H30N4 and a molecular weight of 614.75 g/mol. Its IUPAC name is 15-ethyl-8-phenyl-4-(10-quinolin-8-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-quinolin-8-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: 122492961
• Molecular Formula: C44H30N4
• Molecular Weight: 614.75 g/mol
• Exact Mass: 614.25
• IUPAC Name: 15-ethyl-8-phenyl-4-(10-quinolin-8-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(-c4cccc5cccnc45)c4ccccc24)ccc1N3c1ccccc1
• InChI: InChI=1S/C44H30N4/c1-2-40-46-36-22-11-23-38-44(36)48(40)39-27-29(24-25-37(39)47(38)30-15-4-3-5-16-30)41-31-17-6-8-19-33(31)42(34-20-9-7-18-32(34)41)35-21-10-13-28-14-12-26-45-43(28)35/h3-27H,2H2,1H3
• InChIKey: RSRQPYKFWOXRQA-UHFFFAOYSA-N
• XLogP: 11.56
• TPSA: 33.95 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.75
LogP ≤ 5	11.56
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-quinolin-8-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-quinolin-8-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 122492961) is 15-ethyl-8-phenyl-4-(10-quinolin-8-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-quinolin-8-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-quinolin-8-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(-c4cccc5cccnc45)c4ccccc24)ccc1N3c1ccccc1.

What is the InChIKey of 15-ethyl-8-phenyl-4-(10-quinolin-8-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 RSRQPYKFWOXRQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H30N4/c1-2-40-46-36-22-11-23-38-44(36)48(40)39-27-29(24-25-37(39)47(38)30-15-4-3-5-16-30)41-31-17-6-8-19-33(31)42(34-20-9-7-18-32(34)41)35-21-10-13-28-14-12-26-45-43(28)35/h3-27H,2H2,1H3.

What are the key properties of 15-ethyl-8-phenyl-4-(10-quinolin-8-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-quinolin-8-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 614.75 g/mol, XLogP of 11.56, 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-quinolin-8-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 122492961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).