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

C45H31N3 — CID 122492949

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

15-ethyl-4-(10-naphthalen-2-ylanthracen-9-yl)-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene (PubChem CID 122492949) has the molecular formula C45H31N3 and a molecular weight of 613.76 g/mol. Its IUPAC name is 15-ethyl-4-(10-naphthalen-2-ylanthracen-9-yl)-8-phenyl-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-4-(10-naphthalen-2-ylanthracen-9-yl)-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene
• PubChem CID: 122492949
• Molecular Formula: C45H31N3
• Molecular Weight: 613.76 g/mol
• Exact Mass: 613.25
• IUPAC Name: 15-ethyl-4-(10-naphthalen-2-ylanthracen-9-yl)-8-phenyl-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(-c4ccc5ccccc5c4)c4ccccc24)ccc1N3c1ccccc1
• InChI: InChI=1S/C45H31N3/c1-2-42-46-38-21-12-22-40-45(38)48(42)41-28-32(25-26-39(41)47(40)33-15-4-3-5-16-33)44-36-19-10-8-17-34(36)43(35-18-9-11-20-37(35)44)31-24-23-29-13-6-7-14-30(29)27-31/h3-28H,2H2,1H3
• InChIKey: QHCORROGYANQBG-UHFFFAOYSA-N
• XLogP: 12.16
• TPSA: 21.06 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.76
LogP ≤ 5	12.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-4-(10-naphthalen-2-ylanthracen-9-yl)-8-phenyl-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-4-(10-naphthalen-2-ylanthracen-9-yl)-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene (CID 122492949) is 15-ethyl-4-(10-naphthalen-2-ylanthracen-9-yl)-8-phenyl-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-4-(10-naphthalen-2-ylanthracen-9-yl)-8-phenyl-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-4-(10-naphthalen-2-ylanthracen-9-yl)-8-phenyl-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(-c4ccc5ccccc5c4)c4ccccc24)ccc1N3c1ccccc1.

What is the InChIKey of 15-ethyl-4-(10-naphthalen-2-ylanthracen-9-yl)-8-phenyl-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 QHCORROGYANQBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H31N3/c1-2-42-46-38-21-12-22-40-45(38)48(42)41-28-32(25-26-39(41)47(40)33-15-4-3-5-16-33)44-36-19-10-8-17-34(36)43(35-18-9-11-20-37(35)44)31-24-23-29-13-6-7-14-30(29)27-31/h3-28H,2H2,1H3.

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

15-ethyl-4-(10-naphthalen-2-ylanthracen-9-yl)-8-phenyl-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 613.76 g/mol, XLogP of 12.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 15-ethyl-4-(10-naphthalen-2-ylanthracen-9-yl)-8-phenyl-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 122492949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).