15-naphthalen-2-yl-8-(10-naphthalen-1-ylanthracen-9-yl)-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene

C47H29N3 — CID 122493097

About 15-naphthalen-2-yl-8-(10-naphthalen-1-ylanthracen-9-yl)-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene

15-naphthalen-2-yl-8-(10-naphthalen-1-ylanthracen-9-yl)-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene (PubChem CID 122493097) has the molecular formula C47H29N3 and a molecular weight of 635.77 g/mol. Its IUPAC name is 15-naphthalen-2-yl-8-(10-naphthalen-1-ylanthracen-9-yl)-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene.

Molecular Properties

• Compound Name: 15-naphthalen-2-yl-8-(10-naphthalen-1-ylanthracen-9-yl)-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene
• PubChem CID: 122493097
• Molecular Formula: C47H29N3
• Molecular Weight: 635.77 g/mol
• Exact Mass: 635.24
• IUPAC Name: 15-naphthalen-2-yl-8-(10-naphthalen-1-ylanthracen-9-yl)-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene
• SMILES: c1ccc2c(c1)N(c1c3ccccc3c(-c3cccc4ccccc34)c3ccccc13)c1cccc3nc(-c4ccc5ccccc5c4)n-2c13
• InChI: InChI=1S/C47H29N3/c1-2-15-32-29-33(28-27-30(32)13-1)47-48-40-23-12-26-43-46(40)50(47)42-25-10-9-24-41(42)49(43)45-38-20-7-5-18-36(38)44(37-19-6-8-21-39(37)45)35-22-11-16-31-14-3-4-17-34(31)35/h1-29H
• InChIKey: AJEHFRBAGHHDAJ-UHFFFAOYSA-N
• XLogP: 12.76
• TPSA: 21.06 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.77
LogP ≤ 5	12.76
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-naphthalen-2-yl-8-(10-naphthalen-1-ylanthracen-9-yl)-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene?

The IUPAC name of 15-naphthalen-2-yl-8-(10-naphthalen-1-ylanthracen-9-yl)-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene (CID 122493097) is 15-naphthalen-2-yl-8-(10-naphthalen-1-ylanthracen-9-yl)-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene.

What is the SMILES notation for 15-naphthalen-2-yl-8-(10-naphthalen-1-ylanthracen-9-yl)-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene?

The canonical SMILES for 15-naphthalen-2-yl-8-(10-naphthalen-1-ylanthracen-9-yl)-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene is c1ccc2c(c1)N(c1c3ccccc3c(-c3cccc4ccccc34)c3ccccc13)c1cccc3nc(-c4ccc5ccccc5c4)n-2c13.

What is the InChIKey of 15-naphthalen-2-yl-8-(10-naphthalen-1-ylanthracen-9-yl)-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene?

The InChIKey is AJEHFRBAGHHDAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29N3/c1-2-15-32-29-33(28-27-30(32)13-1)47-48-40-23-12-26-43-46(40)50(47)42-25-10-9-24-41(42)49(43)45-38-20-7-5-18-36(38)44(37-19-6-8-21-39(37)45)35-22-11-16-31-14-3-4-17-34(31)35/h1-29H.

What are the key properties of 15-naphthalen-2-yl-8-(10-naphthalen-1-ylanthracen-9-yl)-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene?

15-naphthalen-2-yl-8-(10-naphthalen-1-ylanthracen-9-yl)-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene has a molecular weight of 635.77 g/mol, XLogP of 12.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 15-naphthalen-2-yl-8-(10-naphthalen-1-ylanthracen-9-yl)-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene is sourced from PubChem (CID 122493097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).