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

C50H37N3 — CID 122492731

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

5-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-15-ethyl-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 122492731) has the molecular formula C50H37N3 and a molecular weight of 679.87 g/mol. Its IUPAC name is 5-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-15-ethyl-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: 5-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-15-ethyl-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: 122492731
• Molecular Formula: C50H37N3
• Molecular Weight: 679.87 g/mol
• Exact Mass: 679.30
• IUPAC Name: 5-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-15-ethyl-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-c1ccc(-c2c4ccccc4c(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4ccccc24)cc1N3c1ccccc1
• InChI: InChI=1S/C50H37N3/c1-4-46-51-42-23-14-24-44-49(42)53(46)43-28-26-32(30-45(43)52(44)33-15-6-5-7-16-33)48-38-20-10-8-18-36(38)47(37-19-9-11-21-39(37)48)31-25-27-35-34-17-12-13-22-40(34)50(2,3)41(35)29-31/h5-30H,4H2,1-3H3
• InChIKey: WEYKPKNBVCHSPI-UHFFFAOYSA-N
• XLogP: 13.32
• TPSA: 21.06 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.87
LogP ≤ 5	13.32
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 5-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-15-ethyl-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 5-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-15-ethyl-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 122492731) is 5-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-15-ethyl-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 5-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-15-ethyl-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 5-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-15-ethyl-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-c1ccc(-c2c4ccccc4c(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4ccccc24)cc1N3c1ccccc1.

What is the InChIKey of 5-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-15-ethyl-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 WEYKPKNBVCHSPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H37N3/c1-4-46-51-42-23-14-24-44-49(42)53(46)43-28-26-32(30-45(43)52(44)33-15-6-5-7-16-33)48-38-20-10-8-18-36(38)47(37-19-9-11-21-39(37)48)31-25-27-35-34-17-12-13-22-40(34)50(2,3)41(35)29-31/h5-30H,4H2,1-3H3.

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

5-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-15-ethyl-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 679.87 g/mol, XLogP of 13.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-15-ethyl-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 122492731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).