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

C46H31N3 — CID 122492677

About 15-methyl-8-phenyl-5-[10-(3-phenylphenyl)anthracen-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-methyl-8-phenyl-5-[10-(3-phenylphenyl)anthracen-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 122492677) has the molecular formula C46H31N3 and a molecular weight of 625.78 g/mol. Its IUPAC name is 15-methyl-8-phenyl-5-[10-(3-phenylphenyl)anthracen-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-methyl-8-phenyl-5-[10-(3-phenylphenyl)anthracen-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: 122492677
• Molecular Formula: C46H31N3
• Molecular Weight: 625.78 g/mol
• Exact Mass: 625.25
• IUPAC Name: 15-methyl-8-phenyl-5-[10-(3-phenylphenyl)anthracen-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: Cc1nc2cccc3c2n1-c1ccc(-c2c4ccccc4c(-c4cccc(-c5ccccc5)c4)c4ccccc24)cc1N3c1ccccc1
• InChI: InChI=1S/C46H31N3/c1-30-47-40-24-13-25-42-46(40)48(30)41-27-26-34(29-43(41)49(42)35-18-6-3-7-19-35)45-38-22-10-8-20-36(38)44(37-21-9-11-23-39(37)45)33-17-12-16-32(28-33)31-14-4-2-5-15-31/h2-29H,1H3
• InChIKey: PKDWIVQUWJYCLV-UHFFFAOYSA-N
• XLogP: 12.42
• TPSA: 21.06 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.78
LogP ≤ 5	12.42
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-methyl-8-phenyl-5-[10-(3-phenylphenyl)anthracen-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-methyl-8-phenyl-5-[10-(3-phenylphenyl)anthracen-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 122492677) is 15-methyl-8-phenyl-5-[10-(3-phenylphenyl)anthracen-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-methyl-8-phenyl-5-[10-(3-phenylphenyl)anthracen-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-methyl-8-phenyl-5-[10-(3-phenylphenyl)anthracen-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 Cc1nc2cccc3c2n1-c1ccc(-c2c4ccccc4c(-c4cccc(-c5ccccc5)c4)c4ccccc24)cc1N3c1ccccc1.

What is the InChIKey of 15-methyl-8-phenyl-5-[10-(3-phenylphenyl)anthracen-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 PKDWIVQUWJYCLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H31N3/c1-30-47-40-24-13-25-42-46(40)48(30)41-27-26-34(29-43(41)49(42)35-18-6-3-7-19-35)45-38-22-10-8-20-36(38)44(37-21-9-11-23-39(37)45)33-17-12-16-32(28-33)31-14-4-2-5-15-31/h2-29H,1H3.

What are the key properties of 15-methyl-8-phenyl-5-[10-(3-phenylphenyl)anthracen-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-methyl-8-phenyl-5-[10-(3-phenylphenyl)anthracen-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 625.78 g/mol, XLogP of 12.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 15-methyl-8-phenyl-5-[10-(3-phenylphenyl)anthracen-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 122492677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).