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

C52H35N3 — CID 122492696

About 15-methyl-8-phenyl-5-[10-phenyl-9-(3-phenylphenyl)anthracen-2-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-phenyl-9-(3-phenylphenyl)anthracen-2-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 122492696) has the molecular formula C52H35N3 and a molecular weight of 701.87 g/mol. Its IUPAC name is 15-methyl-8-phenyl-5-[10-phenyl-9-(3-phenylphenyl)anthracen-2-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-phenyl-9-(3-phenylphenyl)anthracen-2-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: 122492696
• Molecular Formula: C52H35N3
• Molecular Weight: 701.87 g/mol
• Exact Mass: 701.28
• IUPAC Name: 15-methyl-8-phenyl-5-[10-phenyl-9-(3-phenylphenyl)anthracen-2-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(-c2ccc4c(-c5ccccc5)c5ccccc5c(-c5cccc(-c6ccccc6)c5)c4c2)cc1N3c1ccccc1
• InChI: InChI=1S/C52H35N3/c1-34-53-46-25-14-26-48-52(46)54(34)47-30-28-39(33-49(47)55(48)41-21-9-4-10-22-41)38-27-29-44-45(32-38)51(40-20-13-19-37(31-40)35-15-5-2-6-16-35)43-24-12-11-23-42(43)50(44)36-17-7-3-8-18-36/h2-33H,1H3
• InChIKey: LLEQXIABAQWUCM-UHFFFAOYSA-N
• XLogP: 14.09
• TPSA: 21.06 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.87
LogP ≤ 5	14.09
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-phenyl-9-(3-phenylphenyl)anthracen-2-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-phenyl-9-(3-phenylphenyl)anthracen-2-yl]-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene (CID 122492696) is 15-methyl-8-phenyl-5-[10-phenyl-9-(3-phenylphenyl)anthracen-2-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-phenyl-9-(3-phenylphenyl)anthracen-2-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-phenyl-9-(3-phenylphenyl)anthracen-2-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(-c2ccc4c(-c5ccccc5)c5ccccc5c(-c5cccc(-c6ccccc6)c5)c4c2)cc1N3c1ccccc1.

What is the InChIKey of 15-methyl-8-phenyl-5-[10-phenyl-9-(3-phenylphenyl)anthracen-2-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 LLEQXIABAQWUCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H35N3/c1-34-53-46-25-14-26-48-52(46)54(34)47-30-28-39(33-49(47)55(48)41-21-9-4-10-22-41)38-27-29-44-45(32-38)51(40-20-13-19-37(31-40)35-15-5-2-6-16-35)43-24-12-11-23-42(43)50(44)36-17-7-3-8-18-36/h2-33H,1H3.

What are the key properties of 15-methyl-8-phenyl-5-[10-phenyl-9-(3-phenylphenyl)anthracen-2-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-phenyl-9-(3-phenylphenyl)anthracen-2-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 701.87 g/mol, XLogP of 14.09, 5 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-phenyl-9-(3-phenylphenyl)anthracen-2-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 122492696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).