24-methyl-15-phenyl-3-triphenylen-2-yl-3,12,15-triazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaene

C46H29N3 — CID 118506335

About 24-methyl-15-phenyl-3-triphenylen-2-yl-3,12,15-triazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaene

24-methyl-15-phenyl-3-triphenylen-2-yl-3,12,15-triazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaene (PubChem CID 118506335) has the molecular formula C46H29N3 and a molecular weight of 623.76 g/mol. Its IUPAC name is 24-methyl-15-phenyl-3-triphenylen-2-yl-3,12,15-triazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaene.

Molecular Properties

• Compound Name: 24-methyl-15-phenyl-3-triphenylen-2-yl-3,12,15-triazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaene
• PubChem CID: 118506335
• Molecular Formula: C46H29N3
• Molecular Weight: 623.76 g/mol
• Exact Mass: 623.24
• IUPAC Name: 24-methyl-15-phenyl-3-triphenylen-2-yl-3,12,15-triazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaene
• SMILES: Cc1cc2c3ccccc3n(-c3ccccc3)c2c2ncc3c4ccccc4n(-c4ccc5c6ccccc6c6ccccc6c5c4)c3c12
• InChI: InChI=1S/C46H29N3/c1-28-25-39-36-19-9-11-21-41(36)48(29-13-3-2-4-14-29)46(39)44-43(28)45-40(27-47-44)37-20-10-12-22-42(37)49(45)30-23-24-35-33-17-6-5-15-31(33)32-16-7-8-18-34(32)38(35)26-30/h2-27H,1H3
• InChIKey: JWNUSMGCUUDDAS-UHFFFAOYSA-N
• XLogP: 12.20
• TPSA: 22.75 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.76
LogP ≤ 5	12.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 24-methyl-15-phenyl-3-triphenylen-2-yl-3,12,15-triazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaene?

The IUPAC name of 24-methyl-15-phenyl-3-triphenylen-2-yl-3,12,15-triazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaene (CID 118506335) is 24-methyl-15-phenyl-3-triphenylen-2-yl-3,12,15-triazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaene.

What is the SMILES notation for 24-methyl-15-phenyl-3-triphenylen-2-yl-3,12,15-triazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaene?

The canonical SMILES for 24-methyl-15-phenyl-3-triphenylen-2-yl-3,12,15-triazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaene is Cc1cc2c3ccccc3n(-c3ccccc3)c2c2ncc3c4ccccc4n(-c4ccc5c6ccccc6c6ccccc6c5c4)c3c12.

What is the InChIKey of 24-methyl-15-phenyl-3-triphenylen-2-yl-3,12,15-triazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaene?

The InChIKey is JWNUSMGCUUDDAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29N3/c1-28-25-39-36-19-9-11-21-41(36)48(29-13-3-2-4-14-29)46(39)44-43(28)45-40(27-47-44)37-20-10-12-22-42(37)49(45)30-23-24-35-33-17-6-5-15-31(33)32-16-7-8-18-34(32)38(35)26-30/h2-27H,1H3.

What are the key properties of 24-methyl-15-phenyl-3-triphenylen-2-yl-3,12,15-triazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaene?

24-methyl-15-phenyl-3-triphenylen-2-yl-3,12,15-triazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaene has a molecular weight of 623.76 g/mol, XLogP of 12.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 24-methyl-15-phenyl-3-triphenylen-2-yl-3,12,15-triazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaene is sourced from PubChem (CID 118506335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).