15-phenyl-11-(7-phenylquinoxalin-6-yl)-11,15-diazaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5,7,9,12,17,19,21,23,25,27-tridecaene

C46H28N4 — CID 154952498

About 15-phenyl-11-(7-phenylquinoxalin-6-yl)-11,15-diazaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5,7,9,12,17,19,21,23,25,27-tridecaene

15-phenyl-11-(7-phenylquinoxalin-6-yl)-11,15-diazaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5,7,9,12,17,19,21,23,25,27-tridecaene (PubChem CID 154952498) has the molecular formula C46H28N4 and a molecular weight of 636.76 g/mol. Its IUPAC name is 15-phenyl-11-(7-phenylquinoxalin-6-yl)-11,15-diazaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5,7,9,12,17,19,21,23,25,27-tridecaene.

Molecular Properties

• Compound Name: 15-phenyl-11-(7-phenylquinoxalin-6-yl)-11,15-diazaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5,7,9,12,17,19,21,23,25,27-tridecaene
• PubChem CID: 154952498
• Molecular Formula: C46H28N4
• Molecular Weight: 636.76 g/mol
• Exact Mass: 636.23
• IUPAC Name: 15-phenyl-11-(7-phenylquinoxalin-6-yl)-11,15-diazaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5,7,9,12,17,19,21,23,25,27-tridecaene
• SMILES: c1ccc(-c2cc3nccnc3cc2-n2c3ccccc3c3cc4c5c6ccccc6c6ccccc6c5n(-c5ccccc5)c4cc32)cc1
• InChI: InChI=1S/C46H28N4/c1-3-13-29(14-4-1)36-26-39-40(48-24-23-47-39)27-42(36)50-41-22-12-11-19-33(41)37-25-38-44(28-43(37)50)49(30-15-5-2-6-16-30)46-35-21-10-8-18-32(35)31-17-7-9-20-34(31)45(38)46/h1-28H
• InChIKey: AZOSCMWKULFGBL-UHFFFAOYSA-N
• XLogP: 11.80
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.76
LogP ≤ 5	11.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 15-phenyl-11-(7-phenylquinoxalin-6-yl)-11,15-diazaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5,7,9,12,17,19,21,23,25,27-tridecaene?

The IUPAC name of 15-phenyl-11-(7-phenylquinoxalin-6-yl)-11,15-diazaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5,7,9,12,17,19,21,23,25,27-tridecaene (CID 154952498) is 15-phenyl-11-(7-phenylquinoxalin-6-yl)-11,15-diazaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5,7,9,12,17,19,21,23,25,27-tridecaene.

What is the SMILES notation for 15-phenyl-11-(7-phenylquinoxalin-6-yl)-11,15-diazaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5,7,9,12,17,19,21,23,25,27-tridecaene?

The canonical SMILES for 15-phenyl-11-(7-phenylquinoxalin-6-yl)-11,15-diazaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5,7,9,12,17,19,21,23,25,27-tridecaene is c1ccc(-c2cc3nccnc3cc2-n2c3ccccc3c3cc4c5c6ccccc6c6ccccc6c5n(-c5ccccc5)c4cc32)cc1.

What is the InChIKey of 15-phenyl-11-(7-phenylquinoxalin-6-yl)-11,15-diazaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5,7,9,12,17,19,21,23,25,27-tridecaene?

The InChIKey is AZOSCMWKULFGBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N4/c1-3-13-29(14-4-1)36-26-39-40(48-24-23-47-39)27-42(36)50-41-22-12-11-19-33(41)37-25-38-44(28-43(37)50)49(30-15-5-2-6-16-30)46-35-21-10-8-18-32(35)31-17-7-9-20-34(31)45(38)46/h1-28H.

What are the key properties of 15-phenyl-11-(7-phenylquinoxalin-6-yl)-11,15-diazaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5,7,9,12,17,19,21,23,25,27-tridecaene?

15-phenyl-11-(7-phenylquinoxalin-6-yl)-11,15-diazaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5,7,9,12,17,19,21,23,25,27-tridecaene has a molecular weight of 636.76 g/mol, XLogP of 11.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 15-phenyl-11-(7-phenylquinoxalin-6-yl)-11,15-diazaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5,7,9,12,17,19,21,23,25,27-tridecaene is sourced from PubChem (CID 154952498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).