4-anthracen-1-yl-3,5-dimethyl-12-oxa-3,6,23-triaza-29-azonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tridecaene

C₄₃H₂₉N₄O+ — CID 159919279

About 4-anthracen-1-yl-3,5-dimethyl-12-oxa-3,6,23-triaza-29-azonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tridecaene

4-anthracen-1-yl-3,5-dimethyl-12-oxa-3,6,23-triaza-29-azonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tridecaene (PubChem CID 159919279) has the molecular formula C₄₃H₂₉N₄O+ and a molecular weight of 617.73 g/mol. Its IUPAC name is 4-anthracen-1-yl-3,5-dimethyl-12-oxa-3,6,23-triaza-29-azonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tridecaene.

Molecular Properties

• Compound Name: 4-anthracen-1-yl-3,5-dimethyl-12-oxa-3,6,23-triaza-29-azonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tridecaene
• PubChem CID: 159919279
• Molecular Formula: C₄₃H₂₉N₄O+
• Molecular Weight: 617.73 g/mol
• Exact Mass: 617.23
• IUPAC Name: 4-anthracen-1-yl-3,5-dimethyl-12-oxa-3,6,23-triaza-29-azonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tridecaene
• SMILES: CC1=C(c2cccc3cc4ccccc4cc23)N(C)C2N1c1cccc3c1C21c2c(ccc4c5ccccc5n(c24)-c2cccc[n+]21)O3
• InChI: InChI=1S/C43H29N4O/c1-25-40(30-15-9-13-28-23-26-11-3-4-12-27(26)24-32(28)30)44(2)42-43-38-34(46(25)42)17-10-18-35(38)48-36-21-20-31-29-14-5-6-16-33(29)47(41(31)39(36)43)37-19-7-8-22-45(37)43/h3-24,42H,1-2H3/q+1
• InChIKey: JBRREIQPFLVHFA-UHFFFAOYSA-N
• XLogP: 9.07
• TPSA: 24.52 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.73
LogP ≤ 5	9.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-anthracen-1-yl-3,5-dimethyl-12-oxa-3,6,23-triaza-29-azonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tridecaene?

The IUPAC name of 4-anthracen-1-yl-3,5-dimethyl-12-oxa-3,6,23-triaza-29-azonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tridecaene (CID 159919279) is 4-anthracen-1-yl-3,5-dimethyl-12-oxa-3,6,23-triaza-29-azonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tridecaene.

What is the SMILES notation for 4-anthracen-1-yl-3,5-dimethyl-12-oxa-3,6,23-triaza-29-azonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tridecaene?

The canonical SMILES for 4-anthracen-1-yl-3,5-dimethyl-12-oxa-3,6,23-triaza-29-azonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tridecaene is CC1=C(c2cccc3cc4ccccc4cc23)N(C)C2N1c1cccc3c1C21c2c(ccc4c5ccccc5n(c24)-c2cccc[n+]21)O3.

What is the InChIKey of 4-anthracen-1-yl-3,5-dimethyl-12-oxa-3,6,23-triaza-29-azonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tridecaene?

The InChIKey is JBRREIQPFLVHFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H29N4O/c1-25-40(30-15-9-13-28-23-26-11-3-4-12-27(26)24-32(28)30)44(2)42-43-38-34(46(25)42)17-10-18-35(38)48-36-21-20-31-29-14-5-6-16-33(29)47(41(31)39(36)43)37-19-7-8-22-45(37)43/h3-24,42H,1-2H3/q+1.

What are the key properties of 4-anthracen-1-yl-3,5-dimethyl-12-oxa-3,6,23-triaza-29-azonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tridecaene?

4-anthracen-1-yl-3,5-dimethyl-12-oxa-3,6,23-triaza-29-azonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tridecaene has a molecular weight of 617.73 g/mol, XLogP of 9.07, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-anthracen-1-yl-3,5-dimethyl-12-oxa-3,6,23-triaza-29-azonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tridecaene is sourced from PubChem (CID 159919279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159919279 — identifiers, structure, computed properties (public domain)

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