23-phenyl-6,23-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene

C29H18N2 — CID 140956310

About 23-phenyl-6,23-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene

23-phenyl-6,23-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene (PubChem CID 140956310) has the molecular formula C29H18N2 and a molecular weight of 394.48 g/mol. Its IUPAC name is 23-phenyl-6,23-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene.

Molecular Properties

• Compound Name: 23-phenyl-6,23-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene
• PubChem CID: 140956310
• Molecular Formula: C29H18N2
• Molecular Weight: 394.48 g/mol
• Exact Mass: 394.15
• IUPAC Name: 23-phenyl-6,23-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene
• SMILES: c1ccc(-n2c3ccccc3c3cc4c5ccccc5c5ncccc5c4cc32)cc1
• InChI: InChI=1S/C29H18N2/c1-2-9-19(10-3-1)31-27-15-7-6-12-21(27)26-17-24-20-11-4-5-13-22(20)29-23(14-8-16-30-29)25(24)18-28(26)31/h1-18H
• InChIKey: JTUIVWVWUXGUSA-UHFFFAOYSA-N
• XLogP: 7.64
• TPSA: 17.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	394.48
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 23-phenyl-6,23-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene?

The IUPAC name of 23-phenyl-6,23-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene (CID 140956310) is 23-phenyl-6,23-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene.

What is the SMILES notation for 23-phenyl-6,23-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene?

The canonical SMILES for 23-phenyl-6,23-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene is c1ccc(-n2c3ccccc3c3cc4c5ccccc5c5ncccc5c4cc32)cc1.

What is the InChIKey of 23-phenyl-6,23-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene?

The InChIKey is JTUIVWVWUXGUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18N2/c1-2-9-19(10-3-1)31-27-15-7-6-12-21(27)26-17-24-20-11-4-5-13-22(20)29-23(14-8-16-30-29)25(24)18-28(26)31/h1-18H.

What are the key properties of 23-phenyl-6,23-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene?

23-phenyl-6,23-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene has a molecular weight of 394.48 g/mol, XLogP of 7.64, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 23-phenyl-6,23-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene is sourced from PubChem (CID 140956310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).