20-phenyl-24-azaheptacyclo[12.11.0.02,7.03,24.08,13.017,25.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15,17(25),18(23),19,21-dodecaene

C30H17N — CID 146180263

About 20-phenyl-24-azaheptacyclo[12.11.0.02,7.03,24.08,13.017,25.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15,17(25),18(23),19,21-dodecaene

20-phenyl-24-azaheptacyclo[12.11.0.02,7.03,24.08,13.017,25.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15,17(25),18(23),19,21-dodecaene (PubChem CID 146180263) has the molecular formula C30H17N and a molecular weight of 391.47 g/mol. Its IUPAC name is 20-phenyl-24-azaheptacyclo[12.11.0.02,7.03,24.08,13.017,25.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15,17(25),18(23),19,21-dodecaene.

Molecular Properties

• Compound Name: 20-phenyl-24-azaheptacyclo[12.11.0.02,7.03,24.08,13.017,25.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15,17(25),18(23),19,21-dodecaene
• PubChem CID: 146180263
• Molecular Formula: C30H17N
• Molecular Weight: 391.47 g/mol
• Exact Mass: 391.14
• IUPAC Name: 20-phenyl-24-azaheptacyclo[12.11.0.02,7.03,24.08,13.017,25.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15,17(25),18(23),19,21-dodecaene
• SMILES: c1ccc(-c2ccc3c(c2)c2ccc4c5ccccc5c5cccc6c5c4c2n36)cc1
• InChI: InChI=1S/C30H17N/c1-2-7-18(8-3-1)19-13-16-26-25(17-19)24-15-14-23-21-10-5-4-9-20(21)22-11-6-12-27-28(22)29(23)30(24)31(26)27/h1-17H
• InChIKey: USXRAUPHJUPKBK-UHFFFAOYSA-N
• XLogP: 8.25
• TPSA: 4.41 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	391.47
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 20-phenyl-24-azaheptacyclo[12.11.0.02,7.03,24.08,13.017,25.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15,17(25),18(23),19,21-dodecaene?

The IUPAC name of 20-phenyl-24-azaheptacyclo[12.11.0.02,7.03,24.08,13.017,25.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15,17(25),18(23),19,21-dodecaene (CID 146180263) is 20-phenyl-24-azaheptacyclo[12.11.0.02,7.03,24.08,13.017,25.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15,17(25),18(23),19,21-dodecaene.

What is the SMILES notation for 20-phenyl-24-azaheptacyclo[12.11.0.02,7.03,24.08,13.017,25.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15,17(25),18(23),19,21-dodecaene?

The canonical SMILES for 20-phenyl-24-azaheptacyclo[12.11.0.02,7.03,24.08,13.017,25.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15,17(25),18(23),19,21-dodecaene is c1ccc(-c2ccc3c(c2)c2ccc4c5ccccc5c5cccc6c5c4c2n36)cc1.

What is the InChIKey of 20-phenyl-24-azaheptacyclo[12.11.0.02,7.03,24.08,13.017,25.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15,17(25),18(23),19,21-dodecaene?

The InChIKey is USXRAUPHJUPKBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H17N/c1-2-7-18(8-3-1)19-13-16-26-25(17-19)24-15-14-23-21-10-5-4-9-20(21)22-11-6-12-27-28(22)29(23)30(24)31(26)27/h1-17H.

What are the key properties of 20-phenyl-24-azaheptacyclo[12.11.0.02,7.03,24.08,13.017,25.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15,17(25),18(23),19,21-dodecaene?

20-phenyl-24-azaheptacyclo[12.11.0.02,7.03,24.08,13.017,25.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15,17(25),18(23),19,21-dodecaene has a molecular weight of 391.47 g/mol, XLogP of 8.25, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 20-phenyl-24-azaheptacyclo[12.11.0.02,7.03,24.08,13.017,25.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15,17(25),18(23),19,21-dodecaene is sourced from PubChem (CID 146180263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).