5,23-dimethyl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene;ethane

C28H26BN — CID 144588184

About 5,23-dimethyl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene;ethane

5,23-dimethyl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene;ethane (PubChem CID 144588184) has the molecular formula C28H26BN and a molecular weight of 387.34 g/mol. Its IUPAC name is 5,23-dimethyl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene;ethane.

Molecular Properties

• Compound Name: 5,23-dimethyl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene;ethane
• PubChem CID: 144588184
• Molecular Formula: C28H26BN
• Molecular Weight: 387.34 g/mol
• Exact Mass: 387.22
• IUPAC Name: 5,23-dimethyl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene;ethane
• SMILES: CC.Cc1ccc2c(c1)-c1ccccc1B1c3ccccc3-c3cc(C)ccc3N12
• InChI: InChI=1S/C26H20BN.C2H6/c1-17-11-13-25-21(15-17)19-7-3-5-9-23(19)27-24-10-6-4-8-20(24)22-16-18(2)12-14-26(22)28(25)27;1-2/h3-16H,1-2H3;1-2H3
• InChIKey: ONVBAEUCHWYMDX-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	387.34
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,23-dimethyl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene;ethane?

The IUPAC name of 5,23-dimethyl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene;ethane (CID 144588184) is 5,23-dimethyl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene;ethane.

What is the SMILES notation for 5,23-dimethyl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene;ethane?

The canonical SMILES for 5,23-dimethyl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene;ethane is CC.Cc1ccc2c(c1)-c1ccccc1B1c3ccccc3-c3cc(C)ccc3N12.

What is the InChIKey of 5,23-dimethyl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene;ethane?

The InChIKey is ONVBAEUCHWYMDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20BN.C2H6/c1-17-11-13-25-21(15-17)19-7-3-5-9-23(19)27-24-10-6-4-8-20(24)22-16-18(2)12-14-26(22)28(25)27;1-2/h3-16H,1-2H3;1-2H3.

What are the key properties of 5,23-dimethyl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene;ethane?

5,23-dimethyl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene;ethane has a molecular weight of 387.34 g/mol, XLogP of 6.23, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5,23-dimethyl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene;ethane is sourced from PubChem (CID 144588184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).