9-(5-methyl-2-adamantyl)-3-oxa-7,8,14,16-tetraza-2-boratetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),8,10,12,15-pentaene

C110H135B5N20O5 — CID 167586094

About 9-(5-methyl-2-adamantyl)-3-oxa-7,8,14,16-tetraza-2-boratetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),8,10,12,15-pentaene

9-(5-methyl-2-adamantyl)-3-oxa-7,8,14,16-tetraza-2-boratetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),8,10,12,15-pentaene (PubChem CID 167586094) has the molecular formula C110H135B5N20O5 and a molecular weight of 1871.48 g/mol. Its IUPAC name is 9-(5-methyl-2-adamantyl)-3-oxa-7,8,14,16-tetraza-2-boratetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),8,10,12,15-pentaene.

Molecular Properties

• Compound Name: 9-(5-methyl-2-adamantyl)-3-oxa-7,8,14,16-tetraza-2-boratetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),8,10,12,15-pentaene
• PubChem CID: 167586094
• Molecular Formula: C110H135B5N20O5
• Molecular Weight: 1871.48 g/mol
• Exact Mass: 1871.14
• IUPAC Name: 9-(5-methyl-2-adamantyl)-3-oxa-7,8,14,16-tetraza-2-boratetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),8,10,12,15-pentaene
• SMILES: CC12CC3CC(C1)C(C1=NN4CCCOB4c4cnc5[nH]ccc5c41)C(C3)C2.CC12CC3CC(C1)C(C1=NN4CCCOB4c4cnc5[nH]ccc5c41)C(C3)C2.CC12CC3CC(C1)C(C1=NN4CCCOB4c4cnc5[nH]ccc5c41)C(C3)C2.CC12CC3CC(C1)C(C1=NN4CCCOB4c4cnc5[nH]ccc5c41)C(C3)C2.CC12CC3CC(C1)C(C1=NN4CCCOB4c4cnc5[nH]ccc5c41)C(C3)C2
• InChI: InChI=1S/5C22H27BN4O/c5*1-22-9-13-7-14(10-22)18(15(8-13)11-22)20-19-16-3-4-24-21(16)25-12-17(19)23-27(26-20)5-2-6-28-23/h5*3-4,12-15,18H,2,5-11H2,1H3,(H,24,25)
• InChIKey: HVBPFEPDFLCTMN-UHFFFAOYSA-N
• XLogP: 15.80
• TPSA: 267.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 5
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1871.48
LogP ≤ 5	15.80
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-(5-methyl-2-adamantyl)-3-oxa-7,8,14,16-tetraza-2-boratetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),8,10,12,15-pentaene?

The IUPAC name of 9-(5-methyl-2-adamantyl)-3-oxa-7,8,14,16-tetraza-2-boratetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),8,10,12,15-pentaene (CID 167586094) is 9-(5-methyl-2-adamantyl)-3-oxa-7,8,14,16-tetraza-2-boratetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),8,10,12,15-pentaene.

What is the SMILES notation for 9-(5-methyl-2-adamantyl)-3-oxa-7,8,14,16-tetraza-2-boratetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),8,10,12,15-pentaene?

The canonical SMILES for 9-(5-methyl-2-adamantyl)-3-oxa-7,8,14,16-tetraza-2-boratetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),8,10,12,15-pentaene is CC12CC3CC(C1)C(C1=NN4CCCOB4c4cnc5[nH]ccc5c41)C(C3)C2.CC12CC3CC(C1)C(C1=NN4CCCOB4c4cnc5[nH]ccc5c41)C(C3)C2.CC12CC3CC(C1)C(C1=NN4CCCOB4c4cnc5[nH]ccc5c41)C(C3)C2.CC12CC3CC(C1)C(C1=NN4CCCOB4c4cnc5[nH]ccc5c41)C(C3)C2.CC12CC3CC(C1)C(C1=NN4CCCOB4c4cnc5[nH]ccc5c41)C(C3)C2.

What is the InChIKey of 9-(5-methyl-2-adamantyl)-3-oxa-7,8,14,16-tetraza-2-boratetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),8,10,12,15-pentaene?

The InChIKey is HVBPFEPDFLCTMN-UHFFFAOYSA-N. The full InChI is InChI=1S/5C22H27BN4O/c5*1-22-9-13-7-14(10-22)18(15(8-13)11-22)20-19-16-3-4-24-21(16)25-12-17(19)23-27(26-20)5-2-6-28-23/h5*3-4,12-15,18H,2,5-11H2,1H3,(H,24,25).

What are the key properties of 9-(5-methyl-2-adamantyl)-3-oxa-7,8,14,16-tetraza-2-boratetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),8,10,12,15-pentaene?

9-(5-methyl-2-adamantyl)-3-oxa-7,8,14,16-tetraza-2-boratetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),8,10,12,15-pentaene has a molecular weight of 1871.48 g/mol, XLogP of 15.80, 5 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(5-methyl-2-adamantyl)-3-oxa-7,8,14,16-tetraza-2-boratetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),8,10,12,15-pentaene is sourced from PubChem (CID 167586094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).