4-(10-hydroxy-11-propan-2-yl-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)adamantan-1-ol

C42H54B2N8O4 — CID 159264472

About 4-(10-hydroxy-11-propan-2-yl-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)adamantan-1-ol

4-(10-hydroxy-11-propan-2-yl-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)adamantan-1-ol (PubChem CID 159264472) has the molecular formula C42H54B2N8O4 and a molecular weight of 756.57 g/mol. Its IUPAC name is 4-(10-hydroxy-11-propan-2-yl-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)adamantan-1-ol.

Molecular Properties

• Compound Name: 4-(10-hydroxy-11-propan-2-yl-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)adamantan-1-ol
• PubChem CID: 159264472
• Molecular Formula: C42H54B2N8O4
• Molecular Weight: 756.57 g/mol
• Exact Mass: 756.45
• IUPAC Name: 4-(10-hydroxy-11-propan-2-yl-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)adamantan-1-ol
• SMILES: CC(C)N1N=C(C2C3CC4CC2CC(O)(C4)C3)c2c(cnc3[nH]ccc23)B1O.CC(C)N1N=C(C2C3CC4CC2CC(O)(C4)C3)c2c(cnc3[nH]ccc23)B1O
• InChI: InChI=1S/2C21H27BN4O2/c2*1-11(2)26-22(28)16-10-24-20-15(3-4-23-20)18(16)19(25-26)17-13-5-12-6-14(17)9-21(27,7-12)8-13/h2*3-4,10-14,17,27-28H,5-9H2,1-2H3,(H,23,24)
• InChIKey: KWXQNKZWKBJZBE-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 169.48 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.57
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(10-hydroxy-11-propan-2-yl-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)adamantan-1-ol?

The IUPAC name of 4-(10-hydroxy-11-propan-2-yl-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)adamantan-1-ol (CID 159264472) is 4-(10-hydroxy-11-propan-2-yl-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)adamantan-1-ol.

What is the SMILES notation for 4-(10-hydroxy-11-propan-2-yl-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)adamantan-1-ol?

The canonical SMILES for 4-(10-hydroxy-11-propan-2-yl-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)adamantan-1-ol is CC(C)N1N=C(C2C3CC4CC2CC(O)(C4)C3)c2c(cnc3[nH]ccc23)B1O.CC(C)N1N=C(C2C3CC4CC2CC(O)(C4)C3)c2c(cnc3[nH]ccc23)B1O.

What is the InChIKey of 4-(10-hydroxy-11-propan-2-yl-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)adamantan-1-ol?

The InChIKey is KWXQNKZWKBJZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H27BN4O2/c2*1-11(2)26-22(28)16-10-24-20-15(3-4-23-20)18(16)19(25-26)17-13-5-12-6-14(17)9-21(27,7-12)8-13/h2*3-4,10-14,17,27-28H,5-9H2,1-2H3,(H,23,24).

What are the key properties of 4-(10-hydroxy-11-propan-2-yl-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)adamantan-1-ol?

4-(10-hydroxy-11-propan-2-yl-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)adamantan-1-ol has a molecular weight of 756.57 g/mol, XLogP of 3.73, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(10-hydroxy-11-propan-2-yl-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)adamantan-1-ol is sourced from PubChem (CID 159264472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).