11-hydroxy-13-[3-(3-methylbutylsulfonylmethyl)cyclobutyl]-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;pentakis(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)

C129H160B6N22O9S — CID 162054734

About 11-hydroxy-13-[3-(3-methylbutylsulfonylmethyl)cyclobutyl]-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;pentakis(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)

11-hydroxy-13-[3-(3-methylbutylsulfonylmethyl)cyclobutyl]-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;pentakis(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 162054734) has the molecular formula C129H160B6N22O9S and a molecular weight of 2259.78 g/mol. Its IUPAC name is 11-hydroxy-13-[3-(3-methylbutylsulfonylmethyl)cyclobutyl]-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;pentakis(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: 11-hydroxy-13-[3-(3-methylbutylsulfonylmethyl)cyclobutyl]-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;pentakis(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: 162054734
• Molecular Formula: C129H160B6N22O9S
• Molecular Weight: 2259.78 g/mol
• Exact Mass: 2259.30
• IUPAC Name: 11-hydroxy-13-[3-(3-methylbutylsulfonylmethyl)cyclobutyl]-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;pentakis(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: CC(C)CCS(=O)(=O)CC1CC(C2=CB(O)Oc3cnc4[nH]ccc4c32)C1.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.C19H25BN2O4S/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;1-12(2)4-6-27(24,25)11-13-7-14(8-13)16-9-20(23)26-17-10-22-19-15(18(16)17)3-5-21-19/h5*3-4,12-15,18H,2,5-11H2,1H3,(H,24,25);3,5,9-10,12-14,23H,4,6-8,11H2,1-2H3,(H,21,22)
• InChIKey: YZAIJQWQQYUHRK-UHFFFAOYSA-N
• XLogP: 18.65
• TPSA: 359.83 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 25
• Rotatable Bonds: 11
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2259.78
LogP ≤ 5	18.65
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-hydroxy-13-[3-(3-methylbutylsulfonylmethyl)cyclobutyl]-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;pentakis(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 11-hydroxy-13-[3-(3-methylbutylsulfonylmethyl)cyclobutyl]-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;pentakis(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 162054734) is 11-hydroxy-13-[3-(3-methylbutylsulfonylmethyl)cyclobutyl]-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;pentakis(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 11-hydroxy-13-[3-(3-methylbutylsulfonylmethyl)cyclobutyl]-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;pentakis(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 11-hydroxy-13-[3-(3-methylbutylsulfonylmethyl)cyclobutyl]-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;pentakis(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 CC(C)CCS(=O)(=O)CC1CC(C2=CB(O)Oc3cnc4[nH]ccc4c32)C1.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 11-hydroxy-13-[3-(3-methylbutylsulfonylmethyl)cyclobutyl]-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;pentakis(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 YZAIJQWQQYUHRK-UHFFFAOYSA-N. The full InChI is InChI=1S/5C22H27BN4O.C19H25BN2O4S/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;1-12(2)4-6-27(24,25)11-13-7-14(8-13)16-9-20(23)26-17-10-22-19-15(18(16)17)3-5-21-19/h5*3-4,12-15,18H,2,5-11H2,1H3,(H,24,25);3,5,9-10,12-14,23H,4,6-8,11H2,1-2H3,(H,21,22).

What are the key properties of 11-hydroxy-13-[3-(3-methylbutylsulfonylmethyl)cyclobutyl]-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;pentakis(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)?

11-hydroxy-13-[3-(3-methylbutylsulfonylmethyl)cyclobutyl]-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;pentakis(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 2259.78 g/mol, XLogP of 18.65, 11 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 11-hydroxy-13-[3-(3-methylbutylsulfonylmethyl)cyclobutyl]-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;pentakis(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 162054734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).