9,10-dimethyl-21-phenoxy-19-thia-13-aza-1-borahexacyclo[12.11.1.12,6.018,26.020,25.013,27]heptacosa-2(27),3,5,14(26),15,17,20(25),21,23-nonaene

C32H30BNOS — CID 162507696

About 9,10-dimethyl-21-phenoxy-19-thia-13-aza-1-borahexacyclo[12.11.1.12,6.018,26.020,25.013,27]heptacosa-2(27),3,5,14(26),15,17,20(25),21,23-nonaene

9,10-dimethyl-21-phenoxy-19-thia-13-aza-1-borahexacyclo[12.11.1.12,6.018,26.020,25.013,27]heptacosa-2(27),3,5,14(26),15,17,20(25),21,23-nonaene (PubChem CID 162507696) has the molecular formula C32H30BNOS and a molecular weight of 487.48 g/mol. Its IUPAC name is 9,10-dimethyl-21-phenoxy-19-thia-13-aza-1-borahexacyclo[12.11.1.12,6.018,26.020,25.013,27]heptacosa-2(27),3,5,14(26),15,17,20(25),21,23-nonaene.

Molecular Properties

• Compound Name: 9,10-dimethyl-21-phenoxy-19-thia-13-aza-1-borahexacyclo[12.11.1.12,6.018,26.020,25.013,27]heptacosa-2(27),3,5,14(26),15,17,20(25),21,23-nonaene
• PubChem CID: 162507696
• Molecular Formula: C32H30BNOS
• Molecular Weight: 487.48 g/mol
• Exact Mass: 487.21
• IUPAC Name: 9,10-dimethyl-21-phenoxy-19-thia-13-aza-1-borahexacyclo[12.11.1.12,6.018,26.020,25.013,27]heptacosa-2(27),3,5,14(26),15,17,20(25),21,23-nonaene
• SMILES: CC1CCc2cccc3c2N(CCC1C)c1cccc2c1B3c1cccc(Oc3ccccc3)c1S2
• InChI: InChI=1S/C32H30BNOS/c1-21-17-18-23-9-6-12-25-31(23)34(20-19-22(21)2)27-14-8-16-29-30(27)33(25)26-13-7-15-28(32(26)36-29)35-24-10-4-3-5-11-24/h3-16,21-22H,17-20H2,1-2H3
• InChIKey: ITFDIBRIXDARCD-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 12.47 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.48
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9,10-dimethyl-21-phenoxy-19-thia-13-aza-1-borahexacyclo[12.11.1.12,6.018,26.020,25.013,27]heptacosa-2(27),3,5,14(26),15,17,20(25),21,23-nonaene?

The IUPAC name of 9,10-dimethyl-21-phenoxy-19-thia-13-aza-1-borahexacyclo[12.11.1.12,6.018,26.020,25.013,27]heptacosa-2(27),3,5,14(26),15,17,20(25),21,23-nonaene (CID 162507696) is 9,10-dimethyl-21-phenoxy-19-thia-13-aza-1-borahexacyclo[12.11.1.12,6.018,26.020,25.013,27]heptacosa-2(27),3,5,14(26),15,17,20(25),21,23-nonaene.

What is the SMILES notation for 9,10-dimethyl-21-phenoxy-19-thia-13-aza-1-borahexacyclo[12.11.1.12,6.018,26.020,25.013,27]heptacosa-2(27),3,5,14(26),15,17,20(25),21,23-nonaene?

The canonical SMILES for 9,10-dimethyl-21-phenoxy-19-thia-13-aza-1-borahexacyclo[12.11.1.12,6.018,26.020,25.013,27]heptacosa-2(27),3,5,14(26),15,17,20(25),21,23-nonaene is CC1CCc2cccc3c2N(CCC1C)c1cccc2c1B3c1cccc(Oc3ccccc3)c1S2.

What is the InChIKey of 9,10-dimethyl-21-phenoxy-19-thia-13-aza-1-borahexacyclo[12.11.1.12,6.018,26.020,25.013,27]heptacosa-2(27),3,5,14(26),15,17,20(25),21,23-nonaene?

The InChIKey is ITFDIBRIXDARCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30BNOS/c1-21-17-18-23-9-6-12-25-31(23)34(20-19-22(21)2)27-14-8-16-29-30(27)33(25)26-13-7-15-28(32(26)36-29)35-24-10-4-3-5-11-24/h3-16,21-22H,17-20H2,1-2H3.

What are the key properties of 9,10-dimethyl-21-phenoxy-19-thia-13-aza-1-borahexacyclo[12.11.1.12,6.018,26.020,25.013,27]heptacosa-2(27),3,5,14(26),15,17,20(25),21,23-nonaene?

9,10-dimethyl-21-phenoxy-19-thia-13-aza-1-borahexacyclo[12.11.1.12,6.018,26.020,25.013,27]heptacosa-2(27),3,5,14(26),15,17,20(25),21,23-nonaene has a molecular weight of 487.48 g/mol, XLogP of 6.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9,10-dimethyl-21-phenoxy-19-thia-13-aza-1-borahexacyclo[12.11.1.12,6.018,26.020,25.013,27]heptacosa-2(27),3,5,14(26),15,17,20(25),21,23-nonaene is sourced from PubChem (CID 162507696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).