8-chloro-4-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-2,2-difluoro-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene

C32H31BClF2N3O — CID 139178716

About 8-chloro-4-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-2,2-difluoro-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene

8-chloro-4-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-2,2-difluoro-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene (PubChem CID 139178716) has the molecular formula C32H31BClF2N3O and a molecular weight of 557.88 g/mol. Its IUPAC name is 8-chloro-4-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-2,2-difluoro-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene.

Molecular Properties

• Compound Name: 8-chloro-4-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-2,2-difluoro-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene
• PubChem CID: 139178716
• Molecular Formula: C32H31BClF2N3O
• Molecular Weight: 557.88 g/mol
• Exact Mass: 557.22
• IUPAC Name: 8-chloro-4-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-2,2-difluoro-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene
• SMILES: CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(C2=Cc3cc(Cl)nc[n+]3[B-](F)(F)O2)cc1
• InChI: InChI=1S/C32H31BClF2N3O/c1-31(2,3)21-9-13-27-25(15-21)26-16-22(32(4,5)6)10-14-28(26)39(27)23-11-7-20(8-12-23)29-17-24-18-30(34)37-19-38(24)33(35,36)40-29/h7-19H,1-6H3
• InChIKey: UGXJMXVUXNZCJU-UHFFFAOYSA-N
• XLogP: 8.47
• TPSA: 30.93 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.88
LogP ≤ 5	8.47
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 8-chloro-4-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-2,2-difluoro-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene?

The IUPAC name of 8-chloro-4-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-2,2-difluoro-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene (CID 139178716) is 8-chloro-4-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-2,2-difluoro-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene.

What is the SMILES notation for 8-chloro-4-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-2,2-difluoro-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene?

The canonical SMILES for 8-chloro-4-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-2,2-difluoro-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(C2=Cc3cc(Cl)nc[n+]3[B-](F)(F)O2)cc1.

What is the InChIKey of 8-chloro-4-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-2,2-difluoro-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene?

The InChIKey is UGXJMXVUXNZCJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31BClF2N3O/c1-31(2,3)21-9-13-27-25(15-21)26-16-22(32(4,5)6)10-14-28(26)39(27)23-11-7-20(8-12-23)29-17-24-18-30(34)37-19-38(24)33(35,36)40-29/h7-19H,1-6H3.

What are the key properties of 8-chloro-4-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-2,2-difluoro-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene?

8-chloro-4-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-2,2-difluoro-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene has a molecular weight of 557.88 g/mol, XLogP of 8.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-4-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-2,2-difluoro-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene is sourced from PubChem (CID 139178716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).