6-carbazol-9-yl-24-oxa-2,9,17-triaza-1-borahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-3(8),4,6,9,11,13,15,18,20,22-decaene

C31H19BN4O — CID 140821546

About 6-carbazol-9-yl-24-oxa-2,9,17-triaza-1-borahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-3(8),4,6,9,11,13,15,18,20,22-decaene

6-carbazol-9-yl-24-oxa-2,9,17-triaza-1-borahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-3(8),4,6,9,11,13,15,18,20,22-decaene (PubChem CID 140821546) has the molecular formula C31H19BN4O and a molecular weight of 474.33 g/mol. Its IUPAC name is 6-carbazol-9-yl-24-oxa-2,9,17-triaza-1-borahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-3(8),4,6,9,11,13,15,18,20,22-decaene.

Molecular Properties

• Compound Name: 6-carbazol-9-yl-24-oxa-2,9,17-triaza-1-borahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-3(8),4,6,9,11,13,15,18,20,22-decaene
• PubChem CID: 140821546
• Molecular Formula: C31H19BN4O
• Molecular Weight: 474.33 g/mol
• Exact Mass: 474.17
• IUPAC Name: 6-carbazol-9-yl-24-oxa-2,9,17-triaza-1-borahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-3(8),4,6,9,11,13,15,18,20,22-decaene
• SMILES: c1ccc2c(c1)OB1N2c2ccccc2-c2nc3cc(-n4c5ccccc5c5ccccc54)ccc3n21
• InChI: InChI=1S/C31H19BN4O/c1-4-12-25-21(9-1)22-10-2-5-13-26(22)34(25)20-17-18-28-24(19-20)33-31-23-11-3-6-14-27(23)35-29-15-7-8-16-30(29)37-32(35)36(28)31/h1-19H
• InChIKey: MCQSAJAEZXWAEV-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 35.22 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.33
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-carbazol-9-yl-24-oxa-2,9,17-triaza-1-borahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-3(8),4,6,9,11,13,15,18,20,22-decaene?

The IUPAC name of 6-carbazol-9-yl-24-oxa-2,9,17-triaza-1-borahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-3(8),4,6,9,11,13,15,18,20,22-decaene (CID 140821546) is 6-carbazol-9-yl-24-oxa-2,9,17-triaza-1-borahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-3(8),4,6,9,11,13,15,18,20,22-decaene.

What is the SMILES notation for 6-carbazol-9-yl-24-oxa-2,9,17-triaza-1-borahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-3(8),4,6,9,11,13,15,18,20,22-decaene?

The canonical SMILES for 6-carbazol-9-yl-24-oxa-2,9,17-triaza-1-borahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-3(8),4,6,9,11,13,15,18,20,22-decaene is c1ccc2c(c1)OB1N2c2ccccc2-c2nc3cc(-n4c5ccccc5c5ccccc54)ccc3n21.

What is the InChIKey of 6-carbazol-9-yl-24-oxa-2,9,17-triaza-1-borahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-3(8),4,6,9,11,13,15,18,20,22-decaene?

The InChIKey is MCQSAJAEZXWAEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H19BN4O/c1-4-12-25-21(9-1)22-10-2-5-13-26(22)34(25)20-17-18-28-24(19-20)33-31-23-11-3-6-14-27(23)35-29-15-7-8-16-30(29)37-32(35)36(28)31/h1-19H.

What are the key properties of 6-carbazol-9-yl-24-oxa-2,9,17-triaza-1-borahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-3(8),4,6,9,11,13,15,18,20,22-decaene?

6-carbazol-9-yl-24-oxa-2,9,17-triaza-1-borahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-3(8),4,6,9,11,13,15,18,20,22-decaene has a molecular weight of 474.33 g/mol, XLogP of 7.18, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-carbazol-9-yl-24-oxa-2,9,17-triaza-1-borahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-3(8),4,6,9,11,13,15,18,20,22-decaene is sourced from PubChem (CID 140821546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).