6-carbazol-9-yl-2,16-diaza-15-boraheptacyclo[14.10.1.02,15.03,8.09,14.017,22.023,27]heptacosa-1(26),3(8),4,6,9,11,13,17,19,21,23(27),24-dodecaene

C36H22BN3 — CID 153430620

About 6-carbazol-9-yl-2,16-diaza-15-boraheptacyclo[14.10.1.02,15.03,8.09,14.017,22.023,27]heptacosa-1(26),3(8),4,6,9,11,13,17,19,21,23(27),24-dodecaene

6-carbazol-9-yl-2,16-diaza-15-boraheptacyclo[14.10.1.02,15.03,8.09,14.017,22.023,27]heptacosa-1(26),3(8),4,6,9,11,13,17,19,21,23(27),24-dodecaene (PubChem CID 153430620) has the molecular formula C36H22BN3 and a molecular weight of 507.41 g/mol. Its IUPAC name is 6-carbazol-9-yl-2,16-diaza-15-boraheptacyclo[14.10.1.02,15.03,8.09,14.017,22.023,27]heptacosa-1(26),3(8),4,6,9,11,13,17,19,21,23(27),24-dodecaene.

Molecular Properties

• Compound Name: 6-carbazol-9-yl-2,16-diaza-15-boraheptacyclo[14.10.1.02,15.03,8.09,14.017,22.023,27]heptacosa-1(26),3(8),4,6,9,11,13,17,19,21,23(27),24-dodecaene
• PubChem CID: 153430620
• Molecular Formula: C36H22BN3
• Molecular Weight: 507.41 g/mol
• Exact Mass: 507.19
• IUPAC Name: 6-carbazol-9-yl-2,16-diaza-15-boraheptacyclo[14.10.1.02,15.03,8.09,14.017,22.023,27]heptacosa-1(26),3(8),4,6,9,11,13,17,19,21,23(27),24-dodecaene
• SMILES: c1ccc2c(c1)B1N(c3ccc(-n4c5ccccc5c5ccccc54)cc3-2)c2cccc3c4ccccc4n1c23
• InChI: InChI=1S/C36H22BN3/c1-5-15-30-24(10-1)29-22-23(38-31-16-6-2-11-25(31)26-12-3-7-17-32(26)38)20-21-34(29)39-35-19-9-14-28-27-13-4-8-18-33(27)40(36(28)35)37(30)39/h1-22H
• InChIKey: MFXCKSKOSBLDNS-UHFFFAOYSA-N
• XLogP: 8.27
• TPSA: 13.10 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.41
LogP ≤ 5	8.27
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 6-carbazol-9-yl-2,16-diaza-15-boraheptacyclo[14.10.1.02,15.03,8.09,14.017,22.023,27]heptacosa-1(26),3(8),4,6,9,11,13,17,19,21,23(27),24-dodecaene?

The IUPAC name of 6-carbazol-9-yl-2,16-diaza-15-boraheptacyclo[14.10.1.02,15.03,8.09,14.017,22.023,27]heptacosa-1(26),3(8),4,6,9,11,13,17,19,21,23(27),24-dodecaene (CID 153430620) is 6-carbazol-9-yl-2,16-diaza-15-boraheptacyclo[14.10.1.02,15.03,8.09,14.017,22.023,27]heptacosa-1(26),3(8),4,6,9,11,13,17,19,21,23(27),24-dodecaene.

What is the SMILES notation for 6-carbazol-9-yl-2,16-diaza-15-boraheptacyclo[14.10.1.02,15.03,8.09,14.017,22.023,27]heptacosa-1(26),3(8),4,6,9,11,13,17,19,21,23(27),24-dodecaene?

The canonical SMILES for 6-carbazol-9-yl-2,16-diaza-15-boraheptacyclo[14.10.1.02,15.03,8.09,14.017,22.023,27]heptacosa-1(26),3(8),4,6,9,11,13,17,19,21,23(27),24-dodecaene is c1ccc2c(c1)B1N(c3ccc(-n4c5ccccc5c5ccccc54)cc3-2)c2cccc3c4ccccc4n1c23.

What is the InChIKey of 6-carbazol-9-yl-2,16-diaza-15-boraheptacyclo[14.10.1.02,15.03,8.09,14.017,22.023,27]heptacosa-1(26),3(8),4,6,9,11,13,17,19,21,23(27),24-dodecaene?

The InChIKey is MFXCKSKOSBLDNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22BN3/c1-5-15-30-24(10-1)29-22-23(38-31-16-6-2-11-25(31)26-12-3-7-17-32(26)38)20-21-34(29)39-35-19-9-14-28-27-13-4-8-18-33(27)40(36(28)35)37(30)39/h1-22H.

What are the key properties of 6-carbazol-9-yl-2,16-diaza-15-boraheptacyclo[14.10.1.02,15.03,8.09,14.017,22.023,27]heptacosa-1(26),3(8),4,6,9,11,13,17,19,21,23(27),24-dodecaene?

6-carbazol-9-yl-2,16-diaza-15-boraheptacyclo[14.10.1.02,15.03,8.09,14.017,22.023,27]heptacosa-1(26),3(8),4,6,9,11,13,17,19,21,23(27),24-dodecaene has a molecular weight of 507.41 g/mol, XLogP of 8.27, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-carbazol-9-yl-2,16-diaza-15-boraheptacyclo[14.10.1.02,15.03,8.09,14.017,22.023,27]heptacosa-1(26),3(8),4,6,9,11,13,17,19,21,23(27),24-dodecaene is sourced from PubChem (CID 153430620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).