25-carbazol-9-yl-2,16,26-triaza-15-boraheptacyclo[14.10.1.02,15.03,8.09,14.017,22.023,27]heptacosa-1(27),3,5,7,9,11,13,17,19,21,23,25-dodecaene

C35H21BN4 — CID 153430688

About 25-carbazol-9-yl-2,16,26-triaza-15-boraheptacyclo[14.10.1.02,15.03,8.09,14.017,22.023,27]heptacosa-1(27),3,5,7,9,11,13,17,19,21,23,25-dodecaene

25-carbazol-9-yl-2,16,26-triaza-15-boraheptacyclo[14.10.1.02,15.03,8.09,14.017,22.023,27]heptacosa-1(27),3,5,7,9,11,13,17,19,21,23,25-dodecaene (PubChem CID 153430688) has the molecular formula C35H21BN4 and a molecular weight of 508.39 g/mol. Its IUPAC name is 25-carbazol-9-yl-2,16,26-triaza-15-boraheptacyclo[14.10.1.02,15.03,8.09,14.017,22.023,27]heptacosa-1(27),3,5,7,9,11,13,17,19,21,23,25-dodecaene.

Molecular Properties

• Compound Name: 25-carbazol-9-yl-2,16,26-triaza-15-boraheptacyclo[14.10.1.02,15.03,8.09,14.017,22.023,27]heptacosa-1(27),3,5,7,9,11,13,17,19,21,23,25-dodecaene
• PubChem CID: 153430688
• Molecular Formula: C35H21BN4
• Molecular Weight: 508.39 g/mol
• Exact Mass: 508.19
• IUPAC Name: 25-carbazol-9-yl-2,16,26-triaza-15-boraheptacyclo[14.10.1.02,15.03,8.09,14.017,22.023,27]heptacosa-1(27),3,5,7,9,11,13,17,19,21,23,25-dodecaene
• SMILES: c1ccc2c(c1)B1N(c3ccccc3-2)c2nc(-n3c4ccccc4c4ccccc43)cc3c4ccccc4n1c23
• InChI: InChI=1S/C35H21BN4/c1-6-16-28-22(11-1)23-12-4-10-20-32(23)40-35-34-27(26-15-5-9-19-31(26)39(34)36(28)40)21-33(37-35)38-29-17-7-2-13-24(29)25-14-3-8-18-30(25)38/h1-21H
• InChIKey: IJKRYHZDTQFHGV-UHFFFAOYSA-N
• XLogP: 7.66
• TPSA: 25.99 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.39
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 25-carbazol-9-yl-2,16,26-triaza-15-boraheptacyclo[14.10.1.02,15.03,8.09,14.017,22.023,27]heptacosa-1(27),3,5,7,9,11,13,17,19,21,23,25-dodecaene?

The IUPAC name of 25-carbazol-9-yl-2,16,26-triaza-15-boraheptacyclo[14.10.1.02,15.03,8.09,14.017,22.023,27]heptacosa-1(27),3,5,7,9,11,13,17,19,21,23,25-dodecaene (CID 153430688) is 25-carbazol-9-yl-2,16,26-triaza-15-boraheptacyclo[14.10.1.02,15.03,8.09,14.017,22.023,27]heptacosa-1(27),3,5,7,9,11,13,17,19,21,23,25-dodecaene.

What is the SMILES notation for 25-carbazol-9-yl-2,16,26-triaza-15-boraheptacyclo[14.10.1.02,15.03,8.09,14.017,22.023,27]heptacosa-1(27),3,5,7,9,11,13,17,19,21,23,25-dodecaene?

The canonical SMILES for 25-carbazol-9-yl-2,16,26-triaza-15-boraheptacyclo[14.10.1.02,15.03,8.09,14.017,22.023,27]heptacosa-1(27),3,5,7,9,11,13,17,19,21,23,25-dodecaene is c1ccc2c(c1)B1N(c3ccccc3-2)c2nc(-n3c4ccccc4c4ccccc43)cc3c4ccccc4n1c23.

What is the InChIKey of 25-carbazol-9-yl-2,16,26-triaza-15-boraheptacyclo[14.10.1.02,15.03,8.09,14.017,22.023,27]heptacosa-1(27),3,5,7,9,11,13,17,19,21,23,25-dodecaene?

The InChIKey is IJKRYHZDTQFHGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H21BN4/c1-6-16-28-22(11-1)23-12-4-10-20-32(23)40-35-34-27(26-15-5-9-19-31(26)39(34)36(28)40)21-33(37-35)38-29-17-7-2-13-24(29)25-14-3-8-18-30(25)38/h1-21H.

What are the key properties of 25-carbazol-9-yl-2,16,26-triaza-15-boraheptacyclo[14.10.1.02,15.03,8.09,14.017,22.023,27]heptacosa-1(27),3,5,7,9,11,13,17,19,21,23,25-dodecaene?

25-carbazol-9-yl-2,16,26-triaza-15-boraheptacyclo[14.10.1.02,15.03,8.09,14.017,22.023,27]heptacosa-1(27),3,5,7,9,11,13,17,19,21,23,25-dodecaene has a molecular weight of 508.39 g/mol, XLogP of 7.66, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 25-carbazol-9-yl-2,16,26-triaza-15-boraheptacyclo[14.10.1.02,15.03,8.09,14.017,22.023,27]heptacosa-1(27),3,5,7,9,11,13,17,19,21,23,25-dodecaene is sourced from PubChem (CID 153430688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).