5,21-diphenyl-24-(2-phenylcarbazol-9-yl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9,11,13(27),15,17,19,22,24-dodecaene

C54H34BN3 — CID 155618088

About 5,21-diphenyl-24-(2-phenylcarbazol-9-yl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9,11,13(27),15,17,19,22,24-dodecaene

5,21-diphenyl-24-(2-phenylcarbazol-9-yl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9,11,13(27),15,17,19,22,24-dodecaene (PubChem CID 155618088) has the molecular formula C54H34BN3 and a molecular weight of 735.70 g/mol. Its IUPAC name is 5,21-diphenyl-24-(2-phenylcarbazol-9-yl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9,11,13(27),15,17,19,22,24-dodecaene.

Molecular Properties

• Compound Name: 5,21-diphenyl-24-(2-phenylcarbazol-9-yl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9,11,13(27),15,17,19,22,24-dodecaene
• PubChem CID: 155618088
• Molecular Formula: C54H34BN3
• Molecular Weight: 735.70 g/mol
• Exact Mass: 735.28
• IUPAC Name: 5,21-diphenyl-24-(2-phenylcarbazol-9-yl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9,11,13(27),15,17,19,22,24-dodecaene
• SMILES: c1ccc(-c2ccc3c4ccccc4n(-c4cc5c6c(c4)-n4c7cc(-c8ccccc8)ccc7c7cccc(c74)B6c4ccccc4N5c4ccccc4)c3c2)cc1
• InChI: InChI=1S/C54H34BN3/c1-4-15-35(16-5-1)37-27-29-42-41-21-10-12-25-47(41)57(49(42)31-37)40-33-51-53-52(34-40)58-50-32-38(36-17-6-2-7-18-36)28-30-43(50)44-22-14-24-46(54(44)58)55(53)45-23-11-13-26-48(45)56(51)39-19-8-3-9-20-39/h1-34H
• InChIKey: IPKSAOWOHAXXJR-UHFFFAOYSA-N
• XLogP: 11.83
• TPSA: 13.10 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.70
LogP ≤ 5	11.83
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 5,21-diphenyl-24-(2-phenylcarbazol-9-yl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9,11,13(27),15,17,19,22,24-dodecaene?

The IUPAC name of 5,21-diphenyl-24-(2-phenylcarbazol-9-yl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9,11,13(27),15,17,19,22,24-dodecaene (CID 155618088) is 5,21-diphenyl-24-(2-phenylcarbazol-9-yl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9,11,13(27),15,17,19,22,24-dodecaene.

What is the SMILES notation for 5,21-diphenyl-24-(2-phenylcarbazol-9-yl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9,11,13(27),15,17,19,22,24-dodecaene?

The canonical SMILES for 5,21-diphenyl-24-(2-phenylcarbazol-9-yl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9,11,13(27),15,17,19,22,24-dodecaene is c1ccc(-c2ccc3c4ccccc4n(-c4cc5c6c(c4)-n4c7cc(-c8ccccc8)ccc7c7cccc(c74)B6c4ccccc4N5c4ccccc4)c3c2)cc1.

What is the InChIKey of 5,21-diphenyl-24-(2-phenylcarbazol-9-yl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9,11,13(27),15,17,19,22,24-dodecaene?

The InChIKey is IPKSAOWOHAXXJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H34BN3/c1-4-15-35(16-5-1)37-27-29-42-41-21-10-12-25-47(41)57(49(42)31-37)40-33-51-53-52(34-40)58-50-32-38(36-17-6-2-7-18-36)28-30-43(50)44-22-14-24-46(54(44)58)55(53)45-23-11-13-26-48(45)56(51)39-19-8-3-9-20-39/h1-34H.

What are the key properties of 5,21-diphenyl-24-(2-phenylcarbazol-9-yl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9,11,13(27),15,17,19,22,24-dodecaene?

5,21-diphenyl-24-(2-phenylcarbazol-9-yl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9,11,13(27),15,17,19,22,24-dodecaene has a molecular weight of 735.70 g/mol, XLogP of 11.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5,21-diphenyl-24-(2-phenylcarbazol-9-yl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9,11,13(27),15,17,19,22,24-dodecaene is sourced from PubChem (CID 155618088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).