24-[2,7-bis(3,5-diphenylphenyl)carbazol-9-yl]-21-phenyl-11,17-bis[2-(4-phenylphenyl)phenyl]-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9(27),10,12,15(20),16,18,22,24-dodecaene

C114H74BN3 — CID 155618016

About 24-[2,7-bis(3,5-diphenylphenyl)carbazol-9-yl]-21-phenyl-11,17-bis[2-(4-phenylphenyl)phenyl]-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9(27),10,12,15(20),16,18,22,24-dodecaene

24-[2,7-bis(3,5-diphenylphenyl)carbazol-9-yl]-21-phenyl-11,17-bis[2-(4-phenylphenyl)phenyl]-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9(27),10,12,15(20),16,18,22,24-dodecaene (PubChem CID 155618016) has the molecular formula C114H74BN3 and a molecular weight of 1496.68 g/mol. Its IUPAC name is 24-[2,7-bis(3,5-diphenylphenyl)carbazol-9-yl]-21-phenyl-11,17-bis[2-(4-phenylphenyl)phenyl]-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9(27),10,12,15(20),16,18,22,24-dodecaene.

Molecular Properties

• Compound Name: 24-[2,7-bis(3,5-diphenylphenyl)carbazol-9-yl]-21-phenyl-11,17-bis[2-(4-phenylphenyl)phenyl]-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9(27),10,12,15(20),16,18,22,24-dodecaene
• PubChem CID: 155618016
• Molecular Formula: C114H74BN3
• Molecular Weight: 1496.68 g/mol
• Exact Mass: 1495.60
• IUPAC Name: 24-[2,7-bis(3,5-diphenylphenyl)carbazol-9-yl]-21-phenyl-11,17-bis[2-(4-phenylphenyl)phenyl]-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9(27),10,12,15(20),16,18,22,24-dodecaene
• SMILES: c1ccc(-c2ccc(-c3ccccc3-c3ccc4c(c3)B3c5c(cc(-n6c7cc(-c8cc(-c9ccccc9)cc(-c9ccccc9)c8)ccc7c7ccc(-c8cc(-c9ccccc9)cc(-c9ccccc9)c8)cc76)cc5-n5c6ccccc6c6cc(-c7ccccc7-c7ccc(-c8ccccc8)cc7)cc3c65)N4c3ccccc3)cc2)cc1
• InChI: InChI=1S/C114H74BN3/c1-8-28-75(29-9-1)81-48-52-83(53-49-81)97-42-22-24-44-99(97)87-58-61-108-105(69-87)115-106-70-94(100-45-25-23-43-98(100)84-54-50-82(51-55-84)76-30-10-2-11-31-76)68-104-101-46-26-27-47-107(101)118(114(104)106)112-74-96(73-111(113(112)115)116(108)95-40-20-7-21-41-95)117-109-71-85(92-64-88(77-32-12-3-13-33-77)62-89(65-92)78-34-14-4-15-35-78)56-59-102(109)103-60-57-86(72-110(103)117)93-66-90(79-36-16-5-17-37-79)63-91(67-93)80-38-18-6-19-39-80/h1-74H
• InChIKey: XQNZZLVUAVWBPQ-UHFFFAOYSA-N
• XLogP: 28.50
• TPSA: 13.10 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1496.68
LogP ≤ 5	28.50
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 24-[2,7-bis(3,5-diphenylphenyl)carbazol-9-yl]-21-phenyl-11,17-bis[2-(4-phenylphenyl)phenyl]-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9(27),10,12,15(20),16,18,22,24-dodecaene?

The IUPAC name of 24-[2,7-bis(3,5-diphenylphenyl)carbazol-9-yl]-21-phenyl-11,17-bis[2-(4-phenylphenyl)phenyl]-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9(27),10,12,15(20),16,18,22,24-dodecaene (CID 155618016) is 24-[2,7-bis(3,5-diphenylphenyl)carbazol-9-yl]-21-phenyl-11,17-bis[2-(4-phenylphenyl)phenyl]-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9(27),10,12,15(20),16,18,22,24-dodecaene.

What is the SMILES notation for 24-[2,7-bis(3,5-diphenylphenyl)carbazol-9-yl]-21-phenyl-11,17-bis[2-(4-phenylphenyl)phenyl]-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9(27),10,12,15(20),16,18,22,24-dodecaene?

The canonical SMILES for 24-[2,7-bis(3,5-diphenylphenyl)carbazol-9-yl]-21-phenyl-11,17-bis[2-(4-phenylphenyl)phenyl]-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9(27),10,12,15(20),16,18,22,24-dodecaene is c1ccc(-c2ccc(-c3ccccc3-c3ccc4c(c3)B3c5c(cc(-n6c7cc(-c8cc(-c9ccccc9)cc(-c9ccccc9)c8)ccc7c7ccc(-c8cc(-c9ccccc9)cc(-c9ccccc9)c8)cc76)cc5-n5c6ccccc6c6cc(-c7ccccc7-c7ccc(-c8ccccc8)cc7)cc3c65)N4c3ccccc3)cc2)cc1.

What is the InChIKey of 24-[2,7-bis(3,5-diphenylphenyl)carbazol-9-yl]-21-phenyl-11,17-bis[2-(4-phenylphenyl)phenyl]-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9(27),10,12,15(20),16,18,22,24-dodecaene?

The InChIKey is XQNZZLVUAVWBPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C114H74BN3/c1-8-28-75(29-9-1)81-48-52-83(53-49-81)97-42-22-24-44-99(97)87-58-61-108-105(69-87)115-106-70-94(100-45-25-23-43-98(100)84-54-50-82(51-55-84)76-30-10-2-11-31-76)68-104-101-46-26-27-47-107(101)118(114(104)106)112-74-96(73-111(113(112)115)116(108)95-40-20-7-21-41-95)117-109-71-85(92-64-88(77-32-12-3-13-33-77)62-89(65-92)78-34-14-4-15-35-78)56-59-102(109)103-60-57-86(72-110(103)117)93-66-90(79-36-16-5-17-37-79)63-91(67-93)80-38-18-6-19-39-80/h1-74H.

What are the key properties of 24-[2,7-bis(3,5-diphenylphenyl)carbazol-9-yl]-21-phenyl-11,17-bis[2-(4-phenylphenyl)phenyl]-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9(27),10,12,15(20),16,18,22,24-dodecaene?

24-[2,7-bis(3,5-diphenylphenyl)carbazol-9-yl]-21-phenyl-11,17-bis[2-(4-phenylphenyl)phenyl]-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9(27),10,12,15(20),16,18,22,24-dodecaene has a molecular weight of 1496.68 g/mol, XLogP of 28.50, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 24-[2,7-bis(3,5-diphenylphenyl)carbazol-9-yl]-21-phenyl-11,17-bis[2-(4-phenylphenyl)phenyl]-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9(27),10,12,15(20),16,18,22,24-dodecaene is sourced from PubChem (CID 155618016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).