24-carbazol-9-yl-6,21-bis(3-phenylphenyl)-15-(4-phenylphenyl)-6,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16(28),17,19,22(27),23,25-dodecaene

C72H47BN4 — CID 170684077

About 24-carbazol-9-yl-6,21-bis(3-phenylphenyl)-15-(4-phenylphenyl)-6,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16(28),17,19,22(27),23,25-dodecaene

24-carbazol-9-yl-6,21-bis(3-phenylphenyl)-15-(4-phenylphenyl)-6,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16(28),17,19,22(27),23,25-dodecaene (PubChem CID 170684077) has the molecular formula C72H47BN4 and a molecular weight of 979.01 g/mol. Its IUPAC name is 24-carbazol-9-yl-6,21-bis(3-phenylphenyl)-15-(4-phenylphenyl)-6,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16(28),17,19,22(27),23,25-dodecaene.

Molecular Properties

• Compound Name: 24-carbazol-9-yl-6,21-bis(3-phenylphenyl)-15-(4-phenylphenyl)-6,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16(28),17,19,22(27),23,25-dodecaene
• PubChem CID: 170684077
• Molecular Formula: C72H47BN4
• Molecular Weight: 979.01 g/mol
• Exact Mass: 978.39
• IUPAC Name: 24-carbazol-9-yl-6,21-bis(3-phenylphenyl)-15-(4-phenylphenyl)-6,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16(28),17,19,22(27),23,25-dodecaene
• SMILES: c1ccc(-c2ccc(N3c4cccc5c4B(c4ccc(-n6c7ccccc7c7ccccc76)cc4N5c4cccc(-c5ccccc5)c4)c4ccc5c(c43)c3ccccc3n5-c3cccc(-c4ccccc4)c3)cc2)cc1
• InChI: InChI=1S/C72H47BN4/c1-4-19-48(20-5-1)51-37-39-54(40-38-51)77-68-36-18-35-67-71(68)73(62-43-44-66-70(72(62)77)60-31-12-15-34-65(60)75(66)55-27-16-25-52(45-55)49-21-6-2-7-22-49)61-42-41-57(74-63-32-13-10-29-58(63)59-30-11-14-33-64(59)74)47-69(61)76(67)56-28-17-26-53(46-56)50-23-8-3-9-24-50/h1-47H
• InChIKey: BZRWCXCALBYEMT-UHFFFAOYSA-N
• XLogP: 16.96
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	979.01
LogP ≤ 5	16.96
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 24-carbazol-9-yl-6,21-bis(3-phenylphenyl)-15-(4-phenylphenyl)-6,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16(28),17,19,22(27),23,25-dodecaene?

The IUPAC name of 24-carbazol-9-yl-6,21-bis(3-phenylphenyl)-15-(4-phenylphenyl)-6,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16(28),17,19,22(27),23,25-dodecaene (CID 170684077) is 24-carbazol-9-yl-6,21-bis(3-phenylphenyl)-15-(4-phenylphenyl)-6,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16(28),17,19,22(27),23,25-dodecaene.

What is the SMILES notation for 24-carbazol-9-yl-6,21-bis(3-phenylphenyl)-15-(4-phenylphenyl)-6,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16(28),17,19,22(27),23,25-dodecaene?

The canonical SMILES for 24-carbazol-9-yl-6,21-bis(3-phenylphenyl)-15-(4-phenylphenyl)-6,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16(28),17,19,22(27),23,25-dodecaene is c1ccc(-c2ccc(N3c4cccc5c4B(c4ccc(-n6c7ccccc7c7ccccc76)cc4N5c4cccc(-c5ccccc5)c4)c4ccc5c(c43)c3ccccc3n5-c3cccc(-c4ccccc4)c3)cc2)cc1.

What is the InChIKey of 24-carbazol-9-yl-6,21-bis(3-phenylphenyl)-15-(4-phenylphenyl)-6,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16(28),17,19,22(27),23,25-dodecaene?

The InChIKey is BZRWCXCALBYEMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H47BN4/c1-4-19-48(20-5-1)51-37-39-54(40-38-51)77-68-36-18-35-67-71(68)73(62-43-44-66-70(72(62)77)60-31-12-15-34-65(60)75(66)55-27-16-25-52(45-55)49-21-6-2-7-22-49)61-42-41-57(74-63-32-13-10-29-58(63)59-30-11-14-33-64(59)74)47-69(61)76(67)56-28-17-26-53(46-56)50-23-8-3-9-24-50/h1-47H.

What are the key properties of 24-carbazol-9-yl-6,21-bis(3-phenylphenyl)-15-(4-phenylphenyl)-6,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16(28),17,19,22(27),23,25-dodecaene?

24-carbazol-9-yl-6,21-bis(3-phenylphenyl)-15-(4-phenylphenyl)-6,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16(28),17,19,22(27),23,25-dodecaene has a molecular weight of 979.01 g/mol, XLogP of 16.96, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 24-carbazol-9-yl-6,21-bis(3-phenylphenyl)-15-(4-phenylphenyl)-6,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16(28),17,19,22(27),23,25-dodecaene is sourced from PubChem (CID 170684077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).