18-carbazol-9-yl-6-(2,6-diphenylphenyl)-24-phenyl-21-(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

C84H55BN4 — CID 170684103

About 18-carbazol-9-yl-6-(2,6-diphenylphenyl)-24-phenyl-21-(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

18-carbazol-9-yl-6-(2,6-diphenylphenyl)-24-phenyl-21-(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 170684103) has the molecular formula C84H55BN4 and a molecular weight of 1131.20 g/mol. Its IUPAC name is 18-carbazol-9-yl-6-(2,6-diphenylphenyl)-24-phenyl-21-(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: 18-carbazol-9-yl-6-(2,6-diphenylphenyl)-24-phenyl-21-(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: 170684103
• Molecular Formula: C84H55BN4
• Molecular Weight: 1131.20 g/mol
• Exact Mass: 1130.45
• IUPAC Name: 18-carbazol-9-yl-6-(2,6-diphenylphenyl)-24-phenyl-21-(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(N3c4cc(-n5c6ccccc6c6ccccc65)cc5c4B(c4ccc(-c6ccccc6)cc4N5c4cccc(-c5ccccc5)c4)c4ccc5c(c43)c3ccccc3n5-c3c(-c4ccccc4)cccc3-c3ccccc3)cc2)cc1
• InChI: InChI=1S/C84H55BN4/c1-6-24-56(25-7-1)59-44-47-64(48-45-59)88-80-55-66(87-74-41-19-16-36-69(74)70-37-17-20-42-75(70)87)54-79-82(80)85(72-49-46-63(58-28-10-3-11-29-58)53-78(72)86(79)65-35-22-34-62(52-65)57-26-8-2-9-27-57)73-50-51-77-81(84(73)88)71-38-18-21-43-76(71)89(77)83-67(60-30-12-4-13-31-60)39-23-40-68(83)61-32-14-5-15-33-61/h1-55H
• InChIKey: KJYRKZGBOUMGHC-UHFFFAOYSA-N
• XLogP: 20.30
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1131.20
LogP ≤ 5	20.30
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 18-carbazol-9-yl-6-(2,6-diphenylphenyl)-24-phenyl-21-(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 18-carbazol-9-yl-6-(2,6-diphenylphenyl)-24-phenyl-21-(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 170684103) is 18-carbazol-9-yl-6-(2,6-diphenylphenyl)-24-phenyl-21-(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 18-carbazol-9-yl-6-(2,6-diphenylphenyl)-24-phenyl-21-(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 18-carbazol-9-yl-6-(2,6-diphenylphenyl)-24-phenyl-21-(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(N3c4cc(-n5c6ccccc6c6ccccc65)cc5c4B(c4ccc(-c6ccccc6)cc4N5c4cccc(-c5ccccc5)c4)c4ccc5c(c43)c3ccccc3n5-c3c(-c4ccccc4)cccc3-c3ccccc3)cc2)cc1.

What is the InChIKey of 18-carbazol-9-yl-6-(2,6-diphenylphenyl)-24-phenyl-21-(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 KJYRKZGBOUMGHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H55BN4/c1-6-24-56(25-7-1)59-44-47-64(48-45-59)88-80-55-66(87-74-41-19-16-36-69(74)70-37-17-20-42-75(70)87)54-79-82(80)85(72-49-46-63(58-28-10-3-11-29-58)53-78(72)86(79)65-35-22-34-62(52-65)57-26-8-2-9-27-57)73-50-51-77-81(84(73)88)71-38-18-21-43-76(71)89(77)83-67(60-30-12-4-13-31-60)39-23-40-68(83)61-32-14-5-15-33-61/h1-55H.

What are the key properties of 18-carbazol-9-yl-6-(2,6-diphenylphenyl)-24-phenyl-21-(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?

18-carbazol-9-yl-6-(2,6-diphenylphenyl)-24-phenyl-21-(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 1131.20 g/mol, XLogP of 20.30, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 18-carbazol-9-yl-6-(2,6-diphenylphenyl)-24-phenyl-21-(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 170684103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).