18-carbazol-9-yl-6-(2,6-diphenylphenyl)-24-phenyl-15-(3-phenylphenyl)-21-(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),7,9,11,16,18,20(28),22(27),23,25-dodecaene

C84H55BN4 — CID 170684045

About 18-carbazol-9-yl-6-(2,6-diphenylphenyl)-24-phenyl-15-(3-phenylphenyl)-21-(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),7,9,11,16,18,20(28),22(27),23,25-dodecaene

18-carbazol-9-yl-6-(2,6-diphenylphenyl)-24-phenyl-15-(3-phenylphenyl)-21-(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),7,9,11,16,18,20(28),22(27),23,25-dodecaene (PubChem CID 170684045) 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-15-(3-phenylphenyl)-21-(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),7,9,11,16,18,20(28),22(27),23,25-dodecaene.

Molecular Properties

• Compound Name: 18-carbazol-9-yl-6-(2,6-diphenylphenyl)-24-phenyl-15-(3-phenylphenyl)-21-(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),7,9,11,16,18,20(28),22(27),23,25-dodecaene
• PubChem CID: 170684045
• 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-15-(3-phenylphenyl)-21-(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),7,9,11,16,18,20(28),22(27),23,25-dodecaene
• SMILES: c1ccc(-c2ccc(N3c4cc(-c5ccccc5)ccc4B4c5ccc6c(c5N(c5cccc(-c7ccccc7)c5)c5cc(-n7c8ccccc8c8ccccc87)cc3c54)c3ccccc3n6-c3c(-c4ccccc4)cccc3-c3ccccc3)cc2)cc1
• InChI: InChI=1S/C84H55BN4/c1-6-24-56(25-7-1)59-44-47-64(48-45-59)86-78-53-63(58-28-10-3-11-29-58)46-49-72(78)85-73-50-51-77-81(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)84(73)88(65-35-22-34-62(52-65)57-26-8-2-9-27-57)80-55-66(54-79(86)82(80)85)87-74-41-19-16-36-69(74)70-37-17-20-42-75(70)87/h1-55H
• InChIKey: XMSKXULZYPPQGT-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-15-(3-phenylphenyl)-21-(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),7,9,11,16,18,20(28),22(27),23,25-dodecaene?

The IUPAC name of 18-carbazol-9-yl-6-(2,6-diphenylphenyl)-24-phenyl-15-(3-phenylphenyl)-21-(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),7,9,11,16,18,20(28),22(27),23,25-dodecaene (CID 170684045) is 18-carbazol-9-yl-6-(2,6-diphenylphenyl)-24-phenyl-15-(3-phenylphenyl)-21-(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),7,9,11,16,18,20(28),22(27),23,25-dodecaene.

What is the SMILES notation for 18-carbazol-9-yl-6-(2,6-diphenylphenyl)-24-phenyl-15-(3-phenylphenyl)-21-(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),7,9,11,16,18,20(28),22(27),23,25-dodecaene?

The canonical SMILES for 18-carbazol-9-yl-6-(2,6-diphenylphenyl)-24-phenyl-15-(3-phenylphenyl)-21-(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),7,9,11,16,18,20(28),22(27),23,25-dodecaene is c1ccc(-c2ccc(N3c4cc(-c5ccccc5)ccc4B4c5ccc6c(c5N(c5cccc(-c7ccccc7)c5)c5cc(-n7c8ccccc8c8ccccc87)cc3c54)c3ccccc3n6-c3c(-c4ccccc4)cccc3-c3ccccc3)cc2)cc1.

What is the InChIKey of 18-carbazol-9-yl-6-(2,6-diphenylphenyl)-24-phenyl-15-(3-phenylphenyl)-21-(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),7,9,11,16,18,20(28),22(27),23,25-dodecaene?

The InChIKey is XMSKXULZYPPQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H55BN4/c1-6-24-56(25-7-1)59-44-47-64(48-45-59)86-78-53-63(58-28-10-3-11-29-58)46-49-72(78)85-73-50-51-77-81(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)84(73)88(65-35-22-34-62(52-65)57-26-8-2-9-27-57)80-55-66(54-79(86)82(80)85)87-74-41-19-16-36-69(74)70-37-17-20-42-75(70)87/h1-55H.

What are the key properties of 18-carbazol-9-yl-6-(2,6-diphenylphenyl)-24-phenyl-15-(3-phenylphenyl)-21-(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),7,9,11,16,18,20(28),22(27),23,25-dodecaene?

18-carbazol-9-yl-6-(2,6-diphenylphenyl)-24-phenyl-15-(3-phenylphenyl)-21-(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),7,9,11,16,18,20(28),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-15-(3-phenylphenyl)-21-(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),7,9,11,16,18,20(28),22(27),23,25-dodecaene is sourced from PubChem (CID 170684045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).