18,24-di(carbazol-9-yl)-6-(3-phenylphenyl)-15-(4-phenylphenyl)-21-(9,9'-spirobi[fluorene]-2-yl)-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

C97H60BN5 — CID 176617435

About 18,24-di(carbazol-9-yl)-6-(3-phenylphenyl)-15-(4-phenylphenyl)-21-(9,9'-spirobi[fluorene]-2-yl)-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

18,24-di(carbazol-9-yl)-6-(3-phenylphenyl)-15-(4-phenylphenyl)-21-(9,9'-spirobi[fluorene]-2-yl)-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 176617435) has the molecular formula C97H60BN5 and a molecular weight of 1306.39 g/mol. Its IUPAC name is 18,24-di(carbazol-9-yl)-6-(3-phenylphenyl)-15-(4-phenylphenyl)-21-(9,9'-spirobi[fluorene]-2-yl)-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: 18,24-di(carbazol-9-yl)-6-(3-phenylphenyl)-15-(4-phenylphenyl)-21-(9,9'-spirobi[fluorene]-2-yl)-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: 176617435
• Molecular Formula: C97H60BN5
• Molecular Weight: 1306.39 g/mol
• Exact Mass: 1305.49
• IUPAC Name: 18,24-di(carbazol-9-yl)-6-(3-phenylphenyl)-15-(4-phenylphenyl)-21-(9,9'-spirobi[fluorene]-2-yl)-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(-n6c7ccccc7c7ccccc76)cc4N5c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4-5)c4ccc5c(c43)c3ccccc3n5-c3cccc(-c4ccccc4)c3)cc2)cc1
• InChI: InChI=1S/C97H60BN5/c1-3-24-61(25-4-1)63-46-48-65(49-47-63)103-93-60-69(102-87-43-20-12-35-76(87)77-36-13-21-44-88(77)102)59-92-95(93)98(84-54-55-90-94(96(84)103)78-37-14-22-45-89(78)100(90)66-29-23-28-64(56-66)62-26-5-2-6-27-62)83-53-51-68(99-85-41-18-10-33-74(85)75-34-11-19-42-86(75)99)58-91(83)101(92)67-50-52-73-72-32-9-17-40-81(72)97(82(73)57-67)79-38-15-7-30-70(79)71-31-8-16-39-80(71)97/h1-60H
• InChIKey: XUAJDNAUBSQPIX-UHFFFAOYSA-N
• XLogP: 22.74
• TPSA: 21.27 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1306.39
LogP ≤ 5	22.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 18,24-di(carbazol-9-yl)-6-(3-phenylphenyl)-15-(4-phenylphenyl)-21-(9,9'-spirobi[fluorene]-2-yl)-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 18,24-di(carbazol-9-yl)-6-(3-phenylphenyl)-15-(4-phenylphenyl)-21-(9,9'-spirobi[fluorene]-2-yl)-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 176617435) is 18,24-di(carbazol-9-yl)-6-(3-phenylphenyl)-15-(4-phenylphenyl)-21-(9,9'-spirobi[fluorene]-2-yl)-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 18,24-di(carbazol-9-yl)-6-(3-phenylphenyl)-15-(4-phenylphenyl)-21-(9,9'-spirobi[fluorene]-2-yl)-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 18,24-di(carbazol-9-yl)-6-(3-phenylphenyl)-15-(4-phenylphenyl)-21-(9,9'-spirobi[fluorene]-2-yl)-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(-n6c7ccccc7c7ccccc76)cc4N5c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4-5)c4ccc5c(c43)c3ccccc3n5-c3cccc(-c4ccccc4)c3)cc2)cc1.

What is the InChIKey of 18,24-di(carbazol-9-yl)-6-(3-phenylphenyl)-15-(4-phenylphenyl)-21-(9,9'-spirobi[fluorene]-2-yl)-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 XUAJDNAUBSQPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C97H60BN5/c1-3-24-61(25-4-1)63-46-48-65(49-47-63)103-93-60-69(102-87-43-20-12-35-76(87)77-36-13-21-44-88(77)102)59-92-95(93)98(84-54-55-90-94(96(84)103)78-37-14-22-45-89(78)100(90)66-29-23-28-64(56-66)62-26-5-2-6-27-62)83-53-51-68(99-85-41-18-10-33-74(85)75-34-11-19-42-86(75)99)58-91(83)101(92)67-50-52-73-72-32-9-17-40-81(72)97(82(73)57-67)79-38-15-7-30-70(79)71-31-8-16-39-80(71)97/h1-60H.

What are the key properties of 18,24-di(carbazol-9-yl)-6-(3-phenylphenyl)-15-(4-phenylphenyl)-21-(9,9'-spirobi[fluorene]-2-yl)-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?

18,24-di(carbazol-9-yl)-6-(3-phenylphenyl)-15-(4-phenylphenyl)-21-(9,9'-spirobi[fluorene]-2-yl)-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 1306.39 g/mol, XLogP of 22.74, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 18,24-di(carbazol-9-yl)-6-(3-phenylphenyl)-15-(4-phenylphenyl)-21-(9,9'-spirobi[fluorene]-2-yl)-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 176617435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).