24-tert-butyl-6,11-di(carbazol-9-yl)-17,19-bis(2-phenylphenyl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15,17,19,22,24-dodecaene

C76H52BN3O — CID 155637331

About 24-tert-butyl-6,11-di(carbazol-9-yl)-17,19-bis(2-phenylphenyl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15,17,19,22,24-dodecaene

24-tert-butyl-6,11-di(carbazol-9-yl)-17,19-bis(2-phenylphenyl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15,17,19,22,24-dodecaene (PubChem CID 155637331) has the molecular formula C76H52BN3O and a molecular weight of 1034.08 g/mol. Its IUPAC name is 24-tert-butyl-6,11-di(carbazol-9-yl)-17,19-bis(2-phenylphenyl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15,17,19,22,24-dodecaene.

Molecular Properties

• Compound Name: 24-tert-butyl-6,11-di(carbazol-9-yl)-17,19-bis(2-phenylphenyl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15,17,19,22,24-dodecaene
• PubChem CID: 155637331
• Molecular Formula: C76H52BN3O
• Molecular Weight: 1034.08 g/mol
• Exact Mass: 1033.42
• IUPAC Name: 24-tert-butyl-6,11-di(carbazol-9-yl)-17,19-bis(2-phenylphenyl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15,17,19,22,24-dodecaene
• SMILES: CC(C)(C)c1cc2c3c(c1)-n1c4ccc(-n5c6ccccc6c6ccccc65)cc4c4cc(-n5c6ccccc6c6ccccc65)cc(c41)B3c1cc(-c3ccccc3-c3ccccc3)cc(-c3ccccc3-c3ccccc3)c1O2
• InChI: InChI=1S/C76H52BN3O/c1-76(2,3)50-42-71-73-72(43-50)81-75-63(56-29-13-12-27-54(56)48-24-8-5-9-25-48)40-49(55-28-11-10-26-53(55)47-22-6-4-7-23-47)41-65(75)77(73)64-46-52(79-68-36-20-16-32-59(68)60-33-17-21-37-69(60)79)45-62-61-44-51(38-39-70(61)80(71)74(62)64)78-66-34-18-14-30-57(66)58-31-15-19-35-67(58)78/h4-46H,1-3H3
• InChIKey: WNXHOAZFVUPINE-UHFFFAOYSA-N
• XLogP: 17.88
• TPSA: 24.02 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1034.08
LogP ≤ 5	17.88
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-tert-butyl-6,11-di(carbazol-9-yl)-17,19-bis(2-phenylphenyl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15,17,19,22,24-dodecaene?

The IUPAC name of 24-tert-butyl-6,11-di(carbazol-9-yl)-17,19-bis(2-phenylphenyl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15,17,19,22,24-dodecaene (CID 155637331) is 24-tert-butyl-6,11-di(carbazol-9-yl)-17,19-bis(2-phenylphenyl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15,17,19,22,24-dodecaene.

What is the SMILES notation for 24-tert-butyl-6,11-di(carbazol-9-yl)-17,19-bis(2-phenylphenyl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15,17,19,22,24-dodecaene?

The canonical SMILES for 24-tert-butyl-6,11-di(carbazol-9-yl)-17,19-bis(2-phenylphenyl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15,17,19,22,24-dodecaene is CC(C)(C)c1cc2c3c(c1)-n1c4ccc(-n5c6ccccc6c6ccccc65)cc4c4cc(-n5c6ccccc6c6ccccc65)cc(c41)B3c1cc(-c3ccccc3-c3ccccc3)cc(-c3ccccc3-c3ccccc3)c1O2.

What is the InChIKey of 24-tert-butyl-6,11-di(carbazol-9-yl)-17,19-bis(2-phenylphenyl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15,17,19,22,24-dodecaene?

The InChIKey is WNXHOAZFVUPINE-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H52BN3O/c1-76(2,3)50-42-71-73-72(43-50)81-75-63(56-29-13-12-27-54(56)48-24-8-5-9-25-48)40-49(55-28-11-10-26-53(55)47-22-6-4-7-23-47)41-65(75)77(73)64-46-52(79-68-36-20-16-32-59(68)60-33-17-21-37-69(60)79)45-62-61-44-51(38-39-70(61)80(71)74(62)64)78-66-34-18-14-30-57(66)58-31-15-19-35-67(58)78/h4-46H,1-3H3.

What are the key properties of 24-tert-butyl-6,11-di(carbazol-9-yl)-17,19-bis(2-phenylphenyl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15,17,19,22,24-dodecaene?

24-tert-butyl-6,11-di(carbazol-9-yl)-17,19-bis(2-phenylphenyl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15,17,19,22,24-dodecaene has a molecular weight of 1034.08 g/mol, XLogP of 17.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 24-tert-butyl-6,11-di(carbazol-9-yl)-17,19-bis(2-phenylphenyl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15,17,19,22,24-dodecaene is sourced from PubChem (CID 155637331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).