5,23-ditert-butyl-36-carbazol-9-yl-29-phenyl-33-(4-phenylphenyl)-14-oxa-1,33-diaza-26-boranonacyclo[19.17.1.126,34.02,7.08,13.015,20.025,39.027,32.038,40]tetraconta-2(7),3,5,8,10,12,15,17,19,21(39),22,24,27(32),28,30,34(40),35,37-octadecaene

C74H58BN3O — CID 176831967

About 5,23-ditert-butyl-36-carbazol-9-yl-29-phenyl-33-(4-phenylphenyl)-14-oxa-1,33-diaza-26-boranonacyclo[19.17.1.126,34.02,7.08,13.015,20.025,39.027,32.038,40]tetraconta-2(7),3,5,8,10,12,15,17,19,21(39),22,24,27(32),28,30,34(40),35,37-octadecaene

5,23-ditert-butyl-36-carbazol-9-yl-29-phenyl-33-(4-phenylphenyl)-14-oxa-1,33-diaza-26-boranonacyclo[19.17.1.126,34.02,7.08,13.015,20.025,39.027,32.038,40]tetraconta-2(7),3,5,8,10,12,15,17,19,21(39),22,24,27(32),28,30,34(40),35,37-octadecaene (PubChem CID 176831967) has the molecular formula C74H58BN3O and a molecular weight of 1016.11 g/mol. Its IUPAC name is 5,23-ditert-butyl-36-carbazol-9-yl-29-phenyl-33-(4-phenylphenyl)-14-oxa-1,33-diaza-26-boranonacyclo[19.17.1.126,34.02,7.08,13.015,20.025,39.027,32.038,40]tetraconta-2(7),3,5,8,10,12,15,17,19,21(39),22,24,27(32),28,30,34(40),35,37-octadecaene.

Molecular Properties

• Compound Name: 5,23-ditert-butyl-36-carbazol-9-yl-29-phenyl-33-(4-phenylphenyl)-14-oxa-1,33-diaza-26-boranonacyclo[19.17.1.126,34.02,7.08,13.015,20.025,39.027,32.038,40]tetraconta-2(7),3,5,8,10,12,15,17,19,21(39),22,24,27(32),28,30,34(40),35,37-octadecaene
• PubChem CID: 176831967
• Molecular Formula: C74H58BN3O
• Molecular Weight: 1016.11 g/mol
• Exact Mass: 1015.47
• IUPAC Name: 5,23-ditert-butyl-36-carbazol-9-yl-29-phenyl-33-(4-phenylphenyl)-14-oxa-1,33-diaza-26-boranonacyclo[19.17.1.126,34.02,7.08,13.015,20.025,39.027,32.038,40]tetraconta-2(7),3,5,8,10,12,15,17,19,21(39),22,24,27(32),28,30,34(40),35,37-octadecaene
• SMILES: CC(C)(C)c1ccc2c(c1)-c1ccccc1Oc1ccccc1-c1cc(C(C)(C)C)cc3c1N2c1cc(-n2c4ccccc4c4ccccc42)cc2c1B3c1cc(-c3ccccc3)ccc1N2c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C74H58BN3O/c1-73(2,3)51-36-40-65-59(42-51)57-27-15-19-31-69(57)79-70-32-20-16-28-58(70)60-43-52(74(4,5)6)44-62-72(60)78(65)68-46-54(77-63-29-17-13-25-55(63)56-26-14-18-30-64(56)77)45-67-71(68)75(62)61-41-50(48-23-11-8-12-24-48)35-39-66(61)76(67)53-37-33-49(34-38-53)47-21-9-7-10-22-47/h7-46H,1-6H3
• InChIKey: KKSQBLKHGIXMET-UHFFFAOYSA-N
• XLogP: 18.24
• TPSA: 20.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1016.11
LogP ≤ 5	18.24
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 5,23-ditert-butyl-36-carbazol-9-yl-29-phenyl-33-(4-phenylphenyl)-14-oxa-1,33-diaza-26-boranonacyclo[19.17.1.126,34.02,7.08,13.015,20.025,39.027,32.038,40]tetraconta-2(7),3,5,8,10,12,15,17,19,21(39),22,24,27(32),28,30,34(40),35,37-octadecaene?

The IUPAC name of 5,23-ditert-butyl-36-carbazol-9-yl-29-phenyl-33-(4-phenylphenyl)-14-oxa-1,33-diaza-26-boranonacyclo[19.17.1.126,34.02,7.08,13.015,20.025,39.027,32.038,40]tetraconta-2(7),3,5,8,10,12,15,17,19,21(39),22,24,27(32),28,30,34(40),35,37-octadecaene (CID 176831967) is 5,23-ditert-butyl-36-carbazol-9-yl-29-phenyl-33-(4-phenylphenyl)-14-oxa-1,33-diaza-26-boranonacyclo[19.17.1.126,34.02,7.08,13.015,20.025,39.027,32.038,40]tetraconta-2(7),3,5,8,10,12,15,17,19,21(39),22,24,27(32),28,30,34(40),35,37-octadecaene.

What is the SMILES notation for 5,23-ditert-butyl-36-carbazol-9-yl-29-phenyl-33-(4-phenylphenyl)-14-oxa-1,33-diaza-26-boranonacyclo[19.17.1.126,34.02,7.08,13.015,20.025,39.027,32.038,40]tetraconta-2(7),3,5,8,10,12,15,17,19,21(39),22,24,27(32),28,30,34(40),35,37-octadecaene?

The canonical SMILES for 5,23-ditert-butyl-36-carbazol-9-yl-29-phenyl-33-(4-phenylphenyl)-14-oxa-1,33-diaza-26-boranonacyclo[19.17.1.126,34.02,7.08,13.015,20.025,39.027,32.038,40]tetraconta-2(7),3,5,8,10,12,15,17,19,21(39),22,24,27(32),28,30,34(40),35,37-octadecaene is CC(C)(C)c1ccc2c(c1)-c1ccccc1Oc1ccccc1-c1cc(C(C)(C)C)cc3c1N2c1cc(-n2c4ccccc4c4ccccc42)cc2c1B3c1cc(-c3ccccc3)ccc1N2c1ccc(-c2ccccc2)cc1.

What is the InChIKey of 5,23-ditert-butyl-36-carbazol-9-yl-29-phenyl-33-(4-phenylphenyl)-14-oxa-1,33-diaza-26-boranonacyclo[19.17.1.126,34.02,7.08,13.015,20.025,39.027,32.038,40]tetraconta-2(7),3,5,8,10,12,15,17,19,21(39),22,24,27(32),28,30,34(40),35,37-octadecaene?

The InChIKey is KKSQBLKHGIXMET-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H58BN3O/c1-73(2,3)51-36-40-65-59(42-51)57-27-15-19-31-69(57)79-70-32-20-16-28-58(70)60-43-52(74(4,5)6)44-62-72(60)78(65)68-46-54(77-63-29-17-13-25-55(63)56-26-14-18-30-64(56)77)45-67-71(68)75(62)61-41-50(48-23-11-8-12-24-48)35-39-66(61)76(67)53-37-33-49(34-38-53)47-21-9-7-10-22-47/h7-46H,1-6H3.

What are the key properties of 5,23-ditert-butyl-36-carbazol-9-yl-29-phenyl-33-(4-phenylphenyl)-14-oxa-1,33-diaza-26-boranonacyclo[19.17.1.126,34.02,7.08,13.015,20.025,39.027,32.038,40]tetraconta-2(7),3,5,8,10,12,15,17,19,21(39),22,24,27(32),28,30,34(40),35,37-octadecaene?

5,23-ditert-butyl-36-carbazol-9-yl-29-phenyl-33-(4-phenylphenyl)-14-oxa-1,33-diaza-26-boranonacyclo[19.17.1.126,34.02,7.08,13.015,20.025,39.027,32.038,40]tetraconta-2(7),3,5,8,10,12,15,17,19,21(39),22,24,27(32),28,30,34(40),35,37-octadecaene has a molecular weight of 1016.11 g/mol, XLogP of 18.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5,23-ditert-butyl-36-carbazol-9-yl-29-phenyl-33-(4-phenylphenyl)-14-oxa-1,33-diaza-26-boranonacyclo[19.17.1.126,34.02,7.08,13.015,20.025,39.027,32.038,40]tetraconta-2(7),3,5,8,10,12,15,17,19,21(39),22,24,27(32),28,30,34(40),35,37-octadecaene is sourced from PubChem (CID 176831967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).