5,23,36-tritert-butyl-33-(4-tert-butyl-2,6-diphenylphenyl)-30-carbazol-9-yl-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),28,30,34,36,38(40)-octadecaene

C82H74BN3O — CID 176831961

About 5,23,36-tritert-butyl-33-(4-tert-butyl-2,6-diphenylphenyl)-30-carbazol-9-yl-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),28,30,34,36,38(40)-octadecaene

5,23,36-tritert-butyl-33-(4-tert-butyl-2,6-diphenylphenyl)-30-carbazol-9-yl-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),28,30,34,36,38(40)-octadecaene (PubChem CID 176831961) has the molecular formula C82H74BN3O and a molecular weight of 1128.33 g/mol. Its IUPAC name is 5,23,36-tritert-butyl-33-(4-tert-butyl-2,6-diphenylphenyl)-30-carbazol-9-yl-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),28,30,34,36,38(40)-octadecaene.

Molecular Properties

• Compound Name: 5,23,36-tritert-butyl-33-(4-tert-butyl-2,6-diphenylphenyl)-30-carbazol-9-yl-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),28,30,34,36,38(40)-octadecaene
• PubChem CID: 176831961
• Molecular Formula: C82H74BN3O
• Molecular Weight: 1128.33 g/mol
• Exact Mass: 1127.59
• IUPAC Name: 5,23,36-tritert-butyl-33-(4-tert-butyl-2,6-diphenylphenyl)-30-carbazol-9-yl-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),28,30,34,36,38(40)-octadecaene
• SMILES: CC(C)(C)c1ccc2c(c1)-c1ccccc1Oc1ccccc1-c1cc(C(C)(C)C)cc3c1N2c1cc(C(C)(C)C)cc2c1B3c1ccc(-n3c4ccccc4c4ccccc43)cc1N2c1c(-c2ccccc2)cc(C(C)(C)C)cc1-c1ccccc1
• InChI: InChI=1S/C82H74BN3O/c1-79(2,3)53-39-42-70-64(43-53)60-33-21-25-37-74(60)87-75-38-26-22-34-61(75)65-46-55(81(7,8)9)47-67-78(65)85(70)72-48-56(82(10,11)12)49-73-76(72)83(67)66-41-40-57(84-68-35-23-19-31-58(68)59-32-20-24-36-69(59)84)50-71(66)86(73)77-62(51-27-15-13-16-28-51)44-54(80(4,5)6)45-63(77)52-29-17-14-18-30-52/h13-50H,1-12H3
• InChIKey: NKLYWRZXXYXCDA-UHFFFAOYSA-N
• XLogP: 20.83
• TPSA: 20.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1128.33
LogP ≤ 5	20.83
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 5,23,36-tritert-butyl-33-(4-tert-butyl-2,6-diphenylphenyl)-30-carbazol-9-yl-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),28,30,34,36,38(40)-octadecaene?

The IUPAC name of 5,23,36-tritert-butyl-33-(4-tert-butyl-2,6-diphenylphenyl)-30-carbazol-9-yl-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),28,30,34,36,38(40)-octadecaene (CID 176831961) is 5,23,36-tritert-butyl-33-(4-tert-butyl-2,6-diphenylphenyl)-30-carbazol-9-yl-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),28,30,34,36,38(40)-octadecaene.

What is the SMILES notation for 5,23,36-tritert-butyl-33-(4-tert-butyl-2,6-diphenylphenyl)-30-carbazol-9-yl-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),28,30,34,36,38(40)-octadecaene?

The canonical SMILES for 5,23,36-tritert-butyl-33-(4-tert-butyl-2,6-diphenylphenyl)-30-carbazol-9-yl-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),28,30,34,36,38(40)-octadecaene is CC(C)(C)c1ccc2c(c1)-c1ccccc1Oc1ccccc1-c1cc(C(C)(C)C)cc3c1N2c1cc(C(C)(C)C)cc2c1B3c1ccc(-n3c4ccccc4c4ccccc43)cc1N2c1c(-c2ccccc2)cc(C(C)(C)C)cc1-c1ccccc1.

What is the InChIKey of 5,23,36-tritert-butyl-33-(4-tert-butyl-2,6-diphenylphenyl)-30-carbazol-9-yl-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),28,30,34,36,38(40)-octadecaene?

The InChIKey is NKLYWRZXXYXCDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H74BN3O/c1-79(2,3)53-39-42-70-64(43-53)60-33-21-25-37-74(60)87-75-38-26-22-34-61(75)65-46-55(81(7,8)9)47-67-78(65)85(70)72-48-56(82(10,11)12)49-73-76(72)83(67)66-41-40-57(84-68-35-23-19-31-58(68)59-32-20-24-36-69(59)84)50-71(66)86(73)77-62(51-27-15-13-16-28-51)44-54(80(4,5)6)45-63(77)52-29-17-14-18-30-52/h13-50H,1-12H3.

What are the key properties of 5,23,36-tritert-butyl-33-(4-tert-butyl-2,6-diphenylphenyl)-30-carbazol-9-yl-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),28,30,34,36,38(40)-octadecaene?

5,23,36-tritert-butyl-33-(4-tert-butyl-2,6-diphenylphenyl)-30-carbazol-9-yl-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),28,30,34,36,38(40)-octadecaene has a molecular weight of 1128.33 g/mol, XLogP of 20.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5,23,36-tritert-butyl-33-(4-tert-butyl-2,6-diphenylphenyl)-30-carbazol-9-yl-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),28,30,34,36,38(40)-octadecaene is sourced from PubChem (CID 176831961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).