36-tert-butyl-30-carbazol-9-yl-3,23-diphenyl-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-2,4,6,8,10,12,15,17,19,21(39),22,24,27(32),28,30,34(40),35,37-octadecaene

C76H54BN3O — CID 176831980

About 36-tert-butyl-30-carbazol-9-yl-3,23-diphenyl-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-2,4,6,8,10,12,15,17,19,21(39),22,24,27(32),28,30,34(40),35,37-octadecaene

36-tert-butyl-30-carbazol-9-yl-3,23-diphenyl-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-2,4,6,8,10,12,15,17,19,21(39),22,24,27(32),28,30,34(40),35,37-octadecaene (PubChem CID 176831980) has the molecular formula C76H54BN3O and a molecular weight of 1036.10 g/mol. Its IUPAC name is 36-tert-butyl-30-carbazol-9-yl-3,23-diphenyl-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-2,4,6,8,10,12,15,17,19,21(39),22,24,27(32),28,30,34(40),35,37-octadecaene.

Molecular Properties

• Compound Name: 36-tert-butyl-30-carbazol-9-yl-3,23-diphenyl-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-2,4,6,8,10,12,15,17,19,21(39),22,24,27(32),28,30,34(40),35,37-octadecaene
• PubChem CID: 176831980
• Molecular Formula: C76H54BN3O
• Molecular Weight: 1036.10 g/mol
• Exact Mass: 1035.44
• IUPAC Name: 36-tert-butyl-30-carbazol-9-yl-3,23-diphenyl-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-2,4,6,8,10,12,15,17,19,21(39),22,24,27(32),28,30,34(40),35,37-octadecaene
• SMILES: CC(C)(C)c1cc2c3c(c1)N1c4c(cc(-c5ccccc5)cc4-c4ccccc4Oc4ccccc4-c4cccc(-c5ccccc5)c41)B3c1ccc(-n3c4ccccc4c4ccccc43)cc1N2c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C76H54BN3O/c1-76(2,3)54-46-69-73-70(47-54)80-74-57(52-26-11-6-12-27-52)32-21-33-62(74)60-30-15-19-36-71(60)81-72-37-20-16-31-61(72)63-44-53(50-24-9-5-10-25-50)45-65(75(63)80)77(73)64-43-42-56(79-66-34-17-13-28-58(66)59-29-14-18-35-67(59)79)48-68(64)78(69)55-40-38-51(39-41-55)49-22-7-4-8-23-49/h4-48H,1-3H3
• InChIKey: OJXAZKPKYZUWPA-UHFFFAOYSA-N
• XLogP: 18.60
• TPSA: 20.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1036.10
LogP ≤ 5	18.60
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 36-tert-butyl-30-carbazol-9-yl-3,23-diphenyl-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-2,4,6,8,10,12,15,17,19,21(39),22,24,27(32),28,30,34(40),35,37-octadecaene?

The IUPAC name of 36-tert-butyl-30-carbazol-9-yl-3,23-diphenyl-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-2,4,6,8,10,12,15,17,19,21(39),22,24,27(32),28,30,34(40),35,37-octadecaene (CID 176831980) is 36-tert-butyl-30-carbazol-9-yl-3,23-diphenyl-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-2,4,6,8,10,12,15,17,19,21(39),22,24,27(32),28,30,34(40),35,37-octadecaene.

What is the SMILES notation for 36-tert-butyl-30-carbazol-9-yl-3,23-diphenyl-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-2,4,6,8,10,12,15,17,19,21(39),22,24,27(32),28,30,34(40),35,37-octadecaene?

The canonical SMILES for 36-tert-butyl-30-carbazol-9-yl-3,23-diphenyl-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-2,4,6,8,10,12,15,17,19,21(39),22,24,27(32),28,30,34(40),35,37-octadecaene is CC(C)(C)c1cc2c3c(c1)N1c4c(cc(-c5ccccc5)cc4-c4ccccc4Oc4ccccc4-c4cccc(-c5ccccc5)c41)B3c1ccc(-n3c4ccccc4c4ccccc43)cc1N2c1ccc(-c2ccccc2)cc1.

What is the InChIKey of 36-tert-butyl-30-carbazol-9-yl-3,23-diphenyl-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-2,4,6,8,10,12,15,17,19,21(39),22,24,27(32),28,30,34(40),35,37-octadecaene?

The InChIKey is OJXAZKPKYZUWPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H54BN3O/c1-76(2,3)54-46-69-73-70(47-54)80-74-57(52-26-11-6-12-27-52)32-21-33-62(74)60-30-15-19-36-71(60)81-72-37-20-16-31-61(72)63-44-53(50-24-9-5-10-25-50)45-65(75(63)80)77(73)64-43-42-56(79-66-34-17-13-28-58(66)59-29-14-18-35-67(59)79)48-68(64)78(69)55-40-38-51(39-41-55)49-22-7-4-8-23-49/h4-48H,1-3H3.

What are the key properties of 36-tert-butyl-30-carbazol-9-yl-3,23-diphenyl-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-2,4,6,8,10,12,15,17,19,21(39),22,24,27(32),28,30,34(40),35,37-octadecaene?

36-tert-butyl-30-carbazol-9-yl-3,23-diphenyl-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-2,4,6,8,10,12,15,17,19,21(39),22,24,27(32),28,30,34(40),35,37-octadecaene has a molecular weight of 1036.10 g/mol, XLogP of 18.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 36-tert-butyl-30-carbazol-9-yl-3,23-diphenyl-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-2,4,6,8,10,12,15,17,19,21(39),22,24,27(32),28,30,34(40),35,37-octadecaene is sourced from PubChem (CID 176831980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).