3-tert-butyl-30,36-di(carbazol-9-yl)-33-(2,6-diphenylphenyl)-23-phenyl-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

C88H61BN4O — CID 176831936

About 3-tert-butyl-30,36-di(carbazol-9-yl)-33-(2,6-diphenylphenyl)-23-phenyl-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

3-tert-butyl-30,36-di(carbazol-9-yl)-33-(2,6-diphenylphenyl)-23-phenyl-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 176831936) has the molecular formula C88H61BN4O and a molecular weight of 1201.30 g/mol. Its IUPAC name is 3-tert-butyl-30,36-di(carbazol-9-yl)-33-(2,6-diphenylphenyl)-23-phenyl-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: 3-tert-butyl-30,36-di(carbazol-9-yl)-33-(2,6-diphenylphenyl)-23-phenyl-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: 176831936
• Molecular Formula: C88H61BN4O
• Molecular Weight: 1201.30 g/mol
• Exact Mass: 1200.49
• IUPAC Name: 3-tert-butyl-30,36-di(carbazol-9-yl)-33-(2,6-diphenylphenyl)-23-phenyl-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)c1cccc2c1N1c3cc(-n4c5ccccc5c5ccccc54)cc4c3B(c3ccc(-n5c6ccccc6c6ccccc65)cc3N4c3c(-c4ccccc4)cccc3-c3ccccc3)c3cc(-c4ccccc4)cc(c31)-c1ccccc1Oc1ccccc1-2
• InChI: InChI=1S/C88H61BN4O/c1-88(2,3)72-42-26-41-70-68-37-17-23-47-82(68)94-83-48-24-18-38-69(83)71-51-59(56-27-7-4-8-28-56)52-74-87(71)93(86(70)72)81-55-61(91-77-45-21-15-35-66(77)67-36-16-22-46-78(67)91)54-80-84(81)89(74)73-50-49-60(90-75-43-19-13-33-64(75)65-34-14-20-44-76(65)90)53-79(73)92(80)85-62(57-29-9-5-10-30-57)39-25-40-63(85)58-31-11-6-12-32-58/h4-55H,1-3H3
• InChIKey: SLIRIQYJOUPFSK-UHFFFAOYSA-N
• XLogP: 21.70
• TPSA: 25.57 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1201.30
LogP ≤ 5	21.70
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 3-tert-butyl-30,36-di(carbazol-9-yl)-33-(2,6-diphenylphenyl)-23-phenyl-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 3-tert-butyl-30,36-di(carbazol-9-yl)-33-(2,6-diphenylphenyl)-23-phenyl-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 176831936) is 3-tert-butyl-30,36-di(carbazol-9-yl)-33-(2,6-diphenylphenyl)-23-phenyl-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 3-tert-butyl-30,36-di(carbazol-9-yl)-33-(2,6-diphenylphenyl)-23-phenyl-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 3-tert-butyl-30,36-di(carbazol-9-yl)-33-(2,6-diphenylphenyl)-23-phenyl-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)c1cccc2c1N1c3cc(-n4c5ccccc5c5ccccc54)cc4c3B(c3ccc(-n5c6ccccc6c6ccccc65)cc3N4c3c(-c4ccccc4)cccc3-c3ccccc3)c3cc(-c4ccccc4)cc(c31)-c1ccccc1Oc1ccccc1-2.

What is the InChIKey of 3-tert-butyl-30,36-di(carbazol-9-yl)-33-(2,6-diphenylphenyl)-23-phenyl-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 SLIRIQYJOUPFSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H61BN4O/c1-88(2,3)72-42-26-41-70-68-37-17-23-47-82(68)94-83-48-24-18-38-69(83)71-51-59(56-27-7-4-8-28-56)52-74-87(71)93(86(70)72)81-55-61(91-77-45-21-15-35-66(77)67-36-16-22-46-78(67)91)54-80-84(81)89(74)73-50-49-60(90-75-43-19-13-33-64(75)65-34-14-20-44-76(65)90)53-79(73)92(80)85-62(57-29-9-5-10-30-57)39-25-40-63(85)58-31-11-6-12-32-58/h4-55H,1-3H3.

What are the key properties of 3-tert-butyl-30,36-di(carbazol-9-yl)-33-(2,6-diphenylphenyl)-23-phenyl-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?

3-tert-butyl-30,36-di(carbazol-9-yl)-33-(2,6-diphenylphenyl)-23-phenyl-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 1201.30 g/mol, XLogP of 21.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-30,36-di(carbazol-9-yl)-33-(2,6-diphenylphenyl)-23-phenyl-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 176831936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).