3,23-ditert-butyl-30,36-di(carbazol-9-yl)-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

C80H61BN4O — CID 176831968

About 3,23-ditert-butyl-30,36-di(carbazol-9-yl)-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

3,23-ditert-butyl-30,36-di(carbazol-9-yl)-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 176831968) has the molecular formula C80H61BN4O and a molecular weight of 1105.21 g/mol. Its IUPAC name is 3,23-ditert-butyl-30,36-di(carbazol-9-yl)-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: 3,23-ditert-butyl-30,36-di(carbazol-9-yl)-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: 176831968
• Molecular Formula: C80H61BN4O
• Molecular Weight: 1105.21 g/mol
• Exact Mass: 1104.49
• IUPAC Name: 3,23-ditert-butyl-30,36-di(carbazol-9-yl)-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)c1cc2c3c(c1)-c1ccccc1Oc1ccccc1-c1cccc(C(C)(C)C)c1N3c1cc(-n3c4ccccc4c4ccccc43)cc3c1B2c1ccc(-n2c4ccccc4c4ccccc42)cc1N3c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C80H61BN4O/c1-79(2,3)52-45-63-61-30-15-21-38-75(61)86-74-37-20-14-29-60(74)62-31-22-32-64(80(4,5)6)77(62)85-73-49-55(84-69-35-18-12-27-58(69)59-28-13-19-36-70(59)84)48-72-76(73)81(66(46-52)78(63)85)65-44-43-54(83-67-33-16-10-25-56(67)57-26-11-17-34-68(57)83)47-71(65)82(72)53-41-39-51(40-42-53)50-23-8-7-9-24-50/h7-49H,1-6H3
• InChIKey: JMBIDGJGOPDINP-UHFFFAOYSA-N
• XLogP: 19.67
• TPSA: 25.57 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1105.21
LogP ≤ 5	19.67
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 3,23-ditert-butyl-30,36-di(carbazol-9-yl)-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 3,23-ditert-butyl-30,36-di(carbazol-9-yl)-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 176831968) is 3,23-ditert-butyl-30,36-di(carbazol-9-yl)-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 3,23-ditert-butyl-30,36-di(carbazol-9-yl)-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 3,23-ditert-butyl-30,36-di(carbazol-9-yl)-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)c1cc2c3c(c1)-c1ccccc1Oc1ccccc1-c1cccc(C(C)(C)C)c1N3c1cc(-n3c4ccccc4c4ccccc43)cc3c1B2c1ccc(-n2c4ccccc4c4ccccc42)cc1N3c1ccc(-c2ccccc2)cc1.

What is the InChIKey of 3,23-ditert-butyl-30,36-di(carbazol-9-yl)-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 JMBIDGJGOPDINP-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H61BN4O/c1-79(2,3)52-45-63-61-30-15-21-38-75(61)86-74-37-20-14-29-60(74)62-31-22-32-64(80(4,5)6)77(62)85-73-49-55(84-69-35-18-12-27-58(69)59-28-13-19-36-70(59)84)48-72-76(73)81(66(46-52)78(63)85)65-44-43-54(83-67-33-16-10-25-56(67)57-26-11-17-34-68(57)83)47-71(65)82(72)53-41-39-51(40-42-53)50-23-8-7-9-24-50/h7-49H,1-6H3.

What are the key properties of 3,23-ditert-butyl-30,36-di(carbazol-9-yl)-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?

3,23-ditert-butyl-30,36-di(carbazol-9-yl)-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 1105.21 g/mol, XLogP of 19.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3,23-ditert-butyl-30,36-di(carbazol-9-yl)-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 176831968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).