30,36-di(carbazol-9-yl)-5,23-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(7),3,5,8,10,12,15,17,19,21(39),22,24,27(32),28,30,34(40),35,37-octadecaene

C84H53BN4O — CID 176831898

About 30,36-di(carbazol-9-yl)-5,23-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(7),3,5,8,10,12,15,17,19,21(39),22,24,27(32),28,30,34(40),35,37-octadecaene

30,36-di(carbazol-9-yl)-5,23-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(7),3,5,8,10,12,15,17,19,21(39),22,24,27(32),28,30,34(40),35,37-octadecaene (PubChem CID 176831898) has the molecular formula C84H53BN4O and a molecular weight of 1145.19 g/mol. Its IUPAC name is 30,36-di(carbazol-9-yl)-5,23-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(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: 30,36-di(carbazol-9-yl)-5,23-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(7),3,5,8,10,12,15,17,19,21(39),22,24,27(32),28,30,34(40),35,37-octadecaene
• PubChem CID: 176831898
• Molecular Formula: C84H53BN4O
• Molecular Weight: 1145.19 g/mol
• Exact Mass: 1144.43
• IUPAC Name: 30,36-di(carbazol-9-yl)-5,23-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(7),3,5,8,10,12,15,17,19,21(39),22,24,27(32),28,30,34(40),35,37-octadecaene
• SMILES: c1ccc(-c2ccc(N3c4cc(-n5c6ccccc6c6ccccc65)ccc4B4c5cc(-c6ccccc6)cc6c5N(c5ccc(-c7ccccc7)cc5-c5ccccc5Oc5ccccc5-6)c5cc(-n6c7ccccc7c7ccccc76)cc3c54)cc2)cc1
• InChI: InChI=1S/C84H53BN4O/c1-4-22-54(23-5-1)57-40-43-60(44-41-57)86-78-51-61(87-73-34-16-10-28-63(73)64-29-11-17-35-74(64)87)45-46-71(78)85-72-50-59(56-26-8-3-9-27-56)49-70-68-33-15-21-39-82(68)90-81-38-20-14-32-67(81)69-48-58(55-24-6-2-7-25-55)42-47-77(69)89(84(70)72)80-53-62(52-79(86)83(80)85)88-75-36-18-12-30-65(75)66-31-13-19-37-76(66)88/h1-53H
• InChIKey: QZOHELUFYOFZMP-UHFFFAOYSA-N
• XLogP: 20.40
• TPSA: 25.57 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1145.19
LogP ≤ 5	20.40
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 30,36-di(carbazol-9-yl)-5,23-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(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 30,36-di(carbazol-9-yl)-5,23-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(7),3,5,8,10,12,15,17,19,21(39),22,24,27(32),28,30,34(40),35,37-octadecaene (CID 176831898) is 30,36-di(carbazol-9-yl)-5,23-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(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 30,36-di(carbazol-9-yl)-5,23-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(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 30,36-di(carbazol-9-yl)-5,23-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(7),3,5,8,10,12,15,17,19,21(39),22,24,27(32),28,30,34(40),35,37-octadecaene is c1ccc(-c2ccc(N3c4cc(-n5c6ccccc6c6ccccc65)ccc4B4c5cc(-c6ccccc6)cc6c5N(c5ccc(-c7ccccc7)cc5-c5ccccc5Oc5ccccc5-6)c5cc(-n6c7ccccc7c7ccccc76)cc3c54)cc2)cc1.

What is the InChIKey of 30,36-di(carbazol-9-yl)-5,23-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(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 QZOHELUFYOFZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H53BN4O/c1-4-22-54(23-5-1)57-40-43-60(44-41-57)86-78-51-61(87-73-34-16-10-28-63(73)64-29-11-17-35-74(64)87)45-46-71(78)85-72-50-59(56-26-8-3-9-27-56)49-70-68-33-15-21-39-82(68)90-81-38-20-14-32-67(81)69-48-58(55-24-6-2-7-25-55)42-47-77(69)89(84(70)72)80-53-62(52-79(86)83(80)85)88-75-36-18-12-30-65(75)66-31-13-19-37-76(66)88/h1-53H.

What are the key properties of 30,36-di(carbazol-9-yl)-5,23-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(7),3,5,8,10,12,15,17,19,21(39),22,24,27(32),28,30,34(40),35,37-octadecaene?

30,36-di(carbazol-9-yl)-5,23-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(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 1145.19 g/mol, XLogP of 20.40, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 30,36-di(carbazol-9-yl)-5,23-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(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 176831898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).