17,27-bis(3,6-diphenylcarbazol-9-yl)-30-oxa-1,14-diaza-2,37-diboraundecacyclo[18.17.1.12,15.13,7.125,29.08,13.024,38.031,36.014,41.019,40.037,39]hentetraconta-3(41),4,6,8,10,12,15,17,19(40),20(38),21,23,25(39),26,28,31,33,35-octadecaene

C84H50B2N4O — CID 168840434

About 17,27-bis(3,6-diphenylcarbazol-9-yl)-30-oxa-1,14-diaza-2,37-diboraundecacyclo[18.17.1.12,15.13,7.125,29.08,13.024,38.031,36.014,41.019,40.037,39]hentetraconta-3(41),4,6,8,10,12,15,17,19(40),20(38),21,23,25(39),26,28,31,33,35-octadecaene

17,27-bis(3,6-diphenylcarbazol-9-yl)-30-oxa-1,14-diaza-2,37-diboraundecacyclo[18.17.1.12,15.13,7.125,29.08,13.024,38.031,36.014,41.019,40.037,39]hentetraconta-3(41),4,6,8,10,12,15,17,19(40),20(38),21,23,25(39),26,28,31,33,35-octadecaene (PubChem CID 168840434) has the molecular formula C84H50B2N4O and a molecular weight of 1152.97 g/mol. Its IUPAC name is 17,27-bis(3,6-diphenylcarbazol-9-yl)-30-oxa-1,14-diaza-2,37-diboraundecacyclo[18.17.1.12,15.13,7.125,29.08,13.024,38.031,36.014,41.019,40.037,39]hentetraconta-3(41),4,6,8,10,12,15,17,19(40),20(38),21,23,25(39),26,28,31,33,35-octadecaene.

Molecular Properties

• Compound Name: 17,27-bis(3,6-diphenylcarbazol-9-yl)-30-oxa-1,14-diaza-2,37-diboraundecacyclo[18.17.1.12,15.13,7.125,29.08,13.024,38.031,36.014,41.019,40.037,39]hentetraconta-3(41),4,6,8,10,12,15,17,19(40),20(38),21,23,25(39),26,28,31,33,35-octadecaene
• PubChem CID: 168840434
• Molecular Formula: C84H50B2N4O
• Molecular Weight: 1152.97 g/mol
• Exact Mass: 1152.42
• IUPAC Name: 17,27-bis(3,6-diphenylcarbazol-9-yl)-30-oxa-1,14-diaza-2,37-diboraundecacyclo[18.17.1.12,15.13,7.125,29.08,13.024,38.031,36.014,41.019,40.037,39]hentetraconta-3(41),4,6,8,10,12,15,17,19(40),20(38),21,23,25(39),26,28,31,33,35-octadecaene
• SMILES: c1ccc(-c2ccc3c(c2)c2cc(-c4ccccc4)ccc2n3-c2cc3c4c(c2)-c2cccc5c2N(B4c2ccccc2O3)B2c3c-5cc(-n4c5ccc(-c6ccccc6)cc5c5cc(-c6ccccc6)ccc54)cc3-n3c4ccccc4c4cccc2c43)cc1
• InChI: InChI=1S/C84H50B2N4O/c1-5-19-51(20-6-1)55-35-39-74-65(43-55)66-44-56(52-21-7-2-8-22-52)36-40-75(66)87(74)59-47-69-63-28-17-29-64-70-48-60(88-76-41-37-57(53-23-9-3-10-24-53)45-67(76)68-46-58(38-42-77(68)88)54-25-11-4-12-26-54)50-80-82(70)85(71-31-14-16-34-79(71)91-80)90(83(63)64)86-72-32-18-30-62-61-27-13-15-33-73(61)89(84(62)72)78(49-59)81(69)86/h1-50H
• InChIKey: FLRKCYJYPMUPBS-UHFFFAOYSA-N
• XLogP: 18.44
• TPSA: 27.26 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1152.97
LogP ≤ 5	18.44
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 17,27-bis(3,6-diphenylcarbazol-9-yl)-30-oxa-1,14-diaza-2,37-diboraundecacyclo[18.17.1.12,15.13,7.125,29.08,13.024,38.031,36.014,41.019,40.037,39]hentetraconta-3(41),4,6,8,10,12,15,17,19(40),20(38),21,23,25(39),26,28,31,33,35-octadecaene?

The IUPAC name of 17,27-bis(3,6-diphenylcarbazol-9-yl)-30-oxa-1,14-diaza-2,37-diboraundecacyclo[18.17.1.12,15.13,7.125,29.08,13.024,38.031,36.014,41.019,40.037,39]hentetraconta-3(41),4,6,8,10,12,15,17,19(40),20(38),21,23,25(39),26,28,31,33,35-octadecaene (CID 168840434) is 17,27-bis(3,6-diphenylcarbazol-9-yl)-30-oxa-1,14-diaza-2,37-diboraundecacyclo[18.17.1.12,15.13,7.125,29.08,13.024,38.031,36.014,41.019,40.037,39]hentetraconta-3(41),4,6,8,10,12,15,17,19(40),20(38),21,23,25(39),26,28,31,33,35-octadecaene.

What is the SMILES notation for 17,27-bis(3,6-diphenylcarbazol-9-yl)-30-oxa-1,14-diaza-2,37-diboraundecacyclo[18.17.1.12,15.13,7.125,29.08,13.024,38.031,36.014,41.019,40.037,39]hentetraconta-3(41),4,6,8,10,12,15,17,19(40),20(38),21,23,25(39),26,28,31,33,35-octadecaene?

The canonical SMILES for 17,27-bis(3,6-diphenylcarbazol-9-yl)-30-oxa-1,14-diaza-2,37-diboraundecacyclo[18.17.1.12,15.13,7.125,29.08,13.024,38.031,36.014,41.019,40.037,39]hentetraconta-3(41),4,6,8,10,12,15,17,19(40),20(38),21,23,25(39),26,28,31,33,35-octadecaene is c1ccc(-c2ccc3c(c2)c2cc(-c4ccccc4)ccc2n3-c2cc3c4c(c2)-c2cccc5c2N(B4c2ccccc2O3)B2c3c-5cc(-n4c5ccc(-c6ccccc6)cc5c5cc(-c6ccccc6)ccc54)cc3-n3c4ccccc4c4cccc2c43)cc1.

What is the InChIKey of 17,27-bis(3,6-diphenylcarbazol-9-yl)-30-oxa-1,14-diaza-2,37-diboraundecacyclo[18.17.1.12,15.13,7.125,29.08,13.024,38.031,36.014,41.019,40.037,39]hentetraconta-3(41),4,6,8,10,12,15,17,19(40),20(38),21,23,25(39),26,28,31,33,35-octadecaene?

The InChIKey is FLRKCYJYPMUPBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H50B2N4O/c1-5-19-51(20-6-1)55-35-39-74-65(43-55)66-44-56(52-21-7-2-8-22-52)36-40-75(66)87(74)59-47-69-63-28-17-29-64-70-48-60(88-76-41-37-57(53-23-9-3-10-24-53)45-67(76)68-46-58(38-42-77(68)88)54-25-11-4-12-26-54)50-80-82(70)85(71-31-14-16-34-79(71)91-80)90(83(63)64)86-72-32-18-30-62-61-27-13-15-33-73(61)89(84(62)72)78(49-59)81(69)86/h1-50H.

What are the key properties of 17,27-bis(3,6-diphenylcarbazol-9-yl)-30-oxa-1,14-diaza-2,37-diboraundecacyclo[18.17.1.12,15.13,7.125,29.08,13.024,38.031,36.014,41.019,40.037,39]hentetraconta-3(41),4,6,8,10,12,15,17,19(40),20(38),21,23,25(39),26,28,31,33,35-octadecaene?

17,27-bis(3,6-diphenylcarbazol-9-yl)-30-oxa-1,14-diaza-2,37-diboraundecacyclo[18.17.1.12,15.13,7.125,29.08,13.024,38.031,36.014,41.019,40.037,39]hentetraconta-3(41),4,6,8,10,12,15,17,19(40),20(38),21,23,25(39),26,28,31,33,35-octadecaene has a molecular weight of 1152.97 g/mol, XLogP of 18.44, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 17,27-bis(3,6-diphenylcarbazol-9-yl)-30-oxa-1,14-diaza-2,37-diboraundecacyclo[18.17.1.12,15.13,7.125,29.08,13.024,38.031,36.014,41.019,40.037,39]hentetraconta-3(41),4,6,8,10,12,15,17,19(40),20(38),21,23,25(39),26,28,31,33,35-octadecaene is sourced from PubChem (CID 168840434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).