5-[2-bromo-3-(2-tert-butylbenzo[b]carbazol-5-yl)-5-(2-fluorophenyl)phenyl]-2-tert-butylbenzo[b]carbazole;4,36-ditert-butyl-20-(2-fluorophenyl)-17,23-diaza-1-boraundecacyclo[20.16.1.12,6.123,34.07,16.09,14.018,39.024,33.026,31.017,41.038,40]hentetraconta-2,4,6(41),7,9,11,13,15,18,20,22(39),24,26,28,30,32,34(40),35,37-nonadecaene;methane

C106H90BBrF2N4 — CID 163619926

About 5-[2-bromo-3-(2-tert-butylbenzo[b]carbazol-5-yl)-5-(2-fluorophenyl)phenyl]-2-tert-butylbenzo[b]carbazole;4,36-ditert-butyl-20-(2-fluorophenyl)-17,23-diaza-1-boraundecacyclo[20.16.1.12,6.123,34.07,16.09,14.018,39.024,33.026,31.017,41.038,40]hentetraconta-2,4,6(41),7,9,11,13,15,18,20,22(39),24,26,28,30,32,34(40),35,37-nonadecaene;methane

5-[2-bromo-3-(2-tert-butylbenzo[b]carbazol-5-yl)-5-(2-fluorophenyl)phenyl]-2-tert-butylbenzo[b]carbazole;4,36-ditert-butyl-20-(2-fluorophenyl)-17,23-diaza-1-boraundecacyclo[20.16.1.12,6.123,34.07,16.09,14.018,39.024,33.026,31.017,41.038,40]hentetraconta-2,4,6(41),7,9,11,13,15,18,20,22(39),24,26,28,30,32,34(40),35,37-nonadecaene;methane (PubChem CID 163619926) has the molecular formula C106H90BBrF2N4 and a molecular weight of 1548.63 g/mol. Its IUPAC name is 5-[2-bromo-3-(2-tert-butylbenzo[b]carbazol-5-yl)-5-(2-fluorophenyl)phenyl]-2-tert-butylbenzo[b]carbazole;4,36-ditert-butyl-20-(2-fluorophenyl)-17,23-diaza-1-boraundecacyclo[20.16.1.12,6.123,34.07,16.09,14.018,39.024,33.026,31.017,41.038,40]hentetraconta-2,4,6(41),7,9,11,13,15,18,20,22(39),24,26,28,30,32,34(40),35,37-nonadecaene;methane.

Molecular Properties

• Compound Name: 5-[2-bromo-3-(2-tert-butylbenzo[b]carbazol-5-yl)-5-(2-fluorophenyl)phenyl]-2-tert-butylbenzo[b]carbazole;4,36-ditert-butyl-20-(2-fluorophenyl)-17,23-diaza-1-boraundecacyclo[20.16.1.12,6.123,34.07,16.09,14.018,39.024,33.026,31.017,41.038,40]hentetraconta-2,4,6(41),7,9,11,13,15,18,20,22(39),24,26,28,30,32,34(40),35,37-nonadecaene;methane
• PubChem CID: 163619926
• Molecular Formula: C106H90BBrF2N4
• Molecular Weight: 1548.63 g/mol
• Exact Mass: 1546.64
• IUPAC Name: 5-[2-bromo-3-(2-tert-butylbenzo[b]carbazol-5-yl)-5-(2-fluorophenyl)phenyl]-2-tert-butylbenzo[b]carbazole;4,36-ditert-butyl-20-(2-fluorophenyl)-17,23-diaza-1-boraundecacyclo[20.16.1.12,6.123,34.07,16.09,14.018,39.024,33.026,31.017,41.038,40]hentetraconta-2,4,6(41),7,9,11,13,15,18,20,22(39),24,26,28,30,32,34(40),35,37-nonadecaene;methane
• SMILES: C.C.CC(C)(C)c1cc2c3c(c1)c1cc4ccccc4cc1n3-c1cc(-c3ccccc3F)cc3c1B2c1cc(C(C)(C)C)cc2c4cc5ccccc5cc4n-3c12.CC(C)(C)c1ccc2c(c1)c1cc3ccccc3cc1n2-c1cc(-c2ccccc2F)cc(-n2c3ccc(C(C)(C)C)cc3c3cc4ccccc4cc32)c1Br
• InChI: InChI=1S/C52H40BFN2.C52H42BrFN2.2CH4/c1-51(2,3)34-25-39-37-19-29-13-7-9-15-31(29)21-44(37)55-46-23-33(36-17-11-12-18-43(36)54)24-47-48(46)53(41(27-34)49(39)55)42-28-35(52(4,5)6)26-40-38-20-30-14-8-10-16-32(30)22-45(38)56(47)50(40)42;1-51(2,3)36-19-21-44-41(29-36)39-23-31-13-7-9-15-33(31)25-46(39)55(44)48-27-35(38-17-11-12-18-43(38)54)28-49(50(48)53)56-45-22-20-37(52(4,5)6)30-42(45)40-24-32-14-8-10-16-34(32)26-47(40)56;;/h7-28H,1-6H3;7-30H,1-6H3;2*1H4
• InChIKey: HNFABUNAUHJHKE-UHFFFAOYSA-N
• XLogP: 28.35
• TPSA: 19.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1548.63
LogP ≤ 5	28.35
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 5-[2-bromo-3-(2-tert-butylbenzo[b]carbazol-5-yl)-5-(2-fluorophenyl)phenyl]-2-tert-butylbenzo[b]carbazole;4,36-ditert-butyl-20-(2-fluorophenyl)-17,23-diaza-1-boraundecacyclo[20.16.1.12,6.123,34.07,16.09,14.018,39.024,33.026,31.017,41.038,40]hentetraconta-2,4,6(41),7,9,11,13,15,18,20,22(39),24,26,28,30,32,34(40),35,37-nonadecaene;methane?

The IUPAC name of 5-[2-bromo-3-(2-tert-butylbenzo[b]carbazol-5-yl)-5-(2-fluorophenyl)phenyl]-2-tert-butylbenzo[b]carbazole;4,36-ditert-butyl-20-(2-fluorophenyl)-17,23-diaza-1-boraundecacyclo[20.16.1.12,6.123,34.07,16.09,14.018,39.024,33.026,31.017,41.038,40]hentetraconta-2,4,6(41),7,9,11,13,15,18,20,22(39),24,26,28,30,32,34(40),35,37-nonadecaene;methane (CID 163619926) is 5-[2-bromo-3-(2-tert-butylbenzo[b]carbazol-5-yl)-5-(2-fluorophenyl)phenyl]-2-tert-butylbenzo[b]carbazole;4,36-ditert-butyl-20-(2-fluorophenyl)-17,23-diaza-1-boraundecacyclo[20.16.1.12,6.123,34.07,16.09,14.018,39.024,33.026,31.017,41.038,40]hentetraconta-2,4,6(41),7,9,11,13,15,18,20,22(39),24,26,28,30,32,34(40),35,37-nonadecaene;methane.

What is the SMILES notation for 5-[2-bromo-3-(2-tert-butylbenzo[b]carbazol-5-yl)-5-(2-fluorophenyl)phenyl]-2-tert-butylbenzo[b]carbazole;4,36-ditert-butyl-20-(2-fluorophenyl)-17,23-diaza-1-boraundecacyclo[20.16.1.12,6.123,34.07,16.09,14.018,39.024,33.026,31.017,41.038,40]hentetraconta-2,4,6(41),7,9,11,13,15,18,20,22(39),24,26,28,30,32,34(40),35,37-nonadecaene;methane?

The canonical SMILES for 5-[2-bromo-3-(2-tert-butylbenzo[b]carbazol-5-yl)-5-(2-fluorophenyl)phenyl]-2-tert-butylbenzo[b]carbazole;4,36-ditert-butyl-20-(2-fluorophenyl)-17,23-diaza-1-boraundecacyclo[20.16.1.12,6.123,34.07,16.09,14.018,39.024,33.026,31.017,41.038,40]hentetraconta-2,4,6(41),7,9,11,13,15,18,20,22(39),24,26,28,30,32,34(40),35,37-nonadecaene;methane is C.C.CC(C)(C)c1cc2c3c(c1)c1cc4ccccc4cc1n3-c1cc(-c3ccccc3F)cc3c1B2c1cc(C(C)(C)C)cc2c4cc5ccccc5cc4n-3c12.CC(C)(C)c1ccc2c(c1)c1cc3ccccc3cc1n2-c1cc(-c2ccccc2F)cc(-n2c3ccc(C(C)(C)C)cc3c3cc4ccccc4cc32)c1Br.

What is the InChIKey of 5-[2-bromo-3-(2-tert-butylbenzo[b]carbazol-5-yl)-5-(2-fluorophenyl)phenyl]-2-tert-butylbenzo[b]carbazole;4,36-ditert-butyl-20-(2-fluorophenyl)-17,23-diaza-1-boraundecacyclo[20.16.1.12,6.123,34.07,16.09,14.018,39.024,33.026,31.017,41.038,40]hentetraconta-2,4,6(41),7,9,11,13,15,18,20,22(39),24,26,28,30,32,34(40),35,37-nonadecaene;methane?

The InChIKey is HNFABUNAUHJHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H40BFN2.C52H42BrFN2.2CH4/c1-51(2,3)34-25-39-37-19-29-13-7-9-15-31(29)21-44(37)55-46-23-33(36-17-11-12-18-43(36)54)24-47-48(46)53(41(27-34)49(39)55)42-28-35(52(4,5)6)26-40-38-20-30-14-8-10-16-32(30)22-45(38)56(47)50(40)42;1-51(2,3)36-19-21-44-41(29-36)39-23-31-13-7-9-15-33(31)25-46(39)55(44)48-27-35(38-17-11-12-18-43(38)54)28-49(50(48)53)56-45-22-20-37(52(4,5)6)30-42(45)40-24-32-14-8-10-16-34(32)26-47(40)56;;/h7-28H,1-6H3;7-30H,1-6H3;2*1H4.

What are the key properties of 5-[2-bromo-3-(2-tert-butylbenzo[b]carbazol-5-yl)-5-(2-fluorophenyl)phenyl]-2-tert-butylbenzo[b]carbazole;4,36-ditert-butyl-20-(2-fluorophenyl)-17,23-diaza-1-boraundecacyclo[20.16.1.12,6.123,34.07,16.09,14.018,39.024,33.026,31.017,41.038,40]hentetraconta-2,4,6(41),7,9,11,13,15,18,20,22(39),24,26,28,30,32,34(40),35,37-nonadecaene;methane?

5-[2-bromo-3-(2-tert-butylbenzo[b]carbazol-5-yl)-5-(2-fluorophenyl)phenyl]-2-tert-butylbenzo[b]carbazole;4,36-ditert-butyl-20-(2-fluorophenyl)-17,23-diaza-1-boraundecacyclo[20.16.1.12,6.123,34.07,16.09,14.018,39.024,33.026,31.017,41.038,40]hentetraconta-2,4,6(41),7,9,11,13,15,18,20,22(39),24,26,28,30,32,34(40),35,37-nonadecaene;methane has a molecular weight of 1548.63 g/mol, XLogP of 28.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-bromo-3-(2-tert-butylbenzo[b]carbazol-5-yl)-5-(2-fluorophenyl)phenyl]-2-tert-butylbenzo[b]carbazole;4,36-ditert-butyl-20-(2-fluorophenyl)-17,23-diaza-1-boraundecacyclo[20.16.1.12,6.123,34.07,16.09,14.018,39.024,33.026,31.017,41.038,40]hentetraconta-2,4,6(41),7,9,11,13,15,18,20,22(39),24,26,28,30,32,34(40),35,37-nonadecaene;methane is sourced from PubChem (CID 163619926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).