29-carbazol-9-yl-38-dibenzothiophen-2-yl-25-phenyl-35-(2,4,6-triphenylphenyl)-6-thia-2,25,35-triaza-21-boraundecacyclo[19.18.1.12,16.03,15.05,13.07,12.022,34.024,32.026,31.036,40.020,41]hentetraconta-1(40),3(15),4,7,9,11,13,16,18,20(41),22,24(32),26(31),27,29,33,36,38-octadecaene

C90H53BN4S2 — CID 176811900

About 29-carbazol-9-yl-38-dibenzothiophen-2-yl-25-phenyl-35-(2,4,6-triphenylphenyl)-6-thia-2,25,35-triaza-21-boraundecacyclo[19.18.1.12,16.03,15.05,13.07,12.022,34.024,32.026,31.036,40.020,41]hentetraconta-1(40),3(15),4,7,9,11,13,16,18,20(41),22,24(32),26(31),27,29,33,36,38-octadecaene

29-carbazol-9-yl-38-dibenzothiophen-2-yl-25-phenyl-35-(2,4,6-triphenylphenyl)-6-thia-2,25,35-triaza-21-boraundecacyclo[19.18.1.12,16.03,15.05,13.07,12.022,34.024,32.026,31.036,40.020,41]hentetraconta-1(40),3(15),4,7,9,11,13,16,18,20(41),22,24(32),26(31),27,29,33,36,38-octadecaene (PubChem CID 176811900) has the molecular formula C90H53BN4S2 and a molecular weight of 1265.39 g/mol. Its IUPAC name is 29-carbazol-9-yl-38-dibenzothiophen-2-yl-25-phenyl-35-(2,4,6-triphenylphenyl)-6-thia-2,25,35-triaza-21-boraundecacyclo[19.18.1.12,16.03,15.05,13.07,12.022,34.024,32.026,31.036,40.020,41]hentetraconta-1(40),3(15),4,7,9,11,13,16,18,20(41),22,24(32),26(31),27,29,33,36,38-octadecaene.

Molecular Properties

• Compound Name: 29-carbazol-9-yl-38-dibenzothiophen-2-yl-25-phenyl-35-(2,4,6-triphenylphenyl)-6-thia-2,25,35-triaza-21-boraundecacyclo[19.18.1.12,16.03,15.05,13.07,12.022,34.024,32.026,31.036,40.020,41]hentetraconta-1(40),3(15),4,7,9,11,13,16,18,20(41),22,24(32),26(31),27,29,33,36,38-octadecaene
• PubChem CID: 176811900
• Molecular Formula: C90H53BN4S2
• Molecular Weight: 1265.39 g/mol
• Exact Mass: 1264.38
• IUPAC Name: 29-carbazol-9-yl-38-dibenzothiophen-2-yl-25-phenyl-35-(2,4,6-triphenylphenyl)-6-thia-2,25,35-triaza-21-boraundecacyclo[19.18.1.12,16.03,15.05,13.07,12.022,34.024,32.026,31.036,40.020,41]hentetraconta-1(40),3(15),4,7,9,11,13,16,18,20(41),22,24(32),26(31),27,29,33,36,38-octadecaene
• SMILES: c1ccc(-c2cc(-c3ccccc3)c(N3c4cc5c6cc(-n7c8ccccc8c8ccccc87)ccc6n(-c6ccccc6)c5cc4B4c5c3cc(-c3ccc6sc7ccccc7c6c3)cc5-n3c5cc6sc7ccccc7c6cc5c5cccc4c53)c(-c3ccccc3)c2)cc1
• InChI: InChI=1S/C90H53BN4S2/c1-5-22-54(23-6-1)58-45-67(55-24-7-2-8-25-55)89(68(46-58)56-26-9-3-10-27-56)95-81-51-71-69-49-61(93-76-36-17-13-30-62(76)63-31-14-18-37-77(63)93)41-42-78(69)92(60-28-11-4-12-29-60)79(71)52-75(81)91-74-35-21-34-66-70-50-73-65-33-16-20-39-85(65)97-87(73)53-80(70)94(90(66)74)82-47-59(48-83(95)88(82)91)57-40-43-86-72(44-57)64-32-15-19-38-84(64)96-86/h1-53H
• InChIKey: WAWLSTTVQDCMFB-UHFFFAOYSA-N
• XLogP: 22.99
• TPSA: 18.03 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1265.39
LogP ≤ 5	22.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 29-carbazol-9-yl-38-dibenzothiophen-2-yl-25-phenyl-35-(2,4,6-triphenylphenyl)-6-thia-2,25,35-triaza-21-boraundecacyclo[19.18.1.12,16.03,15.05,13.07,12.022,34.024,32.026,31.036,40.020,41]hentetraconta-1(40),3(15),4,7,9,11,13,16,18,20(41),22,24(32),26(31),27,29,33,36,38-octadecaene?

The IUPAC name of 29-carbazol-9-yl-38-dibenzothiophen-2-yl-25-phenyl-35-(2,4,6-triphenylphenyl)-6-thia-2,25,35-triaza-21-boraundecacyclo[19.18.1.12,16.03,15.05,13.07,12.022,34.024,32.026,31.036,40.020,41]hentetraconta-1(40),3(15),4,7,9,11,13,16,18,20(41),22,24(32),26(31),27,29,33,36,38-octadecaene (CID 176811900) is 29-carbazol-9-yl-38-dibenzothiophen-2-yl-25-phenyl-35-(2,4,6-triphenylphenyl)-6-thia-2,25,35-triaza-21-boraundecacyclo[19.18.1.12,16.03,15.05,13.07,12.022,34.024,32.026,31.036,40.020,41]hentetraconta-1(40),3(15),4,7,9,11,13,16,18,20(41),22,24(32),26(31),27,29,33,36,38-octadecaene.

What is the SMILES notation for 29-carbazol-9-yl-38-dibenzothiophen-2-yl-25-phenyl-35-(2,4,6-triphenylphenyl)-6-thia-2,25,35-triaza-21-boraundecacyclo[19.18.1.12,16.03,15.05,13.07,12.022,34.024,32.026,31.036,40.020,41]hentetraconta-1(40),3(15),4,7,9,11,13,16,18,20(41),22,24(32),26(31),27,29,33,36,38-octadecaene?

The canonical SMILES for 29-carbazol-9-yl-38-dibenzothiophen-2-yl-25-phenyl-35-(2,4,6-triphenylphenyl)-6-thia-2,25,35-triaza-21-boraundecacyclo[19.18.1.12,16.03,15.05,13.07,12.022,34.024,32.026,31.036,40.020,41]hentetraconta-1(40),3(15),4,7,9,11,13,16,18,20(41),22,24(32),26(31),27,29,33,36,38-octadecaene is c1ccc(-c2cc(-c3ccccc3)c(N3c4cc5c6cc(-n7c8ccccc8c8ccccc87)ccc6n(-c6ccccc6)c5cc4B4c5c3cc(-c3ccc6sc7ccccc7c6c3)cc5-n3c5cc6sc7ccccc7c6cc5c5cccc4c53)c(-c3ccccc3)c2)cc1.

What is the InChIKey of 29-carbazol-9-yl-38-dibenzothiophen-2-yl-25-phenyl-35-(2,4,6-triphenylphenyl)-6-thia-2,25,35-triaza-21-boraundecacyclo[19.18.1.12,16.03,15.05,13.07,12.022,34.024,32.026,31.036,40.020,41]hentetraconta-1(40),3(15),4,7,9,11,13,16,18,20(41),22,24(32),26(31),27,29,33,36,38-octadecaene?

The InChIKey is WAWLSTTVQDCMFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H53BN4S2/c1-5-22-54(23-6-1)58-45-67(55-24-7-2-8-25-55)89(68(46-58)56-26-9-3-10-27-56)95-81-51-71-69-49-61(93-76-36-17-13-30-62(76)63-31-14-18-37-77(63)93)41-42-78(69)92(60-28-11-4-12-29-60)79(71)52-75(81)91-74-35-21-34-66-70-50-73-65-33-16-20-39-85(65)97-87(73)53-80(70)94(90(66)74)82-47-59(48-83(95)88(82)91)57-40-43-86-72(44-57)64-32-15-19-38-84(64)96-86/h1-53H.

What are the key properties of 29-carbazol-9-yl-38-dibenzothiophen-2-yl-25-phenyl-35-(2,4,6-triphenylphenyl)-6-thia-2,25,35-triaza-21-boraundecacyclo[19.18.1.12,16.03,15.05,13.07,12.022,34.024,32.026,31.036,40.020,41]hentetraconta-1(40),3(15),4,7,9,11,13,16,18,20(41),22,24(32),26(31),27,29,33,36,38-octadecaene?

29-carbazol-9-yl-38-dibenzothiophen-2-yl-25-phenyl-35-(2,4,6-triphenylphenyl)-6-thia-2,25,35-triaza-21-boraundecacyclo[19.18.1.12,16.03,15.05,13.07,12.022,34.024,32.026,31.036,40.020,41]hentetraconta-1(40),3(15),4,7,9,11,13,16,18,20(41),22,24(32),26(31),27,29,33,36,38-octadecaene has a molecular weight of 1265.39 g/mol, XLogP of 22.99, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 29-carbazol-9-yl-38-dibenzothiophen-2-yl-25-phenyl-35-(2,4,6-triphenylphenyl)-6-thia-2,25,35-triaza-21-boraundecacyclo[19.18.1.12,16.03,15.05,13.07,12.022,34.024,32.026,31.036,40.020,41]hentetraconta-1(40),3(15),4,7,9,11,13,16,18,20(41),22,24(32),26(31),27,29,33,36,38-octadecaene is sourced from PubChem (CID 176811900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).