28-(4-tert-butylphenyl)-3,4,27,29,52,53-hexadeuterio-5,51-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-23,33-diphenyl-25,31-diaza-1-boratridecacyclo[28.24.1.12,6.131,50.07,12.013,18.019,24.026,55.032,37.038,43.044,49.025,57.054,56]heptapentaconta-2(57),3,5,7,9,11,13,15,17,19(24),20,22,26(55),27,29,32(37),33,35,38,40,42,44,46,48,50,52,54(56)-heptacosaene

C100H67BN4 — CID 177285507

About 28-(4-tert-butylphenyl)-3,4,27,29,52,53-hexadeuterio-5,51-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-23,33-diphenyl-25,31-diaza-1-boratridecacyclo[28.24.1.12,6.131,50.07,12.013,18.019,24.026,55.032,37.038,43.044,49.025,57.054,56]heptapentaconta-2(57),3,5,7,9,11,13,15,17,19(24),20,22,26(55),27,29,32(37),33,35,38,40,42,44,46,48,50,52,54(56)-heptacosaene

28-(4-tert-butylphenyl)-3,4,27,29,52,53-hexadeuterio-5,51-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-23,33-diphenyl-25,31-diaza-1-boratridecacyclo[28.24.1.12,6.131,50.07,12.013,18.019,24.026,55.032,37.038,43.044,49.025,57.054,56]heptapentaconta-2(57),3,5,7,9,11,13,15,17,19(24),20,22,26(55),27,29,32(37),33,35,38,40,42,44,46,48,50,52,54(56)-heptacosaene (PubChem CID 177285507) has the molecular formula C100H67BN4 and a molecular weight of 1357.61 g/mol. Its IUPAC name is 28-(4-tert-butylphenyl)-3,4,27,29,52,53-hexadeuterio-5,51-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-23,33-diphenyl-25,31-diaza-1-boratridecacyclo[28.24.1.12,6.131,50.07,12.013,18.019,24.026,55.032,37.038,43.044,49.025,57.054,56]heptapentaconta-2(57),3,5,7,9,11,13,15,17,19(24),20,22,26(55),27,29,32(37),33,35,38,40,42,44,46,48,50,52,54(56)-heptacosaene.

Molecular Properties

• Compound Name: 28-(4-tert-butylphenyl)-3,4,27,29,52,53-hexadeuterio-5,51-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-23,33-diphenyl-25,31-diaza-1-boratridecacyclo[28.24.1.12,6.131,50.07,12.013,18.019,24.026,55.032,37.038,43.044,49.025,57.054,56]heptapentaconta-2(57),3,5,7,9,11,13,15,17,19(24),20,22,26(55),27,29,32(37),33,35,38,40,42,44,46,48,50,52,54(56)-heptacosaene
• PubChem CID: 177285507
• Molecular Formula: C100H67BN4
• Molecular Weight: 1357.61 g/mol
• Exact Mass: 1356.68
• IUPAC Name: 28-(4-tert-butylphenyl)-3,4,27,29,52,53-hexadeuterio-5,51-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-23,33-diphenyl-25,31-diaza-1-boratridecacyclo[28.24.1.12,6.131,50.07,12.013,18.019,24.026,55.032,37.038,43.044,49.025,57.054,56]heptapentaconta-2(57),3,5,7,9,11,13,15,17,19(24),20,22,26(55),27,29,32(37),33,35,38,40,42,44,46,48,50,52,54(56)-heptacosaene
• SMILES: [2H]c1c(-c2ccc(C(C)(C)C)cc2)c([2H])c2c3c1-n1c4c(-c5ccccc5)cccc4c4ccccc4c4ccccc4c4c(-n5c6c([2H])c([2H])c([2H])c([2H])c6c6c([2H])c([2H])c([2H])c([2H])c65)c([2H])c([2H])c(c41)B3c1c([2H])c([2H])c(-n3c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c([2H])c([2H])c43)c3c4ccccc4c4ccccc4c4cccc(-c5ccccc5)c4n-2c13
• InChI: InChI=1S/C100H67BN4/c1-100(2,3)66-54-52-62(53-55-66)65-60-91-95-92(61-65)105-97-68(64-30-8-5-9-31-64)45-27-47-82(97)74-37-13-11-33-70(74)72-35-15-17-43-80(72)94-90(103-87-50-24-20-40-77(87)78-41-21-25-51-88(78)103)59-57-84(99(94)105)101(95)83-56-58-89(102-85-48-22-18-38-75(85)76-39-19-23-49-86(76)102)93-79-42-16-14-34-71(79)69-32-10-12-36-73(69)81-46-26-44-67(63-28-6-4-7-29-63)96(81)104(91)98(83)93/h4-61H,1-3H3/i18D,19D,20D,21D,22D,23D,24D,25D,38D,39D,40D,41D,48D,49D,50D,51D,56D,57D,58D,59D,60D,61D
• InChIKey: XUNLAWDDCTWPPC-YHFJSYOWSA-N
• XLogP: 24.38
• TPSA: 19.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1357.61
LogP ≤ 5	24.38
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 28-(4-tert-butylphenyl)-3,4,27,29,52,53-hexadeuterio-5,51-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-23,33-diphenyl-25,31-diaza-1-boratridecacyclo[28.24.1.12,6.131,50.07,12.013,18.019,24.026,55.032,37.038,43.044,49.025,57.054,56]heptapentaconta-2(57),3,5,7,9,11,13,15,17,19(24),20,22,26(55),27,29,32(37),33,35,38,40,42,44,46,48,50,52,54(56)-heptacosaene?

The IUPAC name of 28-(4-tert-butylphenyl)-3,4,27,29,52,53-hexadeuterio-5,51-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-23,33-diphenyl-25,31-diaza-1-boratridecacyclo[28.24.1.12,6.131,50.07,12.013,18.019,24.026,55.032,37.038,43.044,49.025,57.054,56]heptapentaconta-2(57),3,5,7,9,11,13,15,17,19(24),20,22,26(55),27,29,32(37),33,35,38,40,42,44,46,48,50,52,54(56)-heptacosaene (CID 177285507) is 28-(4-tert-butylphenyl)-3,4,27,29,52,53-hexadeuterio-5,51-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-23,33-diphenyl-25,31-diaza-1-boratridecacyclo[28.24.1.12,6.131,50.07,12.013,18.019,24.026,55.032,37.038,43.044,49.025,57.054,56]heptapentaconta-2(57),3,5,7,9,11,13,15,17,19(24),20,22,26(55),27,29,32(37),33,35,38,40,42,44,46,48,50,52,54(56)-heptacosaene.

What is the SMILES notation for 28-(4-tert-butylphenyl)-3,4,27,29,52,53-hexadeuterio-5,51-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-23,33-diphenyl-25,31-diaza-1-boratridecacyclo[28.24.1.12,6.131,50.07,12.013,18.019,24.026,55.032,37.038,43.044,49.025,57.054,56]heptapentaconta-2(57),3,5,7,9,11,13,15,17,19(24),20,22,26(55),27,29,32(37),33,35,38,40,42,44,46,48,50,52,54(56)-heptacosaene?

The canonical SMILES for 28-(4-tert-butylphenyl)-3,4,27,29,52,53-hexadeuterio-5,51-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-23,33-diphenyl-25,31-diaza-1-boratridecacyclo[28.24.1.12,6.131,50.07,12.013,18.019,24.026,55.032,37.038,43.044,49.025,57.054,56]heptapentaconta-2(57),3,5,7,9,11,13,15,17,19(24),20,22,26(55),27,29,32(37),33,35,38,40,42,44,46,48,50,52,54(56)-heptacosaene is [2H]c1c(-c2ccc(C(C)(C)C)cc2)c([2H])c2c3c1-n1c4c(-c5ccccc5)cccc4c4ccccc4c4ccccc4c4c(-n5c6c([2H])c([2H])c([2H])c([2H])c6c6c([2H])c([2H])c([2H])c([2H])c65)c([2H])c([2H])c(c41)B3c1c([2H])c([2H])c(-n3c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c([2H])c([2H])c43)c3c4ccccc4c4ccccc4c4cccc(-c5ccccc5)c4n-2c13.

What is the InChIKey of 28-(4-tert-butylphenyl)-3,4,27,29,52,53-hexadeuterio-5,51-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-23,33-diphenyl-25,31-diaza-1-boratridecacyclo[28.24.1.12,6.131,50.07,12.013,18.019,24.026,55.032,37.038,43.044,49.025,57.054,56]heptapentaconta-2(57),3,5,7,9,11,13,15,17,19(24),20,22,26(55),27,29,32(37),33,35,38,40,42,44,46,48,50,52,54(56)-heptacosaene?

The InChIKey is XUNLAWDDCTWPPC-YHFJSYOWSA-N. The full InChI is InChI=1S/C100H67BN4/c1-100(2,3)66-54-52-62(53-55-66)65-60-91-95-92(61-65)105-97-68(64-30-8-5-9-31-64)45-27-47-82(97)74-37-13-11-33-70(74)72-35-15-17-43-80(72)94-90(103-87-50-24-20-40-77(87)78-41-21-25-51-88(78)103)59-57-84(99(94)105)101(95)83-56-58-89(102-85-48-22-18-38-75(85)76-39-19-23-49-86(76)102)93-79-42-16-14-34-71(79)69-32-10-12-36-73(69)81-46-26-44-67(63-28-6-4-7-29-63)96(81)104(91)98(83)93/h4-61H,1-3H3/i18D,19D,20D,21D,22D,23D,24D,25D,38D,39D,40D,41D,48D,49D,50D,51D,56D,57D,58D,59D,60D,61D.

What are the key properties of 28-(4-tert-butylphenyl)-3,4,27,29,52,53-hexadeuterio-5,51-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-23,33-diphenyl-25,31-diaza-1-boratridecacyclo[28.24.1.12,6.131,50.07,12.013,18.019,24.026,55.032,37.038,43.044,49.025,57.054,56]heptapentaconta-2(57),3,5,7,9,11,13,15,17,19(24),20,22,26(55),27,29,32(37),33,35,38,40,42,44,46,48,50,52,54(56)-heptacosaene?

28-(4-tert-butylphenyl)-3,4,27,29,52,53-hexadeuterio-5,51-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-23,33-diphenyl-25,31-diaza-1-boratridecacyclo[28.24.1.12,6.131,50.07,12.013,18.019,24.026,55.032,37.038,43.044,49.025,57.054,56]heptapentaconta-2(57),3,5,7,9,11,13,15,17,19(24),20,22,26(55),27,29,32(37),33,35,38,40,42,44,46,48,50,52,54(56)-heptacosaene has a molecular weight of 1357.61 g/mol, XLogP of 24.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 28-(4-tert-butylphenyl)-3,4,27,29,52,53-hexadeuterio-5,51-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-23,33-diphenyl-25,31-diaza-1-boratridecacyclo[28.24.1.12,6.131,50.07,12.013,18.019,24.026,55.032,37.038,43.044,49.025,57.054,56]heptapentaconta-2(57),3,5,7,9,11,13,15,17,19(24),20,22,26(55),27,29,32(37),33,35,38,40,42,44,46,48,50,52,54(56)-heptacosaene is sourced from PubChem (CID 177285507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).