28-tert-butyl-3,4,27,29,52,53-hexadeuterio-5,51-bis(1,2,3,4,5,6,8-heptadeuterio-7-phenylcarbazol-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

C106H71BN4 — CID 177285557

About 28-tert-butyl-3,4,27,29,52,53-hexadeuterio-5,51-bis(1,2,3,4,5,6,8-heptadeuterio-7-phenylcarbazol-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-tert-butyl-3,4,27,29,52,53-hexadeuterio-5,51-bis(1,2,3,4,5,6,8-heptadeuterio-7-phenylcarbazol-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 177285557) has the molecular formula C106H71BN4 and a molecular weight of 1431.70 g/mol. Its IUPAC name is 28-tert-butyl-3,4,27,29,52,53-hexadeuterio-5,51-bis(1,2,3,4,5,6,8-heptadeuterio-7-phenylcarbazol-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-tert-butyl-3,4,27,29,52,53-hexadeuterio-5,51-bis(1,2,3,4,5,6,8-heptadeuterio-7-phenylcarbazol-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: 177285557
• Molecular Formula: C106H71BN4
• Molecular Weight: 1431.70 g/mol
• Exact Mass: 1430.70
• IUPAC Name: 28-tert-butyl-3,4,27,29,52,53-hexadeuterio-5,51-bis(1,2,3,4,5,6,8-heptadeuterio-7-phenylcarbazol-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]c1c2c3c(c([2H])c1C(C)(C)C)-n1c4c(-c5ccccc5)cccc4c4ccccc4c4ccccc4c4c(-n5c6c([2H])c([2H])c([2H])c([2H])c6c6c([2H])c([2H])c(-c7ccccc7)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(-c5ccccc5)c([2H])c43)c3c4ccccc4c4ccccc4c4cccc(-c5ccccc5)c4n-2c13
• InChI: InChI=1S/C106H71BN4/c1-106(2,3)72-64-97-101-98(65-72)111-103-74(69-36-14-7-15-37-69)49-29-51-88(103)80-43-19-17-39-76(80)78-41-21-23-47-86(78)100-94(109-92-53-27-25-45-82(92)84-57-55-71(63-96(84)109)67-32-10-5-11-33-67)61-59-90(105(100)111)107(101)89-58-60-93(108-91-52-26-24-44-81(91)83-56-54-70(62-95(83)108)66-30-8-4-9-31-66)99-85-46-22-20-40-77(85)75-38-16-18-42-79(75)87-50-28-48-73(68-34-12-6-13-35-68)102(87)110(97)104(89)99/h4-65H,1-3H3/i24D,25D,26D,27D,44D,45D,52D,53D,54D,55D,56D,57D,58D,59D,60D,61D,62D,63D,64D,65D
• InChIKey: FAZHUDUFJRBWAM-QPMSGGGNSA-N
• XLogP: 26.05
• TPSA: 19.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1431.70
LogP ≤ 5	26.05
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-tert-butyl-3,4,27,29,52,53-hexadeuterio-5,51-bis(1,2,3,4,5,6,8-heptadeuterio-7-phenylcarbazol-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-tert-butyl-3,4,27,29,52,53-hexadeuterio-5,51-bis(1,2,3,4,5,6,8-heptadeuterio-7-phenylcarbazol-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 177285557) is 28-tert-butyl-3,4,27,29,52,53-hexadeuterio-5,51-bis(1,2,3,4,5,6,8-heptadeuterio-7-phenylcarbazol-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-tert-butyl-3,4,27,29,52,53-hexadeuterio-5,51-bis(1,2,3,4,5,6,8-heptadeuterio-7-phenylcarbazol-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-tert-butyl-3,4,27,29,52,53-hexadeuterio-5,51-bis(1,2,3,4,5,6,8-heptadeuterio-7-phenylcarbazol-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]c1c2c3c(c([2H])c1C(C)(C)C)-n1c4c(-c5ccccc5)cccc4c4ccccc4c4ccccc4c4c(-n5c6c([2H])c([2H])c([2H])c([2H])c6c6c([2H])c([2H])c(-c7ccccc7)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(-c5ccccc5)c([2H])c43)c3c4ccccc4c4ccccc4c4cccc(-c5ccccc5)c4n-2c13.

What is the InChIKey of 28-tert-butyl-3,4,27,29,52,53-hexadeuterio-5,51-bis(1,2,3,4,5,6,8-heptadeuterio-7-phenylcarbazol-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 FAZHUDUFJRBWAM-QPMSGGGNSA-N. The full InChI is InChI=1S/C106H71BN4/c1-106(2,3)72-64-97-101-98(65-72)111-103-74(69-36-14-7-15-37-69)49-29-51-88(103)80-43-19-17-39-76(80)78-41-21-23-47-86(78)100-94(109-92-53-27-25-45-82(92)84-57-55-71(63-96(84)109)67-32-10-5-11-33-67)61-59-90(105(100)111)107(101)89-58-60-93(108-91-52-26-24-44-81(91)83-56-54-70(62-95(83)108)66-30-8-4-9-31-66)99-85-46-22-20-40-77(85)75-38-16-18-42-79(75)87-50-28-48-73(68-34-12-6-13-35-68)102(87)110(97)104(89)99/h4-65H,1-3H3/i24D,25D,26D,27D,44D,45D,52D,53D,54D,55D,56D,57D,58D,59D,60D,61D,62D,63D,64D,65D.

What are the key properties of 28-tert-butyl-3,4,27,29,52,53-hexadeuterio-5,51-bis(1,2,3,4,5,6,8-heptadeuterio-7-phenylcarbazol-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-tert-butyl-3,4,27,29,52,53-hexadeuterio-5,51-bis(1,2,3,4,5,6,8-heptadeuterio-7-phenylcarbazol-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 1431.70 g/mol, XLogP of 26.05, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 28-tert-butyl-3,4,27,29,52,53-hexadeuterio-5,51-bis(1,2,3,4,5,6,8-heptadeuterio-7-phenylcarbazol-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 177285557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).