28-[2,4-bis(3,6-ditert-butylcarbazol-9-yl)phenyl]-21-tert-butyl-25-(4-tert-butylphenyl)-25,31-diaza-18-boratridecacyclo[29.18.1.118,26.02,15.03,8.09,14.017,50.019,24.032,49.035,48.036,41.042,47.030,51]henpentaconta-1(50),2(15),3,5,7,9,11,13,16,19(24),20,22,26,28,30(51),32(49),33,35(48),36,38,40,42,44,46-tetracosaene

C108H97BN4 — CID 176875592

About 28-[2,4-bis(3,6-ditert-butylcarbazol-9-yl)phenyl]-21-tert-butyl-25-(4-tert-butylphenyl)-25,31-diaza-18-boratridecacyclo[29.18.1.118,26.02,15.03,8.09,14.017,50.019,24.032,49.035,48.036,41.042,47.030,51]henpentaconta-1(50),2(15),3,5,7,9,11,13,16,19(24),20,22,26,28,30(51),32(49),33,35(48),36,38,40,42,44,46-tetracosaene

28-[2,4-bis(3,6-ditert-butylcarbazol-9-yl)phenyl]-21-tert-butyl-25-(4-tert-butylphenyl)-25,31-diaza-18-boratridecacyclo[29.18.1.118,26.02,15.03,8.09,14.017,50.019,24.032,49.035,48.036,41.042,47.030,51]henpentaconta-1(50),2(15),3,5,7,9,11,13,16,19(24),20,22,26,28,30(51),32(49),33,35(48),36,38,40,42,44,46-tetracosaene (PubChem CID 176875592) has the molecular formula C108H97BN4 and a molecular weight of 1461.80 g/mol. Its IUPAC name is 28-[2,4-bis(3,6-ditert-butylcarbazol-9-yl)phenyl]-21-tert-butyl-25-(4-tert-butylphenyl)-25,31-diaza-18-boratridecacyclo[29.18.1.118,26.02,15.03,8.09,14.017,50.019,24.032,49.035,48.036,41.042,47.030,51]henpentaconta-1(50),2(15),3,5,7,9,11,13,16,19(24),20,22,26,28,30(51),32(49),33,35(48),36,38,40,42,44,46-tetracosaene.

Molecular Properties

• Compound Name: 28-[2,4-bis(3,6-ditert-butylcarbazol-9-yl)phenyl]-21-tert-butyl-25-(4-tert-butylphenyl)-25,31-diaza-18-boratridecacyclo[29.18.1.118,26.02,15.03,8.09,14.017,50.019,24.032,49.035,48.036,41.042,47.030,51]henpentaconta-1(50),2(15),3,5,7,9,11,13,16,19(24),20,22,26,28,30(51),32(49),33,35(48),36,38,40,42,44,46-tetracosaene
• PubChem CID: 176875592
• Molecular Formula: C108H97BN4
• Molecular Weight: 1461.80 g/mol
• Exact Mass: 1460.78
• IUPAC Name: 28-[2,4-bis(3,6-ditert-butylcarbazol-9-yl)phenyl]-21-tert-butyl-25-(4-tert-butylphenyl)-25,31-diaza-18-boratridecacyclo[29.18.1.118,26.02,15.03,8.09,14.017,50.019,24.032,49.035,48.036,41.042,47.030,51]henpentaconta-1(50),2(15),3,5,7,9,11,13,16,19(24),20,22,26,28,30(51),32(49),33,35(48),36,38,40,42,44,46-tetracosaene
• SMILES: CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4c2cc(-c2ccc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)cc2-n2c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc52)cc4-n2c4ccc5c6ccccc6c6ccccc6c5c4c4c5c6ccccc6c6ccccc6c5cc3c42)cc1
• InChI: InChI=1S/C108H97BN4/c1-103(2,3)63-35-42-69(43-36-63)110-92-51-41-68(108(16,17)18)59-86(92)109-87-61-85-77-32-22-20-28-73(77)75-30-24-26-34-79(75)98(85)100-99-93(52-46-80-76-31-21-19-27-72(76)74-29-23-25-33-78(74)97(80)99)113(102(87)100)96-54-62(53-95(110)101(96)109)71-45-44-70(111-88-47-37-64(104(4,5)6)55-81(88)82-56-65(105(7,8)9)38-48-89(82)111)60-94(71)112-90-49-39-66(106(10,11)12)57-83(90)84-58-67(107(13,14)15)40-50-91(84)112/h19-61H,1-18H3
• InChIKey: PLLFPESFAGKBFV-UHFFFAOYSA-N
• XLogP: 27.96
• TPSA: 18.03 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1461.80
LogP ≤ 5	27.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 28-[2,4-bis(3,6-ditert-butylcarbazol-9-yl)phenyl]-21-tert-butyl-25-(4-tert-butylphenyl)-25,31-diaza-18-boratridecacyclo[29.18.1.118,26.02,15.03,8.09,14.017,50.019,24.032,49.035,48.036,41.042,47.030,51]henpentaconta-1(50),2(15),3,5,7,9,11,13,16,19(24),20,22,26,28,30(51),32(49),33,35(48),36,38,40,42,44,46-tetracosaene?

The IUPAC name of 28-[2,4-bis(3,6-ditert-butylcarbazol-9-yl)phenyl]-21-tert-butyl-25-(4-tert-butylphenyl)-25,31-diaza-18-boratridecacyclo[29.18.1.118,26.02,15.03,8.09,14.017,50.019,24.032,49.035,48.036,41.042,47.030,51]henpentaconta-1(50),2(15),3,5,7,9,11,13,16,19(24),20,22,26,28,30(51),32(49),33,35(48),36,38,40,42,44,46-tetracosaene (CID 176875592) is 28-[2,4-bis(3,6-ditert-butylcarbazol-9-yl)phenyl]-21-tert-butyl-25-(4-tert-butylphenyl)-25,31-diaza-18-boratridecacyclo[29.18.1.118,26.02,15.03,8.09,14.017,50.019,24.032,49.035,48.036,41.042,47.030,51]henpentaconta-1(50),2(15),3,5,7,9,11,13,16,19(24),20,22,26,28,30(51),32(49),33,35(48),36,38,40,42,44,46-tetracosaene.

What is the SMILES notation for 28-[2,4-bis(3,6-ditert-butylcarbazol-9-yl)phenyl]-21-tert-butyl-25-(4-tert-butylphenyl)-25,31-diaza-18-boratridecacyclo[29.18.1.118,26.02,15.03,8.09,14.017,50.019,24.032,49.035,48.036,41.042,47.030,51]henpentaconta-1(50),2(15),3,5,7,9,11,13,16,19(24),20,22,26,28,30(51),32(49),33,35(48),36,38,40,42,44,46-tetracosaene?

The canonical SMILES for 28-[2,4-bis(3,6-ditert-butylcarbazol-9-yl)phenyl]-21-tert-butyl-25-(4-tert-butylphenyl)-25,31-diaza-18-boratridecacyclo[29.18.1.118,26.02,15.03,8.09,14.017,50.019,24.032,49.035,48.036,41.042,47.030,51]henpentaconta-1(50),2(15),3,5,7,9,11,13,16,19(24),20,22,26,28,30(51),32(49),33,35(48),36,38,40,42,44,46-tetracosaene is CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4c2cc(-c2ccc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)cc2-n2c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc52)cc4-n2c4ccc5c6ccccc6c6ccccc6c5c4c4c5c6ccccc6c6ccccc6c5cc3c42)cc1.

What is the InChIKey of 28-[2,4-bis(3,6-ditert-butylcarbazol-9-yl)phenyl]-21-tert-butyl-25-(4-tert-butylphenyl)-25,31-diaza-18-boratridecacyclo[29.18.1.118,26.02,15.03,8.09,14.017,50.019,24.032,49.035,48.036,41.042,47.030,51]henpentaconta-1(50),2(15),3,5,7,9,11,13,16,19(24),20,22,26,28,30(51),32(49),33,35(48),36,38,40,42,44,46-tetracosaene?

The InChIKey is PLLFPESFAGKBFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C108H97BN4/c1-103(2,3)63-35-42-69(43-36-63)110-92-51-41-68(108(16,17)18)59-86(92)109-87-61-85-77-32-22-20-28-73(77)75-30-24-26-34-79(75)98(85)100-99-93(52-46-80-76-31-21-19-27-72(76)74-29-23-25-33-78(74)97(80)99)113(102(87)100)96-54-62(53-95(110)101(96)109)71-45-44-70(111-88-47-37-64(104(4,5)6)55-81(88)82-56-65(105(7,8)9)38-48-89(82)111)60-94(71)112-90-49-39-66(106(10,11)12)57-83(90)84-58-67(107(13,14)15)40-50-91(84)112/h19-61H,1-18H3.

What are the key properties of 28-[2,4-bis(3,6-ditert-butylcarbazol-9-yl)phenyl]-21-tert-butyl-25-(4-tert-butylphenyl)-25,31-diaza-18-boratridecacyclo[29.18.1.118,26.02,15.03,8.09,14.017,50.019,24.032,49.035,48.036,41.042,47.030,51]henpentaconta-1(50),2(15),3,5,7,9,11,13,16,19(24),20,22,26,28,30(51),32(49),33,35(48),36,38,40,42,44,46-tetracosaene?

28-[2,4-bis(3,6-ditert-butylcarbazol-9-yl)phenyl]-21-tert-butyl-25-(4-tert-butylphenyl)-25,31-diaza-18-boratridecacyclo[29.18.1.118,26.02,15.03,8.09,14.017,50.019,24.032,49.035,48.036,41.042,47.030,51]henpentaconta-1(50),2(15),3,5,7,9,11,13,16,19(24),20,22,26,28,30(51),32(49),33,35(48),36,38,40,42,44,46-tetracosaene has a molecular weight of 1461.80 g/mol, XLogP of 27.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 28-[2,4-bis(3,6-ditert-butylcarbazol-9-yl)phenyl]-21-tert-butyl-25-(4-tert-butylphenyl)-25,31-diaza-18-boratridecacyclo[29.18.1.118,26.02,15.03,8.09,14.017,50.019,24.032,49.035,48.036,41.042,47.030,51]henpentaconta-1(50),2(15),3,5,7,9,11,13,16,19(24),20,22,26,28,30(51),32(49),33,35(48),36,38,40,42,44,46-tetracosaene is sourced from PubChem (CID 176875592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).