49-[2,6-bis(4-tert-butylphenyl)phenyl]-23-(2-phenylphenyl)-2,46-diaza-26-boratetradecacyclo[24.24.1.12,21.127,35.03,20.06,19.07,12.013,18.029,34.036,45.037,42.047,51.025,53.046,52]tripentaconta-1(50),3(20),4,6(19),7,9,11,13,15,17,21(53),22,24,27,29,31,33,35(52),36(45),37,39,41,43,47(51),48-pentacosaene

C88H63BN2 — CID 176876145

About 49-[2,6-bis(4-tert-butylphenyl)phenyl]-23-(2-phenylphenyl)-2,46-diaza-26-boratetradecacyclo[24.24.1.12,21.127,35.03,20.06,19.07,12.013,18.029,34.036,45.037,42.047,51.025,53.046,52]tripentaconta-1(50),3(20),4,6(19),7,9,11,13,15,17,21(53),22,24,27,29,31,33,35(52),36(45),37,39,41,43,47(51),48-pentacosaene

49-[2,6-bis(4-tert-butylphenyl)phenyl]-23-(2-phenylphenyl)-2,46-diaza-26-boratetradecacyclo[24.24.1.12,21.127,35.03,20.06,19.07,12.013,18.029,34.036,45.037,42.047,51.025,53.046,52]tripentaconta-1(50),3(20),4,6(19),7,9,11,13,15,17,21(53),22,24,27,29,31,33,35(52),36(45),37,39,41,43,47(51),48-pentacosaene (PubChem CID 176876145) has the molecular formula C88H63BN2 and a molecular weight of 1159.30 g/mol. Its IUPAC name is 49-[2,6-bis(4-tert-butylphenyl)phenyl]-23-(2-phenylphenyl)-2,46-diaza-26-boratetradecacyclo[24.24.1.12,21.127,35.03,20.06,19.07,12.013,18.029,34.036,45.037,42.047,51.025,53.046,52]tripentaconta-1(50),3(20),4,6(19),7,9,11,13,15,17,21(53),22,24,27,29,31,33,35(52),36(45),37,39,41,43,47(51),48-pentacosaene.

Molecular Properties

• Compound Name: 49-[2,6-bis(4-tert-butylphenyl)phenyl]-23-(2-phenylphenyl)-2,46-diaza-26-boratetradecacyclo[24.24.1.12,21.127,35.03,20.06,19.07,12.013,18.029,34.036,45.037,42.047,51.025,53.046,52]tripentaconta-1(50),3(20),4,6(19),7,9,11,13,15,17,21(53),22,24,27,29,31,33,35(52),36(45),37,39,41,43,47(51),48-pentacosaene
• PubChem CID: 176876145
• Molecular Formula: C88H63BN2
• Molecular Weight: 1159.30 g/mol
• Exact Mass: 1158.51
• IUPAC Name: 49-[2,6-bis(4-tert-butylphenyl)phenyl]-23-(2-phenylphenyl)-2,46-diaza-26-boratetradecacyclo[24.24.1.12,21.127,35.03,20.06,19.07,12.013,18.029,34.036,45.037,42.047,51.025,53.046,52]tripentaconta-1(50),3(20),4,6(19),7,9,11,13,15,17,21(53),22,24,27,29,31,33,35(52),36(45),37,39,41,43,47(51),48-pentacosaene
• SMILES: CC(C)(C)c1ccc(-c2cccc(-c3ccc(C(C)(C)C)cc3)c2-c2cc3c4c(c2)-n2c5ccc6ccccc6c5c5c6ccccc6cc(c52)B4c2cc(-c4ccccc4-c4ccccc4)cc4c5c6c7ccccc7c7ccccc7c6ccc5n-3c24)cc1
• InChI: InChI=1S/C88H63BN2/c1-87(2,3)59-40-35-54(36-41-59)63-33-20-34-64(55-37-42-60(43-38-55)88(4,5)6)79(63)58-50-77-84-78(51-58)91-75-45-39-53-23-10-12-27-65(53)81(75)83-66-28-13-11-24-56(66)48-74(86(83)91)89(84)73-49-57(62-26-15-14-25-61(62)52-21-8-7-9-22-52)47-72-82-76(90(77)85(72)73)46-44-71-69-31-17-16-29-67(69)68-30-18-19-32-70(68)80(71)82/h7-51H,1-6H3
• InChIKey: KYUFIJKJMDGICE-UHFFFAOYSA-N
• XLogP: 21.72
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1159.30
LogP ≤ 5	21.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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 49-[2,6-bis(4-tert-butylphenyl)phenyl]-23-(2-phenylphenyl)-2,46-diaza-26-boratetradecacyclo[24.24.1.12,21.127,35.03,20.06,19.07,12.013,18.029,34.036,45.037,42.047,51.025,53.046,52]tripentaconta-1(50),3(20),4,6(19),7,9,11,13,15,17,21(53),22,24,27,29,31,33,35(52),36(45),37,39,41,43,47(51),48-pentacosaene?

The IUPAC name of 49-[2,6-bis(4-tert-butylphenyl)phenyl]-23-(2-phenylphenyl)-2,46-diaza-26-boratetradecacyclo[24.24.1.12,21.127,35.03,20.06,19.07,12.013,18.029,34.036,45.037,42.047,51.025,53.046,52]tripentaconta-1(50),3(20),4,6(19),7,9,11,13,15,17,21(53),22,24,27,29,31,33,35(52),36(45),37,39,41,43,47(51),48-pentacosaene (CID 176876145) is 49-[2,6-bis(4-tert-butylphenyl)phenyl]-23-(2-phenylphenyl)-2,46-diaza-26-boratetradecacyclo[24.24.1.12,21.127,35.03,20.06,19.07,12.013,18.029,34.036,45.037,42.047,51.025,53.046,52]tripentaconta-1(50),3(20),4,6(19),7,9,11,13,15,17,21(53),22,24,27,29,31,33,35(52),36(45),37,39,41,43,47(51),48-pentacosaene.

What is the SMILES notation for 49-[2,6-bis(4-tert-butylphenyl)phenyl]-23-(2-phenylphenyl)-2,46-diaza-26-boratetradecacyclo[24.24.1.12,21.127,35.03,20.06,19.07,12.013,18.029,34.036,45.037,42.047,51.025,53.046,52]tripentaconta-1(50),3(20),4,6(19),7,9,11,13,15,17,21(53),22,24,27,29,31,33,35(52),36(45),37,39,41,43,47(51),48-pentacosaene?

The canonical SMILES for 49-[2,6-bis(4-tert-butylphenyl)phenyl]-23-(2-phenylphenyl)-2,46-diaza-26-boratetradecacyclo[24.24.1.12,21.127,35.03,20.06,19.07,12.013,18.029,34.036,45.037,42.047,51.025,53.046,52]tripentaconta-1(50),3(20),4,6(19),7,9,11,13,15,17,21(53),22,24,27,29,31,33,35(52),36(45),37,39,41,43,47(51),48-pentacosaene is CC(C)(C)c1ccc(-c2cccc(-c3ccc(C(C)(C)C)cc3)c2-c2cc3c4c(c2)-n2c5ccc6ccccc6c5c5c6ccccc6cc(c52)B4c2cc(-c4ccccc4-c4ccccc4)cc4c5c6c7ccccc7c7ccccc7c6ccc5n-3c24)cc1.

What is the InChIKey of 49-[2,6-bis(4-tert-butylphenyl)phenyl]-23-(2-phenylphenyl)-2,46-diaza-26-boratetradecacyclo[24.24.1.12,21.127,35.03,20.06,19.07,12.013,18.029,34.036,45.037,42.047,51.025,53.046,52]tripentaconta-1(50),3(20),4,6(19),7,9,11,13,15,17,21(53),22,24,27,29,31,33,35(52),36(45),37,39,41,43,47(51),48-pentacosaene?

The InChIKey is KYUFIJKJMDGICE-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H63BN2/c1-87(2,3)59-40-35-54(36-41-59)63-33-20-34-64(55-37-42-60(43-38-55)88(4,5)6)79(63)58-50-77-84-78(51-58)91-75-45-39-53-23-10-12-27-65(53)81(75)83-66-28-13-11-24-56(66)48-74(86(83)91)89(84)73-49-57(62-26-15-14-25-61(62)52-21-8-7-9-22-52)47-72-82-76(90(77)85(72)73)46-44-71-69-31-17-16-29-67(69)68-30-18-19-32-70(68)80(71)82/h7-51H,1-6H3.

What are the key properties of 49-[2,6-bis(4-tert-butylphenyl)phenyl]-23-(2-phenylphenyl)-2,46-diaza-26-boratetradecacyclo[24.24.1.12,21.127,35.03,20.06,19.07,12.013,18.029,34.036,45.037,42.047,51.025,53.046,52]tripentaconta-1(50),3(20),4,6(19),7,9,11,13,15,17,21(53),22,24,27,29,31,33,35(52),36(45),37,39,41,43,47(51),48-pentacosaene?

49-[2,6-bis(4-tert-butylphenyl)phenyl]-23-(2-phenylphenyl)-2,46-diaza-26-boratetradecacyclo[24.24.1.12,21.127,35.03,20.06,19.07,12.013,18.029,34.036,45.037,42.047,51.025,53.046,52]tripentaconta-1(50),3(20),4,6(19),7,9,11,13,15,17,21(53),22,24,27,29,31,33,35(52),36(45),37,39,41,43,47(51),48-pentacosaene has a molecular weight of 1159.30 g/mol, XLogP of 21.72, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 49-[2,6-bis(4-tert-butylphenyl)phenyl]-23-(2-phenylphenyl)-2,46-diaza-26-boratetradecacyclo[24.24.1.12,21.127,35.03,20.06,19.07,12.013,18.029,34.036,45.037,42.047,51.025,53.046,52]tripentaconta-1(50),3(20),4,6(19),7,9,11,13,15,17,21(53),22,24,27,29,31,33,35(52),36(45),37,39,41,43,47(51),48-pentacosaene is sourced from PubChem (CID 176876145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).