23-[2,6-bis(3,5-ditert-butylphenyl)-4-pyridinyl]-20,26-bis(4-tert-butylphenyl)-20,26-diaza-1-boratridecacyclo[23.19.1.14,14.15,9.128,32.133,37.02,19.021,45.027,44.013,49.018,48.041,46.042,47]nonatetraconta-2(19),3,5,7,9(49),10,12,14(48),15,17,21,23,25(45),27(44),28,30,32(47),33,35,37(46),38,40,42-tricosaene

C99H92BN3 — CID 169073078

About 23-[2,6-bis(3,5-ditert-butylphenyl)-4-pyridinyl]-20,26-bis(4-tert-butylphenyl)-20,26-diaza-1-boratridecacyclo[23.19.1.14,14.15,9.128,32.133,37.02,19.021,45.027,44.013,49.018,48.041,46.042,47]nonatetraconta-2(19),3,5,7,9(49),10,12,14(48),15,17,21,23,25(45),27(44),28,30,32(47),33,35,37(46),38,40,42-tricosaene

23-[2,6-bis(3,5-ditert-butylphenyl)-4-pyridinyl]-20,26-bis(4-tert-butylphenyl)-20,26-diaza-1-boratridecacyclo[23.19.1.14,14.15,9.128,32.133,37.02,19.021,45.027,44.013,49.018,48.041,46.042,47]nonatetraconta-2(19),3,5,7,9(49),10,12,14(48),15,17,21,23,25(45),27(44),28,30,32(47),33,35,37(46),38,40,42-tricosaene (PubChem CID 169073078) has the molecular formula C99H92BN3 and a molecular weight of 1334.66 g/mol. Its IUPAC name is 23-[2,6-bis(3,5-ditert-butylphenyl)-4-pyridinyl]-20,26-bis(4-tert-butylphenyl)-20,26-diaza-1-boratridecacyclo[23.19.1.14,14.15,9.128,32.133,37.02,19.021,45.027,44.013,49.018,48.041,46.042,47]nonatetraconta-2(19),3,5,7,9(49),10,12,14(48),15,17,21,23,25(45),27(44),28,30,32(47),33,35,37(46),38,40,42-tricosaene.

Molecular Properties

• Compound Name: 23-[2,6-bis(3,5-ditert-butylphenyl)-4-pyridinyl]-20,26-bis(4-tert-butylphenyl)-20,26-diaza-1-boratridecacyclo[23.19.1.14,14.15,9.128,32.133,37.02,19.021,45.027,44.013,49.018,48.041,46.042,47]nonatetraconta-2(19),3,5,7,9(49),10,12,14(48),15,17,21,23,25(45),27(44),28,30,32(47),33,35,37(46),38,40,42-tricosaene
• PubChem CID: 169073078
• Molecular Formula: C99H92BN3
• Molecular Weight: 1334.66 g/mol
• Exact Mass: 1333.74
• IUPAC Name: 23-[2,6-bis(3,5-ditert-butylphenyl)-4-pyridinyl]-20,26-bis(4-tert-butylphenyl)-20,26-diaza-1-boratridecacyclo[23.19.1.14,14.15,9.128,32.133,37.02,19.021,45.027,44.013,49.018,48.041,46.042,47]nonatetraconta-2(19),3,5,7,9(49),10,12,14(48),15,17,21,23,25(45),27(44),28,30,32(47),33,35,37(46),38,40,42-tricosaene
• SMILES: CC(C)(C)c1ccc(N2c3cc(-c4cc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)nc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c4)cc4c3B(c3cc5c6cccc7cccc(c8cccc(c32)c85)c76)c2cc3c5cccc6cccc(c7cccc(c2N4c2ccc(C(C)(C)C)cc2)c73)c65)cc1
• InChI: InChI=1S/C99H92BN3/c1-94(2,3)63-37-41-69(42-38-63)102-85-51-60(59-49-83(61-45-65(96(7,8)9)53-66(46-61)97(10,11)12)101-84(50-59)62-47-67(98(13,14)15)54-68(48-62)99(16,17)18)52-86-91(85)100(81-55-79-75-31-21-27-57-25-19-29-71(87(57)75)73-33-23-35-77(89(73)79)92(81)102)82-56-80-76-32-22-28-58-26-20-30-72(88(58)76)74-34-24-36-78(90(74)80)93(82)103(86)70-43-39-64(40-44-70)95(4,5)6/h19-56H,1-18H3
• InChIKey: WQXSOBSLQFIHKT-UHFFFAOYSA-N
• XLogP: 26.05
• TPSA: 19.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1334.66
LogP ≤ 5	26.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 23-[2,6-bis(3,5-ditert-butylphenyl)-4-pyridinyl]-20,26-bis(4-tert-butylphenyl)-20,26-diaza-1-boratridecacyclo[23.19.1.14,14.15,9.128,32.133,37.02,19.021,45.027,44.013,49.018,48.041,46.042,47]nonatetraconta-2(19),3,5,7,9(49),10,12,14(48),15,17,21,23,25(45),27(44),28,30,32(47),33,35,37(46),38,40,42-tricosaene?

The IUPAC name of 23-[2,6-bis(3,5-ditert-butylphenyl)-4-pyridinyl]-20,26-bis(4-tert-butylphenyl)-20,26-diaza-1-boratridecacyclo[23.19.1.14,14.15,9.128,32.133,37.02,19.021,45.027,44.013,49.018,48.041,46.042,47]nonatetraconta-2(19),3,5,7,9(49),10,12,14(48),15,17,21,23,25(45),27(44),28,30,32(47),33,35,37(46),38,40,42-tricosaene (CID 169073078) is 23-[2,6-bis(3,5-ditert-butylphenyl)-4-pyridinyl]-20,26-bis(4-tert-butylphenyl)-20,26-diaza-1-boratridecacyclo[23.19.1.14,14.15,9.128,32.133,37.02,19.021,45.027,44.013,49.018,48.041,46.042,47]nonatetraconta-2(19),3,5,7,9(49),10,12,14(48),15,17,21,23,25(45),27(44),28,30,32(47),33,35,37(46),38,40,42-tricosaene.

What is the SMILES notation for 23-[2,6-bis(3,5-ditert-butylphenyl)-4-pyridinyl]-20,26-bis(4-tert-butylphenyl)-20,26-diaza-1-boratridecacyclo[23.19.1.14,14.15,9.128,32.133,37.02,19.021,45.027,44.013,49.018,48.041,46.042,47]nonatetraconta-2(19),3,5,7,9(49),10,12,14(48),15,17,21,23,25(45),27(44),28,30,32(47),33,35,37(46),38,40,42-tricosaene?

The canonical SMILES for 23-[2,6-bis(3,5-ditert-butylphenyl)-4-pyridinyl]-20,26-bis(4-tert-butylphenyl)-20,26-diaza-1-boratridecacyclo[23.19.1.14,14.15,9.128,32.133,37.02,19.021,45.027,44.013,49.018,48.041,46.042,47]nonatetraconta-2(19),3,5,7,9(49),10,12,14(48),15,17,21,23,25(45),27(44),28,30,32(47),33,35,37(46),38,40,42-tricosaene is CC(C)(C)c1ccc(N2c3cc(-c4cc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)nc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c4)cc4c3B(c3cc5c6cccc7cccc(c8cccc(c32)c85)c76)c2cc3c5cccc6cccc(c7cccc(c2N4c2ccc(C(C)(C)C)cc2)c73)c65)cc1.

What is the InChIKey of 23-[2,6-bis(3,5-ditert-butylphenyl)-4-pyridinyl]-20,26-bis(4-tert-butylphenyl)-20,26-diaza-1-boratridecacyclo[23.19.1.14,14.15,9.128,32.133,37.02,19.021,45.027,44.013,49.018,48.041,46.042,47]nonatetraconta-2(19),3,5,7,9(49),10,12,14(48),15,17,21,23,25(45),27(44),28,30,32(47),33,35,37(46),38,40,42-tricosaene?

The InChIKey is WQXSOBSLQFIHKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C99H92BN3/c1-94(2,3)63-37-41-69(42-38-63)102-85-51-60(59-49-83(61-45-65(96(7,8)9)53-66(46-61)97(10,11)12)101-84(50-59)62-47-67(98(13,14)15)54-68(48-62)99(16,17)18)52-86-91(85)100(81-55-79-75-31-21-27-57-25-19-29-71(87(57)75)73-33-23-35-77(89(73)79)92(81)102)82-56-80-76-32-22-28-58-26-20-30-72(88(58)76)74-34-24-36-78(90(74)80)93(82)103(86)70-43-39-64(40-44-70)95(4,5)6/h19-56H,1-18H3.

What are the key properties of 23-[2,6-bis(3,5-ditert-butylphenyl)-4-pyridinyl]-20,26-bis(4-tert-butylphenyl)-20,26-diaza-1-boratridecacyclo[23.19.1.14,14.15,9.128,32.133,37.02,19.021,45.027,44.013,49.018,48.041,46.042,47]nonatetraconta-2(19),3,5,7,9(49),10,12,14(48),15,17,21,23,25(45),27(44),28,30,32(47),33,35,37(46),38,40,42-tricosaene?

23-[2,6-bis(3,5-ditert-butylphenyl)-4-pyridinyl]-20,26-bis(4-tert-butylphenyl)-20,26-diaza-1-boratridecacyclo[23.19.1.14,14.15,9.128,32.133,37.02,19.021,45.027,44.013,49.018,48.041,46.042,47]nonatetraconta-2(19),3,5,7,9(49),10,12,14(48),15,17,21,23,25(45),27(44),28,30,32(47),33,35,37(46),38,40,42-tricosaene has a molecular weight of 1334.66 g/mol, XLogP of 26.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 23-[2,6-bis(3,5-ditert-butylphenyl)-4-pyridinyl]-20,26-bis(4-tert-butylphenyl)-20,26-diaza-1-boratridecacyclo[23.19.1.14,14.15,9.128,32.133,37.02,19.021,45.027,44.013,49.018,48.041,46.042,47]nonatetraconta-2(19),3,5,7,9(49),10,12,14(48),15,17,21,23,25(45),27(44),28,30,32(47),33,35,37(46),38,40,42-tricosaene is sourced from PubChem (CID 169073078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).