20,26-bis(3,5-ditert-butylphenyl)-23-(9-phenylcarbazol-3-yl)-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

C92H76BN3 — CID 170670124

IUPAC20,26-bis(3,5-ditert-butylphenyl)-23-(9-phenylcarbazol-3-yl)-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
SMILESCC(C)(C)c1cc(N2c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc4c3B(c3cc5c6cccc7cccc(c8cccc(c32)c85)c76)c2cc3c5cccc6cccc(c7cccc(c2N4c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c73)c65)cc(C(C)(C)C)c1
InChIInChI=1S/C92H76BN3/c1-89(2,3)57-45-58(90(4,5)6)48-62(47-57)95-80-43-56(55-40-41-79-73(42-55)64-30-16-17-39-78(64)94(79)61-28-14-13-15-29-61)44-81-86(80)93(76-51-74-69-33-20-26-53-24-18-31-65(82(53)69)67-35-22-37-71(84(67)74)87(76)95)77-52-75-70-34-21-27-54-25-19-32-66(83(54)70)68-36-23-38-72(85(68)75)88(77)96(81)63-49-59(91(7,8)9)46-60(50-63)92(10,11)12/h13-52H,1-12H3
InChIKeyFRKQEZHWMIXEEV-UHFFFAOYSA-N
MW1234.45 g/mol
LogP23.82
Rot. Bonds4

About 20,26-bis(3,5-ditert-butylphenyl)-23-(9-phenylcarbazol-3-yl)-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

20,26-bis(3,5-ditert-butylphenyl)-23-(9-phenylcarbazol-3-yl)-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 170670124) has the molecular formula C92H76BN3 and a molecular weight of 1234.45 g/mol. Its IUPAC name is 20,26-bis(3,5-ditert-butylphenyl)-23-(9-phenylcarbazol-3-yl)-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 Name20,26-bis(3,5-ditert-butylphenyl)-23-(9-phenylcarbazol-3-yl)-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 CID170670124
Molecular FormulaC92H76BN3
Molecular Weight1234.45 g/mol
Exact Mass1233.61
IUPAC Name20,26-bis(3,5-ditert-butylphenyl)-23-(9-phenylcarbazol-3-yl)-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
SMILESCC(C)(C)c1cc(N2c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc4c3B(c3cc5c6cccc7cccc(c8cccc(c32)c85)c76)c2cc3c5cccc6cccc(c7cccc(c2N4c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c73)c65)cc(C(C)(C)C)c1
InChIInChI=1S/C92H76BN3/c1-89(2,3)57-45-58(90(4,5)6)48-62(47-57)95-80-43-56(55-40-41-79-73(42-55)64-30-16-17-39-78(64)94(79)61-28-14-13-15-29-61)44-81-86(80)93(76-51-74-69-33-20-26-53-24-18-31-65(82(53)69)67-35-22-37-71(84(67)74)87(76)95)77-52-75-70-34-21-27-54-25-19-32-66(83(54)70)68-36-23-38-72(85(68)75)88(77)96(81)63-49-59(91(7,8)9)46-60(50-63)92(10,11)12/h13-52H,1-12H3
InChIKeyFRKQEZHWMIXEEV-UHFFFAOYSA-N
XLogP23.82
TPSA11.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001234.45
LogP ≤ 523.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

Analyze 20,26-bis(3,5-ditert-butylphenyl)-23-(9-phenylcarbazol-3-yl)-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 with MolForge

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Related Compounds

12,18-bis(3,5-ditert-butylphenyl)-15-(11,12-diphenylindolo[2,3-a]carbazol-3-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene
CID 170670200
8,14-bis(3,5-ditert-butylphenyl)-5,17-diphenyl-11-(9-phenylcarbazol-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 164936353
12,18-bis(3,5-ditert-butylphenyl)-15-(11,12-diphenylindolo[2,3-a]carbazol-3-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaene
CID 170669850
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
11-tert-butyl-8,14-bis(2,6-diphenylphenyl)-5,17-bis(9-phenylcarbazol-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 168725892
5,17-ditert-butyl-11-(9-phenylcarbazol-3-yl)-8,14-bis(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 164936332
5-carbazol-9-yl-11-(3,6-ditert-butylcarbazol-9-yl)-8,14-bis(3,5-ditert-butylphenyl)-17-(3-phenylcarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 170669459
11-[9-[2,6-bis(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]-8,14-bis(3,5-ditert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 155763238
3,9-bis(3,5-ditert-butylphenyl)-6-(2,6-dimethyl-4-phenylphenyl)-3,9-diaza-24-boraundecacyclo[28.6.2.211,14.14,24.02,25.010,23.012,21.013,18.027,37.034,38.08,39]hentetraconta-1,4,6,8(39),10,12(21),13(18),14,16,19,22,25,27(37),28,30(38),31,33,35,40-nonadecaene
CID 170670296
15,33-ditert-butyl-3,9-bis(3,5-ditert-butylphenyl)-6-phenyl-3,9-diaza-24-boraundecacyclo[28.6.2.211,14.14,24.02,25.010,23.012,21.013,18.027,37.034,38.08,39]hentetraconta-1,4,6,8(39),10,12(21),13(18),14,16,19,22,25,27(37),28,30(38),31,33,35,40-nonadecaene
CID 170669945
11-tert-butyl-5-carbazol-9-yl-17-(9-phenylcarbazol-3-yl)-8,14-bis(2,4,6-triphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 174061481
16,22-bis(3,5-ditert-butylphenyl)-19-(9-phenylcarbazol-4-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4,6,8,10,12,14,17,19,21(37),23,25,27,29,31,33,35-heptadecaene
CID 170670017

Frequently Asked Questions

What is the IUPAC name of 20,26-bis(3,5-ditert-butylphenyl)-23-(9-phenylcarbazol-3-yl)-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 20,26-bis(3,5-ditert-butylphenyl)-23-(9-phenylcarbazol-3-yl)-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 170670124) is 20,26-bis(3,5-ditert-butylphenyl)-23-(9-phenylcarbazol-3-yl)-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 20,26-bis(3,5-ditert-butylphenyl)-23-(9-phenylcarbazol-3-yl)-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 20,26-bis(3,5-ditert-butylphenyl)-23-(9-phenylcarbazol-3-yl)-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)c1cc(N2c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc4c3B(c3cc5c6cccc7cccc(c8cccc(c32)c85)c76)c2cc3c5cccc6cccc(c7cccc(c2N4c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c73)c65)cc(C(C)(C)C)c1.
What is the InChIKey of 20,26-bis(3,5-ditert-butylphenyl)-23-(9-phenylcarbazol-3-yl)-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 FRKQEZHWMIXEEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H76BN3/c1-89(2,3)57-45-58(90(4,5)6)48-62(47-57)95-80-43-56(55-40-41-79-73(42-55)64-30-16-17-39-78(64)94(79)61-28-14-13-15-29-61)44-81-86(80)93(76-51-74-69-33-20-26-53-24-18-31-65(82(53)69)67-35-22-37-71(84(67)74)87(76)95)77-52-75-70-34-21-27-54-25-19-32-66(83(54)70)68-36-23-38-72(85(68)75)88(77)96(81)63-49-59(91(7,8)9)46-60(50-63)92(10,11)12/h13-52H,1-12H3.
What are the key properties of 20,26-bis(3,5-ditert-butylphenyl)-23-(9-phenylcarbazol-3-yl)-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?
20,26-bis(3,5-ditert-butylphenyl)-23-(9-phenylcarbazol-3-yl)-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 1234.45 g/mol, XLogP of 23.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 20,26-bis(3,5-ditert-butylphenyl)-23-(9-phenylcarbazol-3-yl)-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 170670124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).