15,21-bis(4-tert-butylphenyl)-5,25-dipyridin-2-yl-5,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene

C54H46BN5 — CID 156629714

IUPAC15,21-bis(4-tert-butylphenyl)-5,25-dipyridin-2-yl-5,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene
SMILESCC(C)(C)c1ccc(N2c3ccc(-c4ccccn4)cc3B3c4cc5c(cc4N(c4ccc(C(C)(C)C)cc4)c4cccc2c43)c2ccccc2n5-c2ccccn2)cc1
InChIInChI=1S/C54H46BN5/c1-53(2,3)36-21-25-38(26-22-36)58-46-29-20-35(44-15-9-11-30-56-44)32-42(46)55-43-34-49-41(40-14-7-8-16-45(40)60(49)51-19-10-12-31-57-51)33-50(43)59(48-18-13-17-47(58)52(48)55)39-27-23-37(24-28-39)54(4,5)6/h7-34H,1-6H3
InChIKeyLARINEQASITFOV-UHFFFAOYSA-N
MW775.81 g/mol
LogP11.92
Rot. Bonds4

About 15,21-bis(4-tert-butylphenyl)-5,25-dipyridin-2-yl-5,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene

15,21-bis(4-tert-butylphenyl)-5,25-dipyridin-2-yl-5,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene (PubChem CID 156629714) has the molecular formula C54H46BN5 and a molecular weight of 775.81 g/mol. Its IUPAC name is 15,21-bis(4-tert-butylphenyl)-5,25-dipyridin-2-yl-5,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene.

Molecular Properties

Compound Name15,21-bis(4-tert-butylphenyl)-5,25-dipyridin-2-yl-5,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene
PubChem CID156629714
Molecular FormulaC54H46BN5
Molecular Weight775.81 g/mol
Exact Mass775.38
IUPAC Name15,21-bis(4-tert-butylphenyl)-5,25-dipyridin-2-yl-5,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene
SMILESCC(C)(C)c1ccc(N2c3ccc(-c4ccccn4)cc3B3c4cc5c(cc4N(c4ccc(C(C)(C)C)cc4)c4cccc2c43)c2ccccc2n5-c2ccccn2)cc1
InChIInChI=1S/C54H46BN5/c1-53(2,3)36-21-25-38(26-22-36)58-46-29-20-35(44-15-9-11-30-56-44)32-42(46)55-43-34-49-41(40-14-7-8-16-45(40)60(49)51-19-10-12-31-57-51)33-50(43)59(48-18-13-17-47(58)52(48)55)39-27-23-37(24-28-39)54(4,5)6/h7-34H,1-6H3
InChIKeyLARINEQASITFOV-UHFFFAOYSA-N
XLogP11.92
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.81
LogP ≤ 511.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 15,21-bis(4-tert-butylphenyl)-5,25-dipyridin-2-yl-5,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene with MolForge

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Related Compounds

15,21-diphenyl-5,25-dipyridin-2-yl-5,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene
CID 156629784
15,21-diphenyl-18-propan-2-yl-25-(4-propan-2-yl-2-pyridinyl)-5-pyridin-2-yl-5,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene
CID 156629780
4-tert-butyl-8,14-bis(4-carbazol-9-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 153497436
2,5-diphenyl-10-(9-pyridin-2-ylcarbazol-2-yl)benzo[b][1,4]benzazaborinine
CID 140630593
4,18-bis(4-tert-butylphenyl)-8,14-bis[4-(4-tert-butylphenyl)phenyl]-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 167381263
4-[4,6-bis[18-tert-butyl-14-(4-tert-butylphenyl)-8-[4-(9-phenylcarbazol-3-yl)phenyl]-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-nonaen-4-yl]-1,3,5-triazin-2-yl]-18-tert-butyl-14-(4-tert-butylphenyl)-8-[4-(9-phenylcarbazol-3-yl)phenyl]-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 164840971
4-[3,5-bis[11,18-ditert-butyl-14-(4-tert-butylphenyl)-8-(4-carbazol-9-ylphenyl)-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-nonaen-4-yl]phenyl]-11,18-ditert-butyl-14-(4-tert-butylphenyl)-8-(4-carbazol-9-ylphenyl)-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 164840921
2-pyridin-2-yl-11-(9-pyridin-2-ylcarbazol-2-yl)benzo[b][1]benzazepine
CID 90089781
4,18-bis[1-(4-tert-butylphenyl)carbazol-9-yl]-8,14-bis(2-phenylphenyl)-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 177115108
20-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]-17-pyridin-2-yl-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14(19),15,17,21,23-dodecaene
CID 163456260
11,39-ditert-butyl-15,35-bis(4-tert-butylphenyl)-21,25,29-triphenyl-15,21,25,29,35-pentaza-1,8-diboraundecacyclo[28.11.1.18,16.02,28.04,26.05,24.07,22.09,14.034,42.036,41.020,43]tritetraconta-2,4(26),5(24),6,9(14),10,12,16(43),17,19,22,27,30,32,34(42),36(41),37,39-octadecaene
CID 161393837
4,18-ditert-butyl-8-(4-tert-butylphenyl)-14-(4-triphenylen-2-ylphenyl)-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 171740710

Frequently Asked Questions

What is the IUPAC name of 15,21-bis(4-tert-butylphenyl)-5,25-dipyridin-2-yl-5,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene?
The IUPAC name of 15,21-bis(4-tert-butylphenyl)-5,25-dipyridin-2-yl-5,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene (CID 156629714) is 15,21-bis(4-tert-butylphenyl)-5,25-dipyridin-2-yl-5,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene.
What is the SMILES notation for 15,21-bis(4-tert-butylphenyl)-5,25-dipyridin-2-yl-5,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene?
The canonical SMILES for 15,21-bis(4-tert-butylphenyl)-5,25-dipyridin-2-yl-5,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene is CC(C)(C)c1ccc(N2c3ccc(-c4ccccn4)cc3B3c4cc5c(cc4N(c4ccc(C(C)(C)C)cc4)c4cccc2c43)c2ccccc2n5-c2ccccn2)cc1.
What is the InChIKey of 15,21-bis(4-tert-butylphenyl)-5,25-dipyridin-2-yl-5,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene?
The InChIKey is LARINEQASITFOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H46BN5/c1-53(2,3)36-21-25-38(26-22-36)58-46-29-20-35(44-15-9-11-30-56-44)32-42(46)55-43-34-49-41(40-14-7-8-16-45(40)60(49)51-19-10-12-31-57-51)33-50(43)59(48-18-13-17-47(58)52(48)55)39-27-23-37(24-28-39)54(4,5)6/h7-34H,1-6H3.
What are the key properties of 15,21-bis(4-tert-butylphenyl)-5,25-dipyridin-2-yl-5,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene?
15,21-bis(4-tert-butylphenyl)-5,25-dipyridin-2-yl-5,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene has a molecular weight of 775.81 g/mol, XLogP of 11.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 15,21-bis(4-tert-butylphenyl)-5,25-dipyridin-2-yl-5,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene is sourced from PubChem (CID 156629714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).