18,24-bis(3,5-ditert-butylphenyl)-21-(4,6-diphenyl-1,3,5-triazin-2-yl)-18,24-diaza-3-boraundecacyclo[28.6.2.25,8.13,19.02,25.04,17.06,15.07,12.027,37.034,38.023,39]hentetraconta-1(37),2(25),4(17),5,7(12),8,10,13,15,19,21,23(39),26,28,30(38),31,33,35,40-nonadecaene

C81H70BN5 — CID 169072888

IUPAC18,24-bis(3,5-ditert-butylphenyl)-21-(4,6-diphenyl-1,3,5-triazin-2-yl)-18,24-diaza-3-boraundecacyclo[28.6.2.25,8.13,19.02,25.04,17.06,15.07,12.027,37.034,38.023,39]hentetraconta-1(37),2(25),4(17),5,7(12),8,10,13,15,19,21,23(39),26,28,30(38),31,33,35,40-nonadecaene
SMILESCC(C)(C)c1cc(N2c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc4c3B(c3c2cc2ccc5cccc6ccc3c2c56)c2c(cc3ccc5cccc6ccc2c3c56)N4c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C81H70BN5/c1-78(2,3)56-41-57(79(4,5)6)44-60(43-56)86-64-37-53-31-29-47-25-19-27-49-33-35-62(70(53)68(47)49)72(64)82-73-63-36-34-50-28-20-26-48-30-32-54(71(63)69(48)50)38-65(73)87(61-45-58(80(7,8)9)42-59(46-61)81(10,11)12)67-40-55(39-66(86)74(67)82)77-84-75(51-21-15-13-16-22-51)83-76(85-77)52-23-17-14-18-24-52/h13-46H,1-12H3
InChIKeyVXOOPOLSFXAGIY-UHFFFAOYSA-N
MW1124.30 g/mol
LogP19.94
Rot. Bonds5

About 18,24-bis(3,5-ditert-butylphenyl)-21-(4,6-diphenyl-1,3,5-triazin-2-yl)-18,24-diaza-3-boraundecacyclo[28.6.2.25,8.13,19.02,25.04,17.06,15.07,12.027,37.034,38.023,39]hentetraconta-1(37),2(25),4(17),5,7(12),8,10,13,15,19,21,23(39),26,28,30(38),31,33,35,40-nonadecaene

18,24-bis(3,5-ditert-butylphenyl)-21-(4,6-diphenyl-1,3,5-triazin-2-yl)-18,24-diaza-3-boraundecacyclo[28.6.2.25,8.13,19.02,25.04,17.06,15.07,12.027,37.034,38.023,39]hentetraconta-1(37),2(25),4(17),5,7(12),8,10,13,15,19,21,23(39),26,28,30(38),31,33,35,40-nonadecaene (PubChem CID 169072888) has the molecular formula C81H70BN5 and a molecular weight of 1124.30 g/mol. Its IUPAC name is 18,24-bis(3,5-ditert-butylphenyl)-21-(4,6-diphenyl-1,3,5-triazin-2-yl)-18,24-diaza-3-boraundecacyclo[28.6.2.25,8.13,19.02,25.04,17.06,15.07,12.027,37.034,38.023,39]hentetraconta-1(37),2(25),4(17),5,7(12),8,10,13,15,19,21,23(39),26,28,30(38),31,33,35,40-nonadecaene.

Molecular Properties

Compound Name18,24-bis(3,5-ditert-butylphenyl)-21-(4,6-diphenyl-1,3,5-triazin-2-yl)-18,24-diaza-3-boraundecacyclo[28.6.2.25,8.13,19.02,25.04,17.06,15.07,12.027,37.034,38.023,39]hentetraconta-1(37),2(25),4(17),5,7(12),8,10,13,15,19,21,23(39),26,28,30(38),31,33,35,40-nonadecaene
PubChem CID169072888
Molecular FormulaC81H70BN5
Molecular Weight1124.30 g/mol
Exact Mass1123.57
IUPAC Name18,24-bis(3,5-ditert-butylphenyl)-21-(4,6-diphenyl-1,3,5-triazin-2-yl)-18,24-diaza-3-boraundecacyclo[28.6.2.25,8.13,19.02,25.04,17.06,15.07,12.027,37.034,38.023,39]hentetraconta-1(37),2(25),4(17),5,7(12),8,10,13,15,19,21,23(39),26,28,30(38),31,33,35,40-nonadecaene
SMILESCC(C)(C)c1cc(N2c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc4c3B(c3c2cc2ccc5cccc6ccc3c2c56)c2c(cc3ccc5cccc6ccc2c3c56)N4c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C81H70BN5/c1-78(2,3)56-41-57(79(4,5)6)44-60(43-56)86-64-37-53-31-29-47-25-19-27-49-33-35-62(70(53)68(47)49)72(64)82-73-63-36-34-50-28-20-26-48-30-32-54(71(63)69(48)50)38-65(73)87(61-45-58(80(7,8)9)42-59(46-61)81(10,11)12)67-40-55(39-66(86)74(67)82)77-84-75(51-21-15-13-16-22-51)83-76(85-77)52-23-17-14-18-24-52/h13-46H,1-12H3
InChIKeyVXOOPOLSFXAGIY-UHFFFAOYSA-N
XLogP19.94
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001124.30
LogP ≤ 519.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 18,24-bis(3,5-ditert-butylphenyl)-21-(4,6-diphenyl-1,3,5-triazin-2-yl)-18,24-diaza-3-boraundecacyclo[28.6.2.25,8.13,19.02,25.04,17.06,15.07,12.027,37.034,38.023,39]hentetraconta-1(37),2(25),4(17),5,7(12),8,10,13,15,19,21,23(39),26,28,30(38),31,33,35,40-nonadecaene with MolForge

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Related Compounds

21-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-18,24-bis(3,5-diphenylphenyl)-18,24-diaza-3-boraundecacyclo[28.6.2.25,8.13,19.02,25.04,17.06,15.07,12.027,37.034,38.023,39]hentetraconta-1(37),2(25),4(17),5,7(12),8,10,13,15,19,21,23(39),26,28,30(38),31,33,35,40-nonadecaene
CID 169073105
18,24-bis(3,5-ditert-butylphenyl)-21-(4-phenylphenyl)-18,24-diaza-3-boraundecacyclo[28.6.2.25,8.13,19.02,25.04,17.06,15.07,12.027,37.034,38.023,39]hentetraconta-1(37),2(25),4(17),5,7(12),8,10,13,15,19,21,23(39),26,28,30(38),31,33,35,40-nonadecaene
CID 170670160
18,24-bis(4-tert-butylphenyl)-21-(2,6-diphenyl-4-pyridinyl)-18,24-diaza-3-boraundecacyclo[28.6.2.25,8.13,19.02,25.04,17.06,15.07,12.027,37.034,38.023,39]hentetraconta-1(37),2(25),4(17),5,7(12),8,10,13,15,19,21,23(39),26,28,30(38),31,33,35,40-nonadecaene
CID 169072810
12,18-bis(3,5-ditert-butylphenyl)-15-(4,6-diphenyl-1,3,5-triazin-2-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 155588418
16,22-bis(3,5-ditert-butylphenyl)-19-(4,6-diphenyl-1,3,5-triazin-2-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.05,10.017,37.023,36.025,34.028,33]heptatriaconta-2,4(13),5,7,9,11,14,17,19,21(37),23,25(34),26,28,30,32,35-heptadecaene
CID 169072732
16,22-bis(3,5-ditert-butylphenyl)-19-(4,6-diphenyl-1,3,5-triazin-2-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.05,14.06,11.017,37.023,36.024,33.027,32]heptatriaconta-2(15),3,5(14),6,8,10,12,17,19,21(37),23(36),24(33),25,27,29,31,34-heptadecaene
CID 169072869
12,18-bis(3,5-ditert-butylphenyl)-15-(3-phenylphenyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene
CID 170670051
19-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-16,22-bis(3,5-ditert-butylphenyl)-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 169073039
20,26-bis(3,5-ditert-butylphenyl)-23-(1,3,5-triazin-2-yl)-20,26-diaza-1-boratridecacyclo[23.19.1.13,7.18,12.129,39.130,34.02,19.021,45.027,44.016,48.017,49.038,47.043,46]nonatetraconta-2(19),3(49),4,6,8,10,12(48),13,15,17,21,23,25(45),27(44),28,30,32,34(47),35,37,39,41,43(46)-tricosaene
CID 169072666
12,18-bis(3,5-ditert-butylphenyl)-15-(2,6-diphenylpyrimidin-4-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 155588450
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

Frequently Asked Questions

What is the IUPAC name of 18,24-bis(3,5-ditert-butylphenyl)-21-(4,6-diphenyl-1,3,5-triazin-2-yl)-18,24-diaza-3-boraundecacyclo[28.6.2.25,8.13,19.02,25.04,17.06,15.07,12.027,37.034,38.023,39]hentetraconta-1(37),2(25),4(17),5,7(12),8,10,13,15,19,21,23(39),26,28,30(38),31,33,35,40-nonadecaene?
The IUPAC name of 18,24-bis(3,5-ditert-butylphenyl)-21-(4,6-diphenyl-1,3,5-triazin-2-yl)-18,24-diaza-3-boraundecacyclo[28.6.2.25,8.13,19.02,25.04,17.06,15.07,12.027,37.034,38.023,39]hentetraconta-1(37),2(25),4(17),5,7(12),8,10,13,15,19,21,23(39),26,28,30(38),31,33,35,40-nonadecaene (CID 169072888) is 18,24-bis(3,5-ditert-butylphenyl)-21-(4,6-diphenyl-1,3,5-triazin-2-yl)-18,24-diaza-3-boraundecacyclo[28.6.2.25,8.13,19.02,25.04,17.06,15.07,12.027,37.034,38.023,39]hentetraconta-1(37),2(25),4(17),5,7(12),8,10,13,15,19,21,23(39),26,28,30(38),31,33,35,40-nonadecaene.
What is the SMILES notation for 18,24-bis(3,5-ditert-butylphenyl)-21-(4,6-diphenyl-1,3,5-triazin-2-yl)-18,24-diaza-3-boraundecacyclo[28.6.2.25,8.13,19.02,25.04,17.06,15.07,12.027,37.034,38.023,39]hentetraconta-1(37),2(25),4(17),5,7(12),8,10,13,15,19,21,23(39),26,28,30(38),31,33,35,40-nonadecaene?
The canonical SMILES for 18,24-bis(3,5-ditert-butylphenyl)-21-(4,6-diphenyl-1,3,5-triazin-2-yl)-18,24-diaza-3-boraundecacyclo[28.6.2.25,8.13,19.02,25.04,17.06,15.07,12.027,37.034,38.023,39]hentetraconta-1(37),2(25),4(17),5,7(12),8,10,13,15,19,21,23(39),26,28,30(38),31,33,35,40-nonadecaene is CC(C)(C)c1cc(N2c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc4c3B(c3c2cc2ccc5cccc6ccc3c2c56)c2c(cc3ccc5cccc6ccc2c3c56)N4c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(C(C)(C)C)c1.
What is the InChIKey of 18,24-bis(3,5-ditert-butylphenyl)-21-(4,6-diphenyl-1,3,5-triazin-2-yl)-18,24-diaza-3-boraundecacyclo[28.6.2.25,8.13,19.02,25.04,17.06,15.07,12.027,37.034,38.023,39]hentetraconta-1(37),2(25),4(17),5,7(12),8,10,13,15,19,21,23(39),26,28,30(38),31,33,35,40-nonadecaene?
The InChIKey is VXOOPOLSFXAGIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H70BN5/c1-78(2,3)56-41-57(79(4,5)6)44-60(43-56)86-64-37-53-31-29-47-25-19-27-49-33-35-62(70(53)68(47)49)72(64)82-73-63-36-34-50-28-20-26-48-30-32-54(71(63)69(48)50)38-65(73)87(61-45-58(80(7,8)9)42-59(46-61)81(10,11)12)67-40-55(39-66(86)74(67)82)77-84-75(51-21-15-13-16-22-51)83-76(85-77)52-23-17-14-18-24-52/h13-46H,1-12H3.
What are the key properties of 18,24-bis(3,5-ditert-butylphenyl)-21-(4,6-diphenyl-1,3,5-triazin-2-yl)-18,24-diaza-3-boraundecacyclo[28.6.2.25,8.13,19.02,25.04,17.06,15.07,12.027,37.034,38.023,39]hentetraconta-1(37),2(25),4(17),5,7(12),8,10,13,15,19,21,23(39),26,28,30(38),31,33,35,40-nonadecaene?
18,24-bis(3,5-ditert-butylphenyl)-21-(4,6-diphenyl-1,3,5-triazin-2-yl)-18,24-diaza-3-boraundecacyclo[28.6.2.25,8.13,19.02,25.04,17.06,15.07,12.027,37.034,38.023,39]hentetraconta-1(37),2(25),4(17),5,7(12),8,10,13,15,19,21,23(39),26,28,30(38),31,33,35,40-nonadecaene has a molecular weight of 1124.30 g/mol, XLogP of 19.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 18,24-bis(3,5-ditert-butylphenyl)-21-(4,6-diphenyl-1,3,5-triazin-2-yl)-18,24-diaza-3-boraundecacyclo[28.6.2.25,8.13,19.02,25.04,17.06,15.07,12.027,37.034,38.023,39]hentetraconta-1(37),2(25),4(17),5,7(12),8,10,13,15,19,21,23(39),26,28,30(38),31,33,35,40-nonadecaene is sourced from PubChem (CID 169072888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).