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

C105H86BN5 — CID 169073105

IUPAC21-[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
SMILESCC(C)(C)c1cc(-c2nc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)nc(-c3cc4c5c(c3)N(c3cc(-c6ccccc6)cc(-c6ccccc6)c3)c3cc6ccc7cccc8ccc(c3B5c3c(cc5ccc9cccc%10ccc3c5c9%10)N4c3cc(-c4ccccc4)cc(-c4ccccc4)c3)c6c78)n2)cc(C(C)(C)C)c1
InChIInChI=1S/C105H86BN5/c1-102(2,3)80-49-77(50-81(61-80)103(4,5)6)99-107-100(78-51-82(104(7,8)9)62-83(52-78)105(10,11)12)109-101(108-99)79-59-90-98-91(60-79)111(85-55-75(65-31-21-15-22-32-65)48-76(56-85)66-33-23-16-24-34-66)89-58-72-42-40-68-36-26-38-70-44-46-87(95(72)93(68)70)97(89)106(98)96-86-45-43-69-37-25-35-67-39-41-71(94(86)92(67)69)57-88(96)110(90)84-53-73(63-27-17-13-18-28-63)47-74(54-84)64-29-19-14-20-30-64/h13-62H,1-12H3
InChIKeyLFEDPSFROKMCHW-UHFFFAOYSA-N
MW1428.69 g/mol
LogP26.61
Rot. Bonds9

About 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

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 (PubChem CID 169073105) has the molecular formula C105H86BN5 and a molecular weight of 1428.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name21-[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
PubChem CID169073105
Molecular FormulaC105H86BN5
Molecular Weight1428.69 g/mol
Exact Mass1427.70
IUPAC Name21-[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
SMILESCC(C)(C)c1cc(-c2nc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)nc(-c3cc4c5c(c3)N(c3cc(-c6ccccc6)cc(-c6ccccc6)c3)c3cc6ccc7cccc8ccc(c3B5c3c(cc5ccc9cccc%10ccc3c5c9%10)N4c3cc(-c4ccccc4)cc(-c4ccccc4)c3)c6c78)n2)cc(C(C)(C)C)c1
InChIInChI=1S/C105H86BN5/c1-102(2,3)80-49-77(50-81(61-80)103(4,5)6)99-107-100(78-51-82(104(7,8)9)62-83(52-78)105(10,11)12)109-101(108-99)79-59-90-98-91(60-79)111(85-55-75(65-31-21-15-22-32-65)48-76(56-85)66-33-23-16-24-34-66)89-58-72-42-40-68-36-26-38-70-44-46-87(95(72)93(68)70)97(89)106(98)96-86-45-43-69-37-25-35-67-39-41-71(94(86)92(67)69)57-88(96)110(90)84-53-73(63-27-17-13-18-28-63)47-74(54-84)64-29-19-14-20-30-64/h13-62H,1-12H3
InChIKeyLFEDPSFROKMCHW-UHFFFAOYSA-N
XLogP26.61
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms111
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001428.69
LogP ≤ 526.61
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 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 with MolForge

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Related Compounds

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
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
15-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-12,18-bis(3,5-diphenylphenyl)-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 169072989
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
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
11-[4,6-bis(3,5-ditert-butylphenyl)pyrimidin-2-yl]-8,14-bis(3,5-diphenylphenyl)-5,17-diphenyl-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 164941632
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
11-[2,6-bis(3,5-ditert-butylphenyl)pyrimidin-4-yl]-5,17-ditert-butyl-8,14-bis(3,5-diphenylphenyl)-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 164941536
19-[2-(3-tert-butyl-5-phenylphenyl)-6-(3,5-ditert-butylphenyl)pyrimidin-4-yl]-16,22-bis(3,5-ditert-butylphenyl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.07,12.017,37.023,36.025,34.026,31]heptatriaconta-2,4(13),5,7,9,11,14,17,19,21(37),23,25(34),26,28,30,32,35-heptadecaene
CID 169072744
19-[4,6-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]-16,22-bis(4-tert-butylphenyl)-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 169073183
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1cc(-c2nc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)nc(-c3cc4c5c(c3)N(c3cc(-c6ccccc6)cc(-c6ccccc6)c3)c3cc6ccc7cccc8ccc(c3B5c3c(cc5ccc9cccc%10ccc3c5c9%10)N4c3cc(-c4ccccc4)cc(-c4ccccc4)c3)c6c78)n2)cc(C(C)(C)C)c1.
What is the InChIKey of 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?
The InChIKey is LFEDPSFROKMCHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C105H86BN5/c1-102(2,3)80-49-77(50-81(61-80)103(4,5)6)99-107-100(78-51-82(104(7,8)9)62-83(52-78)105(10,11)12)109-101(108-99)79-59-90-98-91(60-79)111(85-55-75(65-31-21-15-22-32-65)48-76(56-85)66-33-23-16-24-34-66)89-58-72-42-40-68-36-26-38-70-44-46-87(95(72)93(68)70)97(89)106(98)96-86-45-43-69-37-25-35-67-39-41-71(94(86)92(67)69)57-88(96)110(90)84-53-73(63-27-17-13-18-28-63)47-74(54-84)64-29-19-14-20-30-64/h13-62H,1-12H3.
What are the key properties of 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?
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 has a molecular weight of 1428.69 g/mol, XLogP of 26.61, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169073105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).