5,27-ditert-butyl-20-(2-tert-butylphenyl)-9-(4-tert-butylphenyl)-12-cyclohexa-1,3-dien-1-yl-9,12,20-triaza-10-boranonacyclo[23.6.2.12,10.03,8.011,19.013,18.022,32.029,33.021,34]tetratriaconta-1(32),2(34),3(8),4,6,11(19),13,15,17,21,23,25(33),26,28,30-pentadecaene

C64H64BN3 — CID 174109157

IUPAC5,27-ditert-butyl-20-(2-tert-butylphenyl)-9-(4-tert-butylphenyl)-12-cyclohexa-1,3-dien-1-yl-9,12,20-triaza-10-boranonacyclo[23.6.2.12,10.03,8.011,19.013,18.022,32.029,33.021,34]tetratriaconta-1(32),2(34),3(8),4,6,11(19),13,15,17,21,23,25(33),26,28,30-pentadecaene
SMILESCC(C)(C)c1ccc(N2B3c4c(c5ccc6cc(C(C)(C)C)cc7ccc(c4N(c4ccccc4C(C)(C)C)c4c3n(C3=CC=CCC3)c3ccccc43)c5c67)-c3cc(C(C)(C)C)ccc32)cc1
InChIInChI=1S/C64H64BN3/c1-61(2,3)41-28-31-45(32-29-41)68-52-35-30-42(62(4,5)6)38-49(52)56-47-33-26-39-36-43(63(7,8)9)37-40-27-34-48(55(47)54(39)40)58-57(56)65(68)60-59(67(58)53-25-19-17-23-50(53)64(10,11)12)46-22-16-18-24-51(46)66(60)44-20-14-13-15-21-44/h13-14,16-20,22-38H,15,21H2,1-12H3
InChIKeyXRAXEANYSPNECU-UHFFFAOYSA-N
MW886.05 g/mol
LogP16.63
Rot. Bonds3

About 5,27-ditert-butyl-20-(2-tert-butylphenyl)-9-(4-tert-butylphenyl)-12-cyclohexa-1,3-dien-1-yl-9,12,20-triaza-10-boranonacyclo[23.6.2.12,10.03,8.011,19.013,18.022,32.029,33.021,34]tetratriaconta-1(32),2(34),3(8),4,6,11(19),13,15,17,21,23,25(33),26,28,30-pentadecaene

5,27-ditert-butyl-20-(2-tert-butylphenyl)-9-(4-tert-butylphenyl)-12-cyclohexa-1,3-dien-1-yl-9,12,20-triaza-10-boranonacyclo[23.6.2.12,10.03,8.011,19.013,18.022,32.029,33.021,34]tetratriaconta-1(32),2(34),3(8),4,6,11(19),13,15,17,21,23,25(33),26,28,30-pentadecaene (PubChem CID 174109157) has the molecular formula C64H64BN3 and a molecular weight of 886.05 g/mol. Its IUPAC name is 5,27-ditert-butyl-20-(2-tert-butylphenyl)-9-(4-tert-butylphenyl)-12-cyclohexa-1,3-dien-1-yl-9,12,20-triaza-10-boranonacyclo[23.6.2.12,10.03,8.011,19.013,18.022,32.029,33.021,34]tetratriaconta-1(32),2(34),3(8),4,6,11(19),13,15,17,21,23,25(33),26,28,30-pentadecaene.

Molecular Properties

Compound Name5,27-ditert-butyl-20-(2-tert-butylphenyl)-9-(4-tert-butylphenyl)-12-cyclohexa-1,3-dien-1-yl-9,12,20-triaza-10-boranonacyclo[23.6.2.12,10.03,8.011,19.013,18.022,32.029,33.021,34]tetratriaconta-1(32),2(34),3(8),4,6,11(19),13,15,17,21,23,25(33),26,28,30-pentadecaene
PubChem CID174109157
Molecular FormulaC64H64BN3
Molecular Weight886.05 g/mol
Exact Mass885.52
IUPAC Name5,27-ditert-butyl-20-(2-tert-butylphenyl)-9-(4-tert-butylphenyl)-12-cyclohexa-1,3-dien-1-yl-9,12,20-triaza-10-boranonacyclo[23.6.2.12,10.03,8.011,19.013,18.022,32.029,33.021,34]tetratriaconta-1(32),2(34),3(8),4,6,11(19),13,15,17,21,23,25(33),26,28,30-pentadecaene
SMILESCC(C)(C)c1ccc(N2B3c4c(c5ccc6cc(C(C)(C)C)cc7ccc(c4N(c4ccccc4C(C)(C)C)c4c3n(C3=CC=CCC3)c3ccccc43)c5c67)-c3cc(C(C)(C)C)ccc32)cc1
InChIInChI=1S/C64H64BN3/c1-61(2,3)41-28-31-45(32-29-41)68-52-35-30-42(62(4,5)6)38-49(52)56-47-33-26-39-36-43(63(7,8)9)37-40-27-34-48(55(47)54(39)40)58-57(56)65(68)60-59(67(58)53-25-19-17-23-50(53)64(10,11)12)46-22-16-18-24-51(46)66(60)44-20-14-13-15-21-44/h13-14,16-20,22-38H,15,21H2,1-12H3
InChIKeyXRAXEANYSPNECU-UHFFFAOYSA-N
XLogP16.63
TPSA11.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500886.05
LogP ≤ 516.63
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_3', 'substructure': 'N/A'}

Analyze 5,27-ditert-butyl-20-(2-tert-butylphenyl)-9-(4-tert-butylphenyl)-12-cyclohexa-1,3-dien-1-yl-9,12,20-triaza-10-boranonacyclo[23.6.2.12,10.03,8.011,19.013,18.022,32.029,33.021,34]tetratriaconta-1(32),2(34),3(8),4,6,11(19),13,15,17,21,23,25(33),26,28,30-pentadecaene with MolForge

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Related Compounds

5,27-ditert-butyl-20-(2-tert-butylphenyl)-9-(4-tert-butylphenyl)-18-phenyl-9,18,20-triaza-10-boranonacyclo[23.6.2.12,10.03,8.011,19.012,17.022,32.029,33.021,34]tetratriaconta-1(32),2(34),3(8),4,6,11(19),12,14,16,21,23,25(33),26,28,30-pentadecaene
CID 174109161
5,27-ditert-butyl-20-(2-tert-butylphenyl)-9-(4-tert-butylphenyl)-12-thia-9,20-diaza-10-boranonacyclo[23.6.2.12,10.03,8.011,19.013,18.022,32.029,33.021,34]tetratriaconta-1(32),2(34),3(8),4,6,11(19),13,15,17,21,23,25(33),26,28,30-pentadecaene
CID 174109153
31-tert-butyl-9,24-diphenyl-14-oxa-9,24-diaza-10-boradecacyclo[27.6.2.12,10.03,8.011,23.013,21.015,20.026,36.033,37.025,38]octatriaconta-1(36),2(38),3,5,7,11,13(21),15,17,19,22,25,27,29(37),30,32,34-heptadecaene
CID 174109083
19,27,32,41-tetratert-butyl-6-cyclohexa-1,3-dien-1-yl-3,6,23-triaza-22-boratetradecacyclo[37.6.2.12,22.13,17.123,30.04,16.05,13.07,12.024,29.036,46.043,47.021,50.034,48.035,49]pentaconta-1,4(16),5(13),8,10,14,17(50),18,20,24(29),25,27,30(48),31,33,35(49),36(46),37,39,41,43(47),44-docosaene
CID 174109054
7,12,29-tritert-butyl-16-(4-tert-butylphenyl)-3,16,21-triaza-15-boradecacyclo[25.6.2.12,15.13,10.04,9.017,22.024,34.031,35.014,37.023,36]heptatriaconta-1,4(9),5,7,10(37),11,13,17(22),18,20,23(36),24(34),25,27,29,31(35),32-heptadecaene
CID 174109121
36-tert-butyl-10,24-dioxa-3,17-diaza-16-boradodecacyclo[32.6.2.12,16.13,11.117,25.04,9.018,23.031,41.038,42.015,45.029,43.030,44]pentatetraconta-1,4,6,8,11,13,15(45),18,20,22,25,27,29(43),30(44),31(41),32,34,36,38(42),39-icosaene
CID 174109096
23,28,37-tritert-butyl-11-phenyl-3,11,19-triaza-18-boratridecacyclo[33.6.2.12,18.13,13.119,26.04,12.05,10.020,25.032,42.039,43.017,46.030,44.031,45]hexatetraconta-1,4(12),5,7,9,13,15,17(46),20(25),21,23,26(44),27,29,31(45),32(42),33,35,37,39(43),40-henicosaene
CID 174109102
16-(4-tert-butylphenyl)-31-(4-tert-butyl-2-phenylphenyl)-28-thia-16,31-diaza-17-boraoctacyclo[15.14.1.03,8.09,32.010,15.018,30.021,29.022,27]dotriaconta-1,3,5,7,9(32),10,12,14,18(30),19,21(29),22,24,26-tetradecaene
CID 174126153
8-(2-tert-butylnaphthalen-1-yl)-20-(4-tert-butylphenyl)-8,20-diaza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14,16,18-nonaene
CID 171728773
7,12,29-tritert-butyl-16-thia-3-aza-15-boradecacyclo[25.6.2.12,15.13,10.04,9.017,22.024,34.031,35.014,37.023,36]heptatriaconta-1,4(9),5,7,10(37),11,13,17,19,21,23(36),24(34),25,27,29,31(35),32-heptadecaene
CID 174109118
5,14,25,27,33-pentatert-butyl-21-(4-tert-butylphenyl)-10-phenyl-23-oxa-1,10,21-triaza-20-boradecacyclo[17.16.1.120,31.02,7.08,36.09,17.011,16.022,30.024,29.035,37]heptatriaconta-2(7),3,5,8(36),9(17),11(16),12,14,18,22(30),24(29),25,27,31(37),32,34-hexadecaene
CID 176721787
19,35-ditert-butyl-39-(4-tert-butylphenyl)-5,24-dioxa-15,39-diaza-1-boraundecacyclo[20.17.2.02,14.04,12.06,11.015,41.016,21.023,31.025,30.032,40.033,38]hentetraconta-2,4(12),6,8,10,13,16(21),17,19,22(41),23(31),25,27,29,32(40),33(38),34,36-octadecaene
CID 174119390

Frequently Asked Questions

What is the IUPAC name of 5,27-ditert-butyl-20-(2-tert-butylphenyl)-9-(4-tert-butylphenyl)-12-cyclohexa-1,3-dien-1-yl-9,12,20-triaza-10-boranonacyclo[23.6.2.12,10.03,8.011,19.013,18.022,32.029,33.021,34]tetratriaconta-1(32),2(34),3(8),4,6,11(19),13,15,17,21,23,25(33),26,28,30-pentadecaene?
The IUPAC name of 5,27-ditert-butyl-20-(2-tert-butylphenyl)-9-(4-tert-butylphenyl)-12-cyclohexa-1,3-dien-1-yl-9,12,20-triaza-10-boranonacyclo[23.6.2.12,10.03,8.011,19.013,18.022,32.029,33.021,34]tetratriaconta-1(32),2(34),3(8),4,6,11(19),13,15,17,21,23,25(33),26,28,30-pentadecaene (CID 174109157) is 5,27-ditert-butyl-20-(2-tert-butylphenyl)-9-(4-tert-butylphenyl)-12-cyclohexa-1,3-dien-1-yl-9,12,20-triaza-10-boranonacyclo[23.6.2.12,10.03,8.011,19.013,18.022,32.029,33.021,34]tetratriaconta-1(32),2(34),3(8),4,6,11(19),13,15,17,21,23,25(33),26,28,30-pentadecaene.
What is the SMILES notation for 5,27-ditert-butyl-20-(2-tert-butylphenyl)-9-(4-tert-butylphenyl)-12-cyclohexa-1,3-dien-1-yl-9,12,20-triaza-10-boranonacyclo[23.6.2.12,10.03,8.011,19.013,18.022,32.029,33.021,34]tetratriaconta-1(32),2(34),3(8),4,6,11(19),13,15,17,21,23,25(33),26,28,30-pentadecaene?
The canonical SMILES for 5,27-ditert-butyl-20-(2-tert-butylphenyl)-9-(4-tert-butylphenyl)-12-cyclohexa-1,3-dien-1-yl-9,12,20-triaza-10-boranonacyclo[23.6.2.12,10.03,8.011,19.013,18.022,32.029,33.021,34]tetratriaconta-1(32),2(34),3(8),4,6,11(19),13,15,17,21,23,25(33),26,28,30-pentadecaene is CC(C)(C)c1ccc(N2B3c4c(c5ccc6cc(C(C)(C)C)cc7ccc(c4N(c4ccccc4C(C)(C)C)c4c3n(C3=CC=CCC3)c3ccccc43)c5c67)-c3cc(C(C)(C)C)ccc32)cc1.
What is the InChIKey of 5,27-ditert-butyl-20-(2-tert-butylphenyl)-9-(4-tert-butylphenyl)-12-cyclohexa-1,3-dien-1-yl-9,12,20-triaza-10-boranonacyclo[23.6.2.12,10.03,8.011,19.013,18.022,32.029,33.021,34]tetratriaconta-1(32),2(34),3(8),4,6,11(19),13,15,17,21,23,25(33),26,28,30-pentadecaene?
The InChIKey is XRAXEANYSPNECU-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H64BN3/c1-61(2,3)41-28-31-45(32-29-41)68-52-35-30-42(62(4,5)6)38-49(52)56-47-33-26-39-36-43(63(7,8)9)37-40-27-34-48(55(47)54(39)40)58-57(56)65(68)60-59(67(58)53-25-19-17-23-50(53)64(10,11)12)46-22-16-18-24-51(46)66(60)44-20-14-13-15-21-44/h13-14,16-20,22-38H,15,21H2,1-12H3.
What are the key properties of 5,27-ditert-butyl-20-(2-tert-butylphenyl)-9-(4-tert-butylphenyl)-12-cyclohexa-1,3-dien-1-yl-9,12,20-triaza-10-boranonacyclo[23.6.2.12,10.03,8.011,19.013,18.022,32.029,33.021,34]tetratriaconta-1(32),2(34),3(8),4,6,11(19),13,15,17,21,23,25(33),26,28,30-pentadecaene?
5,27-ditert-butyl-20-(2-tert-butylphenyl)-9-(4-tert-butylphenyl)-12-cyclohexa-1,3-dien-1-yl-9,12,20-triaza-10-boranonacyclo[23.6.2.12,10.03,8.011,19.013,18.022,32.029,33.021,34]tetratriaconta-1(32),2(34),3(8),4,6,11(19),13,15,17,21,23,25(33),26,28,30-pentadecaene has a molecular weight of 886.05 g/mol, XLogP of 16.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,27-ditert-butyl-20-(2-tert-butylphenyl)-9-(4-tert-butylphenyl)-12-cyclohexa-1,3-dien-1-yl-9,12,20-triaza-10-boranonacyclo[23.6.2.12,10.03,8.011,19.013,18.022,32.029,33.021,34]tetratriaconta-1(32),2(34),3(8),4,6,11(19),13,15,17,21,23,25(33),26,28,30-pentadecaene is sourced from PubChem (CID 174109157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).