11,18-ditert-butyl-15-(4-tert-butylphenyl)-3,8-dimethyl-24-(2-methylphenyl)-2,15-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.016,21.022,26.013,27]heptacosa-1(25),9(27),10,12,16(21),17,19,22(26),23-nonaene

C51H59BN2 — CID 174014395

IUPAC11,18-ditert-butyl-15-(4-tert-butylphenyl)-3,8-dimethyl-24-(2-methylphenyl)-2,15-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.016,21.022,26.013,27]heptacosa-1(25),9(27),10,12,16(21),17,19,22(26),23-nonaene
SMILESCc1ccccc1-c1cc2c3c(c1)N1c4c(cc(C(C)(C)C)cc4C4(C)CCCCC14C)B3N(c1ccc(C(C)(C)C)cc1)c1cc(C(C)(C)C)ccc1-2
InChIInChI=1S/C51H59BN2/c1-32-17-13-14-18-38(32)33-27-40-39-24-21-35(48(5,6)7)31-43(39)54(37-22-19-34(20-23-37)47(2,3)4)52-42-30-36(49(8,9)10)29-41-46(42)53(44(28-33)45(40)52)51(12)26-16-15-25-50(41,51)11/h13-14,17-24,27-31H,15-16,25-26H2,1-12H3
InChIKeySNJKPSHLEFYJPM-UHFFFAOYSA-N
MW710.86 g/mol
LogP12.53
Rot. Bonds2

About 11,18-ditert-butyl-15-(4-tert-butylphenyl)-3,8-dimethyl-24-(2-methylphenyl)-2,15-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.016,21.022,26.013,27]heptacosa-1(25),9(27),10,12,16(21),17,19,22(26),23-nonaene

11,18-ditert-butyl-15-(4-tert-butylphenyl)-3,8-dimethyl-24-(2-methylphenyl)-2,15-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.016,21.022,26.013,27]heptacosa-1(25),9(27),10,12,16(21),17,19,22(26),23-nonaene (PubChem CID 174014395) has the molecular formula C51H59BN2 and a molecular weight of 710.86 g/mol. Its IUPAC name is 11,18-ditert-butyl-15-(4-tert-butylphenyl)-3,8-dimethyl-24-(2-methylphenyl)-2,15-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.016,21.022,26.013,27]heptacosa-1(25),9(27),10,12,16(21),17,19,22(26),23-nonaene.

Molecular Properties

Compound Name11,18-ditert-butyl-15-(4-tert-butylphenyl)-3,8-dimethyl-24-(2-methylphenyl)-2,15-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.016,21.022,26.013,27]heptacosa-1(25),9(27),10,12,16(21),17,19,22(26),23-nonaene
PubChem CID174014395
Molecular FormulaC51H59BN2
Molecular Weight710.86 g/mol
Exact Mass710.48
IUPAC Name11,18-ditert-butyl-15-(4-tert-butylphenyl)-3,8-dimethyl-24-(2-methylphenyl)-2,15-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.016,21.022,26.013,27]heptacosa-1(25),9(27),10,12,16(21),17,19,22(26),23-nonaene
SMILESCc1ccccc1-c1cc2c3c(c1)N1c4c(cc(C(C)(C)C)cc4C4(C)CCCCC14C)B3N(c1ccc(C(C)(C)C)cc1)c1cc(C(C)(C)C)ccc1-2
InChIInChI=1S/C51H59BN2/c1-32-17-13-14-18-38(32)33-27-40-39-24-21-35(48(5,6)7)31-43(39)54(37-22-19-34(20-23-37)47(2,3)4)52-42-30-36(49(8,9)10)29-41-46(42)53(44(28-33)45(40)52)51(12)26-16-15-25-50(41,51)11/h13-14,17-24,27-31H,15-16,25-26H2,1-12H3
InChIKeySNJKPSHLEFYJPM-UHFFFAOYSA-N
XLogP12.53
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.86
LogP ≤ 512.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 11,18-ditert-butyl-15-(4-tert-butylphenyl)-3,8-dimethyl-24-(2-methylphenyl)-2,15-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.016,21.022,26.013,27]heptacosa-1(25),9(27),10,12,16(21),17,19,22(26),23-nonaene with MolForge

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Related Compounds

27-tert-butyl-2-(4-tert-butylphenyl)-19,24-dimethyl-15-(2-methylphenyl)-2,18-diaza-1-boraoctacyclo[15.12.1.118,25.03,12.05,10.013,30.019,24.029,31]hentriaconta-3,5,7,9,11,13(30),14,16,25(31),26,28-undecaene
CID 174127563
11-tert-butyl-3,8-dimethyl-24-(2-methylphenyl)-19-phenyl-15-(4-phenylphenyl)-2,15-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.016,21.022,26.013,27]heptacosa-1(25),9(27),10,12,16(21),17,19,22(26),23-nonaene
CID 174123419
13,20-ditert-butyl-16-(4-tert-butylphenyl)-23,28-dimethyl-16,29-diaza-17-boraoctacyclo[15.12.1.118,22.02,7.09,30.010,15.023,28.029,31]hentriaconta-1(30),2,4,6,8,10(15),11,13,18,20,22(31)-undecaene
CID 174126084
27-tert-butyl-15,19,24-trimethyl-2-(4-phenylphenyl)-2,18-diaza-1-boraoctacyclo[15.12.1.118,25.03,12.04,9.013,30.019,24.029,31]hentriaconta-3(12),4,6,8,10,13(30),14,16,25(31),26,28-undecaene
CID 174014681
4,16-ditert-butyl-32-(4-tert-butyl-2-methylphenyl)-7,12-dimethyl-23-oxa-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.022,30.024,29.013,34]tetratriaconta-2,4,6(34),14,16,18(33),19(31),20,22(30),24,26,28-dodecaene
CID 174124853
4,25-ditert-butyl-32-(7-tert-butyldibenzofuran-3-yl)-7,12,16-trimethyl-28-oxa-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.021,29.022,27.013,34]tetratriaconta-2,4,6(34),14,16,18(33),19(31),20,22(27),23,25,29-dodecaene
CID 174124825
23-tert-butyl-26,31-dimethyl-16-phenyl-19-(4-phenylphenyl)-10-oxa-19,32-diaza-20-boranonacyclo[18.12.1.121,25.03,11.04,9.012,33.013,18.026,31.032,34]tetratriaconta-1(33),2,4,6,8,11,13(18),14,16,21,23,25(34)-dodecaene
CID 174015923
23-tert-butyl-9,9,12,12,26,31-hexamethyl-19,35-diphenyl-16-oxa-19,32-diaza-20-boradecacyclo[18.16.1.121,25.02,18.05,17.06,15.08,13.026,31.033,37.032,38]octatriaconta-1(37),2(18),3,5(17),6,8(13),14,21,23,25(38),33,35-dodecaene
CID 174124875
23-tert-butyl-7,7,10,10,26,31-hexamethyl-19,35-diphenyl-14-oxa-19,32-diaza-20-boradecacyclo[18.16.1.121,25.02,18.03,15.04,13.06,11.026,31.033,37.032,38]octatriaconta-1(37),2(18),3(15),4,6(11),12,16,21,23,25(38),33,35-dodecaene
CID 174124887
11,17-ditert-butyl-21-(4-tert-butylphenyl)-3,8-dimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaene
CID 166014305
4-tert-butyl-39-(4-tert-butyl-2-methylphenyl)-7,12-dimethyl-16,36-dioxa-13,39-diaza-1-boraundecacyclo[23.14.1.12,6.07,12.014,40.015,23.017,22.026,38.029,37.030,35.013,41]hentetraconta-2,4,6(41),14,17,19,21,23,25(40),26(38),27,29(37),30,32,34-pentadecaene
CID 174130654
4,33-ditert-butyl-39-(4-tert-butylphenyl)-7,12,16,16-tetramethyl-30-thia-13,39-diaza-1-boraundecacyclo[23.14.1.12,6.07,12.014,40.015,23.017,22.026,38.029,37.031,36.013,41]hentetraconta-2,4,6(41),14(40),15(23),17,19,21,24,26(38),27,29(37),31(36),32,34-pentadecaene
CID 174128774

Frequently Asked Questions

What is the IUPAC name of 11,18-ditert-butyl-15-(4-tert-butylphenyl)-3,8-dimethyl-24-(2-methylphenyl)-2,15-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.016,21.022,26.013,27]heptacosa-1(25),9(27),10,12,16(21),17,19,22(26),23-nonaene?
The IUPAC name of 11,18-ditert-butyl-15-(4-tert-butylphenyl)-3,8-dimethyl-24-(2-methylphenyl)-2,15-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.016,21.022,26.013,27]heptacosa-1(25),9(27),10,12,16(21),17,19,22(26),23-nonaene (CID 174014395) is 11,18-ditert-butyl-15-(4-tert-butylphenyl)-3,8-dimethyl-24-(2-methylphenyl)-2,15-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.016,21.022,26.013,27]heptacosa-1(25),9(27),10,12,16(21),17,19,22(26),23-nonaene.
What is the SMILES notation for 11,18-ditert-butyl-15-(4-tert-butylphenyl)-3,8-dimethyl-24-(2-methylphenyl)-2,15-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.016,21.022,26.013,27]heptacosa-1(25),9(27),10,12,16(21),17,19,22(26),23-nonaene?
The canonical SMILES for 11,18-ditert-butyl-15-(4-tert-butylphenyl)-3,8-dimethyl-24-(2-methylphenyl)-2,15-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.016,21.022,26.013,27]heptacosa-1(25),9(27),10,12,16(21),17,19,22(26),23-nonaene is Cc1ccccc1-c1cc2c3c(c1)N1c4c(cc(C(C)(C)C)cc4C4(C)CCCCC14C)B3N(c1ccc(C(C)(C)C)cc1)c1cc(C(C)(C)C)ccc1-2.
What is the InChIKey of 11,18-ditert-butyl-15-(4-tert-butylphenyl)-3,8-dimethyl-24-(2-methylphenyl)-2,15-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.016,21.022,26.013,27]heptacosa-1(25),9(27),10,12,16(21),17,19,22(26),23-nonaene?
The InChIKey is SNJKPSHLEFYJPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H59BN2/c1-32-17-13-14-18-38(32)33-27-40-39-24-21-35(48(5,6)7)31-43(39)54(37-22-19-34(20-23-37)47(2,3)4)52-42-30-36(49(8,9)10)29-41-46(42)53(44(28-33)45(40)52)51(12)26-16-15-25-50(41,51)11/h13-14,17-24,27-31H,15-16,25-26H2,1-12H3.
What are the key properties of 11,18-ditert-butyl-15-(4-tert-butylphenyl)-3,8-dimethyl-24-(2-methylphenyl)-2,15-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.016,21.022,26.013,27]heptacosa-1(25),9(27),10,12,16(21),17,19,22(26),23-nonaene?
11,18-ditert-butyl-15-(4-tert-butylphenyl)-3,8-dimethyl-24-(2-methylphenyl)-2,15-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.016,21.022,26.013,27]heptacosa-1(25),9(27),10,12,16(21),17,19,22(26),23-nonaene has a molecular weight of 710.86 g/mol, XLogP of 12.53, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11,18-ditert-butyl-15-(4-tert-butylphenyl)-3,8-dimethyl-24-(2-methylphenyl)-2,15-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.016,21.022,26.013,27]heptacosa-1(25),9(27),10,12,16(21),17,19,22(26),23-nonaene is sourced from PubChem (CID 174014395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).