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

C55H51BN2 — CID 174123419

IUPAC11-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
SMILESCc1ccccc1-c1cc2c3c(c1)N1c4c(cc(C(C)(C)C)cc4C4(C)CCCCC14C)B3N(c1ccc(-c3ccccc3)cc1)c1ccc(-c3ccccc3)cc1-2
InChIInChI=1S/C55H51BN2/c1-36-17-13-14-22-44(36)41-32-46-45-31-40(38-20-11-8-12-21-38)25-28-49(45)58(43-26-23-39(24-27-43)37-18-9-7-10-19-37)56-48-35-42(53(2,3)4)34-47-52(48)57(50(33-41)51(46)56)55(6)30-16-15-29-54(47,55)5/h7-14,17-28,31-35H,15-16,29-30H2,1-6H3
InChIKeyXRIGNJXABORJPB-UHFFFAOYSA-N
MW750.84 g/mol
LogP13.27
Rot. Bonds4

About 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

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 (PubChem CID 174123419) has the molecular formula C55H51BN2 and a molecular weight of 750.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name11-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
PubChem CID174123419
Molecular FormulaC55H51BN2
Molecular Weight750.84 g/mol
Exact Mass750.41
IUPAC Name11-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
SMILESCc1ccccc1-c1cc2c3c(c1)N1c4c(cc(C(C)(C)C)cc4C4(C)CCCCC14C)B3N(c1ccc(-c3ccccc3)cc1)c1ccc(-c3ccccc3)cc1-2
InChIInChI=1S/C55H51BN2/c1-36-17-13-14-22-44(36)41-32-46-45-31-40(38-20-11-8-12-21-38)25-28-49(45)58(43-26-23-39(24-27-43)37-18-9-7-10-19-37)56-48-35-42(53(2,3)4)34-47-52(48)57(50(33-41)51(46)56)55(6)30-16-15-29-54(47,55)5/h7-14,17-28,31-35H,15-16,29-30H2,1-6H3
InChIKeyXRIGNJXABORJPB-UHFFFAOYSA-N
XLogP13.27
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.84
LogP ≤ 513.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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
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-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
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
11-tert-butyl-24-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-3,8-dimethyl-17-phenyl-21-(4-phenylphenyl)-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 166014459
24-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-11-tert-butyl-3,8-dimethyl-17-phenyl-21-(4-phenylphenyl)-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 166014245
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
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-19-(4-tert-butyl-2-phenylphenyl)-7,7,10,10,26,31,35-heptamethyl-14-thia-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 174124816

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccccc1-c1cc2c3c(c1)N1c4c(cc(C(C)(C)C)cc4C4(C)CCCCC14C)B3N(c1ccc(-c3ccccc3)cc1)c1ccc(-c3ccccc3)cc1-2.
What is the InChIKey of 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?
The InChIKey is XRIGNJXABORJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H51BN2/c1-36-17-13-14-22-44(36)41-32-46-45-31-40(38-20-11-8-12-21-38)25-28-49(45)58(43-26-23-39(24-27-43)37-18-9-7-10-19-37)56-48-35-42(53(2,3)4)34-47-52(48)57(50(33-41)51(46)56)55(6)30-16-15-29-54(47,55)5/h7-14,17-28,31-35H,15-16,29-30H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 750.84 g/mol, XLogP of 13.27, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174123419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).