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

C56H57BN2O — CID 174124875

IUPAC23-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
SMILESCC(C)(C)c1cc2c3c(c1)C1(C)CCCCC1(C)N3c1cc(-c3ccccc3)cc3c1B2N(c1ccccc1)c1c-3ccc2c1oc1cc3c(cc12)C(C)(C)CCC3(C)C
InChIInChI=1S/C56H57BN2O/c1-52(2,3)36-30-44-50-45(31-36)57-48-41(28-35(34-18-12-10-13-19-34)29-46(48)58(50)56(9)25-17-16-24-55(44,56)8)38-22-23-39-40-32-42-43(54(6,7)27-26-53(42,4)5)33-47(40)60-51(39)49(38)59(57)37-20-14-11-15-21-37/h10-15,18-23,28-33H,16-17,24-27H2,1-9H3
InChIKeyYVKRHPHOFMKUCY-UHFFFAOYSA-N
MW784.90 g/mol
LogP13.88
Rot. Bonds2

About 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

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 (PubChem CID 174124875) has the molecular formula C56H57BN2O and a molecular weight of 784.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name23-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
PubChem CID174124875
Molecular FormulaC56H57BN2O
Molecular Weight784.90 g/mol
Exact Mass784.46
IUPAC Name23-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
SMILESCC(C)(C)c1cc2c3c(c1)C1(C)CCCCC1(C)N3c1cc(-c3ccccc3)cc3c1B2N(c1ccccc1)c1c-3ccc2c1oc1cc3c(cc12)C(C)(C)CCC3(C)C
InChIInChI=1S/C56H57BN2O/c1-52(2,3)36-30-44-50-45(31-36)57-48-41(28-35(34-18-12-10-13-19-34)29-46(48)58(50)56(9)25-17-16-24-55(44,56)8)38-22-23-39-40-32-42-43(54(6,7)27-26-53(42,4)5)33-47(40)60-51(39)49(38)59(57)37-20-14-11-15-21-37/h10-15,18-23,28-33H,16-17,24-27H2,1-9H3
InChIKeyYVKRHPHOFMKUCY-UHFFFAOYSA-N
XLogP13.88
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.90
LogP ≤ 513.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-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
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
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
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
27-tert-butyl-19-(4-tert-butyl-2-phenylphenyl)-8,8,11,11,30,35-hexamethyl-22-(2,4,6-trimethylphenyl)-4-oxa-19,36-diaza-1-boradecacyclo[18.16.1.125,29.02,18.03,15.05,14.07,12.024,37.030,35.036,38]octatriaconta-2(18),3(15),5,7(12),13,16,20,22,24(37),25(38),26,28-dodecaene
CID 174124884
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
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
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
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
27-tert-butyl-19-(4-tert-butyl-2-phenylphenyl)-9,9,12,12,22,30,35-heptamethyl-5-oxa-19,36-diaza-1-boradecacyclo[18.16.1.125,29.02,18.04,16.06,15.08,13.024,37.030,35.036,38]octatriaconta-2,4(16),6,8(13),14,17,20,22,24(37),25(38),26,28-dodecaene
CID 174124778
4,26-ditert-butyl-19-(4-tert-butyl-2,6-diphenylphenyl)-7,12,16-trimethyl-22-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21(29),23(28),24,26,30-dodecaene
CID 164842211

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1cc2c3c(c1)C1(C)CCCCC1(C)N3c1cc(-c3ccccc3)cc3c1B2N(c1ccccc1)c1c-3ccc2c1oc1cc3c(cc12)C(C)(C)CCC3(C)C.
What is the InChIKey of 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?
The InChIKey is YVKRHPHOFMKUCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H57BN2O/c1-52(2,3)36-30-44-50-45(31-36)57-48-41(28-35(34-18-12-10-13-19-34)29-46(48)58(50)56(9)25-17-16-24-55(44,56)8)38-22-23-39-40-32-42-43(54(6,7)27-26-53(42,4)5)33-47(40)60-51(39)49(38)59(57)37-20-14-11-15-21-37/h10-15,18-23,28-33H,16-17,24-27H2,1-9H3.
What are the key properties of 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?
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 has a molecular weight of 784.90 g/mol, XLogP of 13.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174124875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).