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

C48H55BN2 — CID 174126084

IUPAC13,20-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
SMILESCC(C)(C)c1ccc(N2B3c4cc(C(C)(C)C)cc5c4N(c4c3c(cc3ccccc43)-c3ccc(C(C)(C)C)cc32)C2(C)CCCCC52C)cc1
InChIInChI=1S/C48H55BN2/c1-44(2,3)31-18-21-34(22-19-31)51-40-29-32(45(4,5)6)20-23-36(40)37-26-30-16-12-13-17-35(30)42-41(37)49(51)39-28-33(46(7,8)9)27-38-43(39)50(42)48(11)25-15-14-24-47(38,48)10/h12-13,16-23,26-29H,14-15,24-25H2,1-11H3
InChIKeyCBZNTWJNJRATFG-UHFFFAOYSA-N
MW670.79 g/mol
LogP11.71
Rot. Bonds1

About 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

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 (PubChem CID 174126084) has the molecular formula C48H55BN2 and a molecular weight of 670.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name13,20-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
PubChem CID174126084
Molecular FormulaC48H55BN2
Molecular Weight670.79 g/mol
Exact Mass670.45
IUPAC Name13,20-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
SMILESCC(C)(C)c1ccc(N2B3c4cc(C(C)(C)C)cc5c4N(c4c3c(cc3ccccc43)-c3ccc(C(C)(C)C)cc32)C2(C)CCCCC52C)cc1
InChIInChI=1S/C48H55BN2/c1-44(2,3)31-18-21-34(22-19-31)51-40-29-32(45(4,5)6)20-23-36(40)37-26-30-16-12-13-17-35(30)42-41(37)49(51)39-28-33(46(7,8)9)27-38-43(39)50(42)48(11)25-15-14-24-47(38,48)10/h12-13,16-23,26-29H,14-15,24-25H2,1-11H3
InChIKeyCBZNTWJNJRATFG-UHFFFAOYSA-N
XLogP11.71
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.79
LogP ≤ 511.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 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
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
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
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
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
11-tert-butyl-3,8,30,30-tetramethyl-2,23-diaza-1-boradecacyclo[20.13.1.12,9.123,31.03,8.014,36.016,21.024,29.013,38.035,37]octatriaconta-9,11,13(38),14,16,18,20,22(36),24,26,28,31,33,35(37)-tetradecaene
CID 174126477
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
11-tert-butyl-3,8-dimethylspiro[2,23-diaza-1-boradecacyclo[20.13.1.12,9.123,31.03,8.014,36.016,21.024,29.013,38.035,37]octatriaconta-9,11,13(38),14,16,18,20,22(36),24,26,28,31,33,35(37)-tetradecaene-30,9'-fluorene]
CID 174126479

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1ccc(N2B3c4cc(C(C)(C)C)cc5c4N(c4c3c(cc3ccccc43)-c3ccc(C(C)(C)C)cc32)C2(C)CCCCC52C)cc1.
What is the InChIKey of 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?
The InChIKey is CBZNTWJNJRATFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H55BN2/c1-44(2,3)31-18-21-34(22-19-31)51-40-29-32(45(4,5)6)20-23-36(40)37-26-30-16-12-13-17-35(30)42-41(37)49(51)39-28-33(46(7,8)9)27-38-43(39)50(42)48(11)25-15-14-24-47(38,48)10/h12-13,16-23,26-29H,14-15,24-25H2,1-11H3.
What are the key properties of 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?
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 has a molecular weight of 670.79 g/mol, XLogP of 11.71, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174126084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).