5,35-ditert-butyl-7,16,24,33-tetramethyl-17,23-diaza-1-boraundecacyclo[20.16.1.12,6.123,34.07,16.09,14.018,39.024,33.026,31.017,41.038,40]hentetraconta-2(41),3,5,18(39),19,21,34,36,38(40)-nonaene

C50H65BN2 — CID 166013524

IUPAC5,35-ditert-butyl-7,16,24,33-tetramethyl-17,23-diaza-1-boraundecacyclo[20.16.1.12,6.123,34.07,16.09,14.018,39.024,33.026,31.017,41.038,40]hentetraconta-2(41),3,5,18(39),19,21,34,36,38(40)-nonaene
SMILESCC(C)(C)c1ccc2c3c1C1(C)CC4CCCCC4CC1(C)N3c1cccc3c1B2c1ccc(C(C)(C)C)c2c1N3C1(C)CC3CCCCC3CC21C
InChIInChI=1S/C50H65BN2/c1-45(2,3)34-22-24-36-43-40(34)47(7)26-30-16-11-13-18-32(30)28-49(47,9)52(43)38-20-15-21-39-42(38)51(36)37-25-23-35(46(4,5)6)41-44(37)53(39)50(10)29-33-19-14-12-17-31(33)27-48(41,50)8/h15,20-25,30-33H,11-14,16-19,26-29H2,1-10H3
InChIKeySCFLRCFEJCNIHG-UHFFFAOYSA-N
MW704.90 g/mol
LogP10.96
Rot. Bonds

About 5,35-ditert-butyl-7,16,24,33-tetramethyl-17,23-diaza-1-boraundecacyclo[20.16.1.12,6.123,34.07,16.09,14.018,39.024,33.026,31.017,41.038,40]hentetraconta-2(41),3,5,18(39),19,21,34,36,38(40)-nonaene

5,35-ditert-butyl-7,16,24,33-tetramethyl-17,23-diaza-1-boraundecacyclo[20.16.1.12,6.123,34.07,16.09,14.018,39.024,33.026,31.017,41.038,40]hentetraconta-2(41),3,5,18(39),19,21,34,36,38(40)-nonaene (PubChem CID 166013524) has the molecular formula C50H65BN2 and a molecular weight of 704.90 g/mol. Its IUPAC name is 5,35-ditert-butyl-7,16,24,33-tetramethyl-17,23-diaza-1-boraundecacyclo[20.16.1.12,6.123,34.07,16.09,14.018,39.024,33.026,31.017,41.038,40]hentetraconta-2(41),3,5,18(39),19,21,34,36,38(40)-nonaene.

Molecular Properties

Compound Name5,35-ditert-butyl-7,16,24,33-tetramethyl-17,23-diaza-1-boraundecacyclo[20.16.1.12,6.123,34.07,16.09,14.018,39.024,33.026,31.017,41.038,40]hentetraconta-2(41),3,5,18(39),19,21,34,36,38(40)-nonaene
PubChem CID166013524
Molecular FormulaC50H65BN2
Molecular Weight704.90 g/mol
Exact Mass704.52
IUPAC Name5,35-ditert-butyl-7,16,24,33-tetramethyl-17,23-diaza-1-boraundecacyclo[20.16.1.12,6.123,34.07,16.09,14.018,39.024,33.026,31.017,41.038,40]hentetraconta-2(41),3,5,18(39),19,21,34,36,38(40)-nonaene
SMILESCC(C)(C)c1ccc2c3c1C1(C)CC4CCCCC4CC1(C)N3c1cccc3c1B2c1ccc(C(C)(C)C)c2c1N3C1(C)CC3CCCCC3CC21C
InChIInChI=1S/C50H65BN2/c1-45(2,3)34-22-24-36-43-40(34)47(7)26-30-16-11-13-18-32(30)28-49(47,9)52(43)38-20-15-21-39-42(38)51(36)37-25-23-35(46(4,5)6)41-44(37)53(39)50(10)29-33-19-14-12-17-31(33)27-48(41,50)8/h15,20-25,30-33H,11-14,16-19,26-29H2,1-10H3
InChIKeySCFLRCFEJCNIHG-UHFFFAOYSA-N
XLogP10.96
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.90
LogP ≤ 510.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5,35-ditert-butyl-7,16,24,33-tetramethyl-17,23-diaza-1-boraundecacyclo[20.16.1.12,6.123,34.07,16.09,14.018,39.024,33.026,31.017,41.038,40]hentetraconta-2(41),3,5,18(39),19,21,34,36,38(40)-nonaene with MolForge

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Related Compounds

3,12,24,29,33-pentamethyl-2,30-diaza-18-boradecacyclo[16.16.1.12,13.119,23.03,12.05,10.024,29.031,35.017,37.030,36]heptatriaconta-1(34),13,15,17(37),19(36),20,22,31(35),32-nonaene
CID 166014013
7,16,24,33-tetramethyl-17,23-diaza-1-boraundecacyclo[20.16.1.12,6.123,34.07,16.08,13.018,39.024,33.027,32.017,41.038,40]hentetraconta-2(41),3,5,18(39),19,21,34,36,38(40)-nonaene
CID 166013447
4,27-ditert-butyl-16-chloro-7,12,20,25-tetramethyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),14,16,18(31),26,28,30(32)-nonaene
CID 166014236
16-tert-butyl-7,12,20,25-tetramethyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,14,16,18(31),26,28,30(32)-nonaene
CID 166014198
4,44-ditert-butyl-7,20,28,41-tetramethyl-21,27-diaza-1-boratridecacyclo[24.20.1.12,6.127,42.07,20.08,13.014,19.022,47.028,41.029,34.035,40.021,49.046,48]nonatetraconta-2,4,6(49),22(47),23,25,42(48),43,45-nonaene
CID 166014960
3,8-dimethyl-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15,17,19,22(26),23-nonaene
CID 162507672
cyclohexylcyclohexane;8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;ethane
CID 158313749
(24S)-21-fluoro-19,24-dimethyl-12-oxa-18-aza-1-boraoctacyclo[15.12.1.118,25.02,11.05,10.013,30.019,24.029,31]hentriaconta-2(11),3,5,7,9,13,15,17(30),25,27,29(31)-undecaene
CID 168795785
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
10-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-15-tert-butyl-13-(2-tert-butylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene
CID 174008284
14,25-ditert-butyl-6-(4-tert-butylphenyl)-18,23-dimethyl-11-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-5-thia-7,11,17-triaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,8.012,29.018,23.028,30]triaconta-2,4(8),6,9,12(29),13,15,24,26,28(30)-decaene
CID 163839283
14,25-ditert-butyl-6-(4-tert-butylphenyl)-18,23-dimethyl-5-phenyl-11-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-5,7,11,17-tetraza-1-boraoctacyclo[14.12.1.117,24.02,10.04,8.012,29.018,23.028,30]triaconta-2,4(8),6,9,12(29),13,15,24,26,28(30)-decaene
CID 163839284

Frequently Asked Questions

What is the IUPAC name of 5,35-ditert-butyl-7,16,24,33-tetramethyl-17,23-diaza-1-boraundecacyclo[20.16.1.12,6.123,34.07,16.09,14.018,39.024,33.026,31.017,41.038,40]hentetraconta-2(41),3,5,18(39),19,21,34,36,38(40)-nonaene?
The IUPAC name of 5,35-ditert-butyl-7,16,24,33-tetramethyl-17,23-diaza-1-boraundecacyclo[20.16.1.12,6.123,34.07,16.09,14.018,39.024,33.026,31.017,41.038,40]hentetraconta-2(41),3,5,18(39),19,21,34,36,38(40)-nonaene (CID 166013524) is 5,35-ditert-butyl-7,16,24,33-tetramethyl-17,23-diaza-1-boraundecacyclo[20.16.1.12,6.123,34.07,16.09,14.018,39.024,33.026,31.017,41.038,40]hentetraconta-2(41),3,5,18(39),19,21,34,36,38(40)-nonaene.
What is the SMILES notation for 5,35-ditert-butyl-7,16,24,33-tetramethyl-17,23-diaza-1-boraundecacyclo[20.16.1.12,6.123,34.07,16.09,14.018,39.024,33.026,31.017,41.038,40]hentetraconta-2(41),3,5,18(39),19,21,34,36,38(40)-nonaene?
The canonical SMILES for 5,35-ditert-butyl-7,16,24,33-tetramethyl-17,23-diaza-1-boraundecacyclo[20.16.1.12,6.123,34.07,16.09,14.018,39.024,33.026,31.017,41.038,40]hentetraconta-2(41),3,5,18(39),19,21,34,36,38(40)-nonaene is CC(C)(C)c1ccc2c3c1C1(C)CC4CCCCC4CC1(C)N3c1cccc3c1B2c1ccc(C(C)(C)C)c2c1N3C1(C)CC3CCCCC3CC21C.
What is the InChIKey of 5,35-ditert-butyl-7,16,24,33-tetramethyl-17,23-diaza-1-boraundecacyclo[20.16.1.12,6.123,34.07,16.09,14.018,39.024,33.026,31.017,41.038,40]hentetraconta-2(41),3,5,18(39),19,21,34,36,38(40)-nonaene?
The InChIKey is SCFLRCFEJCNIHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H65BN2/c1-45(2,3)34-22-24-36-43-40(34)47(7)26-30-16-11-13-18-32(30)28-49(47,9)52(43)38-20-15-21-39-42(38)51(36)37-25-23-35(46(4,5)6)41-44(37)53(39)50(10)29-33-19-14-12-17-31(33)27-48(41,50)8/h15,20-25,30-33H,11-14,16-19,26-29H2,1-10H3.
What are the key properties of 5,35-ditert-butyl-7,16,24,33-tetramethyl-17,23-diaza-1-boraundecacyclo[20.16.1.12,6.123,34.07,16.09,14.018,39.024,33.026,31.017,41.038,40]hentetraconta-2(41),3,5,18(39),19,21,34,36,38(40)-nonaene?
5,35-ditert-butyl-7,16,24,33-tetramethyl-17,23-diaza-1-boraundecacyclo[20.16.1.12,6.123,34.07,16.09,14.018,39.024,33.026,31.017,41.038,40]hentetraconta-2(41),3,5,18(39),19,21,34,36,38(40)-nonaene has a molecular weight of 704.90 g/mol, XLogP of 10.96, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,35-ditert-butyl-7,16,24,33-tetramethyl-17,23-diaza-1-boraundecacyclo[20.16.1.12,6.123,34.07,16.09,14.018,39.024,33.026,31.017,41.038,40]hentetraconta-2(41),3,5,18(39),19,21,34,36,38(40)-nonaene is sourced from PubChem (CID 166013524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).