13,24-ditert-butyl-8-methyl-5,21-bis(2,4,6-tritert-butylphenyl)-1,17-diaza-5,21-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11(16),12,14,18,22,24,26(33),27,29,31-pentadecaene

C75H92B2N2 — CID 177117266

IUPAC13,24-ditert-butyl-8-methyl-5,21-bis(2,4,6-tritert-butylphenyl)-1,17-diaza-5,21-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11(16),12,14,18,22,24,26(33),27,29,31-pentadecaene
SMILESCc1cc2c3c(c1)c1cc(C(C)(C)C)ccc1n3-c1cc3c(cc1B2c1c(C(C)(C)C)cc(C(C)(C)C)cc1C(C)(C)C)-n1c2ccccc2c2cc(C(C)(C)C)cc(c21)B3c1c(C(C)(C)C)cc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C75H92B2N2/c1-43-32-50-49-34-44(68(2,3)4)30-31-61(49)79-63-42-57-62(41-56(63)76(58(33-43)66(50)79)64-52(72(14,15)16)36-46(70(8,9)10)37-53(64)73(17,18)19)78-60-29-27-26-28-48(60)51-35-45(69(5,6)7)40-59(67(51)78)77(57)65-54(74(20,21)22)38-47(71(11,12)13)39-55(65)75(23,24)25/h26-42H,1-25H3
InChIKeyFILQSIGCOATDTQ-UHFFFAOYSA-N
MW1043.20 g/mol
LogP16.23
Rot. Bonds2

About 13,24-ditert-butyl-8-methyl-5,21-bis(2,4,6-tritert-butylphenyl)-1,17-diaza-5,21-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11(16),12,14,18,22,24,26(33),27,29,31-pentadecaene

13,24-ditert-butyl-8-methyl-5,21-bis(2,4,6-tritert-butylphenyl)-1,17-diaza-5,21-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11(16),12,14,18,22,24,26(33),27,29,31-pentadecaene (PubChem CID 177117266) has the molecular formula C75H92B2N2 and a molecular weight of 1043.20 g/mol. Its IUPAC name is 13,24-ditert-butyl-8-methyl-5,21-bis(2,4,6-tritert-butylphenyl)-1,17-diaza-5,21-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11(16),12,14,18,22,24,26(33),27,29,31-pentadecaene.

Molecular Properties

Compound Name13,24-ditert-butyl-8-methyl-5,21-bis(2,4,6-tritert-butylphenyl)-1,17-diaza-5,21-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11(16),12,14,18,22,24,26(33),27,29,31-pentadecaene
PubChem CID177117266
Molecular FormulaC75H92B2N2
Molecular Weight1043.20 g/mol
Exact Mass1042.74
IUPAC Name13,24-ditert-butyl-8-methyl-5,21-bis(2,4,6-tritert-butylphenyl)-1,17-diaza-5,21-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11(16),12,14,18,22,24,26(33),27,29,31-pentadecaene
SMILESCc1cc2c3c(c1)c1cc(C(C)(C)C)ccc1n3-c1cc3c(cc1B2c1c(C(C)(C)C)cc(C(C)(C)C)cc1C(C)(C)C)-n1c2ccccc2c2cc(C(C)(C)C)cc(c21)B3c1c(C(C)(C)C)cc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C75H92B2N2/c1-43-32-50-49-34-44(68(2,3)4)30-31-61(49)79-63-42-57-62(41-56(63)76(58(33-43)66(50)79)64-52(72(14,15)16)36-46(70(8,9)10)37-53(64)73(17,18)19)78-60-29-27-26-28-48(60)51-35-45(69(5,6)7)40-59(67(51)78)77(57)65-54(74(20,21)22)38-47(71(11,12)13)39-55(65)75(23,24)25/h26-42H,1-25H3
InChIKeyFILQSIGCOATDTQ-UHFFFAOYSA-N
XLogP16.23
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001043.20
LogP ≤ 516.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 13,24-ditert-butyl-8-methyl-5,21-bis(2,4,6-tritert-butylphenyl)-1,17-diaza-5,21-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11(16),12,14,18,22,24,26(33),27,29,31-pentadecaene with MolForge

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Related Compounds

8,29-bis(4-tert-butylphenyl)-5,21-bis(2,4,6-tritert-butylphenyl)-1,17-diaza-5,21-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2,4(18),6,8,10(34),11,13,15,19,22(33),23,25,27(32),28,30-pentadecaene
CID 167378409
6,11,17,22,37-pentatert-butyl-2,26-diaza-14-boradodecacyclo[25.15.1.12,9.115,19.03,8.014,43.020,25.028,41.029,34.035,40.013,45.026,44]pentatetraconta-1(43),3(8),4,6,9(45),10,12,15,17,19(44),20(25),21,23,27,29,31,33,35(40),36,38,41-henicosaene
CID 174094107
7,12,18,34,40-pentatert-butyl-22,44-dioxa-3,25-diaza-15,37-diboratridecacyclo[22.20.1.12,15.13,10.125,32.04,9.016,21.026,31.037,45.038,43.014,48.023,47.036,46]octatetraconta-1,4(9),5,7,10(48),11,13,16(21),17,19,23(47),24(45),26,28,30,32(46),33,35,38(43),39,41-henicosaene
CID 171599963
4-methyl-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),7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene
CID 161147795
11,16,28,33-tetratert-butyl-1,7,37-triaza-19,25-diboratridecacyclo[22.18.1.12,6.17,14.125,38.126,30.08,13.020,43.031,36.018,46.019,47.037,45.042,44]heptatetraconta-2,4,6(47),8(13),9,11,14(46),15,17,20(43),21,23,26,28,30(45),31(36),32,34,38(44),39,41-henicosaene
CID 176851519
4,28-ditert-butyl-9,23-bis(4-tert-butylphenyl)-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),7(12),8,10,14(31),15,17,20(25),21,23,26(32),27,29-pentadecaene
CID 171720820
11-methyl-2-aza-14-boraheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(24),3,5,7,9(26),10,12,15,17,19,21(25),22-dodecaene
CID 153225086
11,16,28,33,39-pentatert-butyl-7,24-diaza-1,19,36-triboratridecacyclo[21.19.2.12,6.17,14.124,31.08,13.020,43.025,30.036,44.037,42.018,46.019,47.035,45]heptatetraconta-2(47),3,5,8(13),9,11,14(46),15,17,20(43),21,23(44),25(30),26,28,31(45),32,34,37(42),38,40-henicosaene
CID 171608820
8,13,47,52-tetratert-butyl-20-N,20-N,30-N,30-N,40-N,40-N,23,27,33,37-decakis(3,5-dimethylphenyl)-17,23,27,33,37,43-hexaza-1,5,55-triboraheptadecacyclo[30.26.1.15,18.16,10.138,42.143,50.02,26.04,24.011,16.028,59.034,58.036,56.044,49.017,63.022,62.054,60.055,61]trihexaconta-2,4(24),6,8,10(63),11(16),12,14,18(62),19,21,25,28,30,32(59),34,36(56),38,40,42(61),44(49),45,47,50(60),51,53,57-heptacosaene-20,30,40-triamine
CID 162713810
11,16-ditert-butyl-36,41-dimethyl-22-N,22-N,30-N,30-N,47-pentakis-phenyl-1,7,26-triaza-19,33-diboratetradecacyclo[32.10.1.12,6.17,14.03,33.04,26.05,19.08,13.020,25.024,28.027,32.038,45.039,44.018,46]heptatetraconta-2(47),3,5,8(13),9,11,14(46),15,17,20,22,24,27,29,31,34,36,38(45),39(44),40,42-henicosaene-22,30-diamine
CID 174026150
16-[1-(1-adamantyl)carbazol-9-yl]-4,9,23,28-tetratert-butyl-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),7(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene
CID 170546537
36,41-ditert-butyl-1,45-diaza-33-boratetradecacyclo[30.18.1.133,46.134,38.02,15.05,14.08,13.016,51.017,30.018,23.024,29.039,44.045,53.050,52]tripentaconta-2(15),3,5(14),6,8,10,12,16(51),17(30),18,20,22,24,26,28,31,34,36,38(53),39(44),40,42,46(52),47,49-pentacosaene
CID 174134933

Frequently Asked Questions

What is the IUPAC name of 13,24-ditert-butyl-8-methyl-5,21-bis(2,4,6-tritert-butylphenyl)-1,17-diaza-5,21-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11(16),12,14,18,22,24,26(33),27,29,31-pentadecaene?
The IUPAC name of 13,24-ditert-butyl-8-methyl-5,21-bis(2,4,6-tritert-butylphenyl)-1,17-diaza-5,21-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11(16),12,14,18,22,24,26(33),27,29,31-pentadecaene (CID 177117266) is 13,24-ditert-butyl-8-methyl-5,21-bis(2,4,6-tritert-butylphenyl)-1,17-diaza-5,21-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11(16),12,14,18,22,24,26(33),27,29,31-pentadecaene.
What is the SMILES notation for 13,24-ditert-butyl-8-methyl-5,21-bis(2,4,6-tritert-butylphenyl)-1,17-diaza-5,21-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11(16),12,14,18,22,24,26(33),27,29,31-pentadecaene?
The canonical SMILES for 13,24-ditert-butyl-8-methyl-5,21-bis(2,4,6-tritert-butylphenyl)-1,17-diaza-5,21-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11(16),12,14,18,22,24,26(33),27,29,31-pentadecaene is Cc1cc2c3c(c1)c1cc(C(C)(C)C)ccc1n3-c1cc3c(cc1B2c1c(C(C)(C)C)cc(C(C)(C)C)cc1C(C)(C)C)-n1c2ccccc2c2cc(C(C)(C)C)cc(c21)B3c1c(C(C)(C)C)cc(C(C)(C)C)cc1C(C)(C)C.
What is the InChIKey of 13,24-ditert-butyl-8-methyl-5,21-bis(2,4,6-tritert-butylphenyl)-1,17-diaza-5,21-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11(16),12,14,18,22,24,26(33),27,29,31-pentadecaene?
The InChIKey is FILQSIGCOATDTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H92B2N2/c1-43-32-50-49-34-44(68(2,3)4)30-31-61(49)79-63-42-57-62(41-56(63)76(58(33-43)66(50)79)64-52(72(14,15)16)36-46(70(8,9)10)37-53(64)73(17,18)19)78-60-29-27-26-28-48(60)51-35-45(69(5,6)7)40-59(67(51)78)77(57)65-54(74(20,21)22)38-47(71(11,12)13)39-55(65)75(23,24)25/h26-42H,1-25H3.
What are the key properties of 13,24-ditert-butyl-8-methyl-5,21-bis(2,4,6-tritert-butylphenyl)-1,17-diaza-5,21-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11(16),12,14,18,22,24,26(33),27,29,31-pentadecaene?
13,24-ditert-butyl-8-methyl-5,21-bis(2,4,6-tritert-butylphenyl)-1,17-diaza-5,21-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11(16),12,14,18,22,24,26(33),27,29,31-pentadecaene has a molecular weight of 1043.20 g/mol, XLogP of 16.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13,24-ditert-butyl-8-methyl-5,21-bis(2,4,6-tritert-butylphenyl)-1,17-diaza-5,21-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11(16),12,14,18,22,24,26(33),27,29,31-pentadecaene is sourced from PubChem (CID 177117266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).