7,12,18,29,34,40-hexatert-butyl-22,44-dithia-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(45),2(47),4(9),5,7,10(48),11,13,16(21),17,19,23,26(31),27,29,32(46),33,35,38(43),39,41-henicosaene

C66H70B2N2S2 — CID 177115095

IUPAC7,12,18,29,34,40-hexatert-butyl-22,44-dithia-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(45),2(47),4(9),5,7,10(48),11,13,16(21),17,19,23,26(31),27,29,32(46),33,35,38(43),39,41-henicosaene
SMILESCC(C)(C)c1ccc2c(c1)B1c3c(c4c5c(c3-n3c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)cc1c63)Sc1ccc(C(C)(C)C)cc1B5c1cc(C(C)(C)C)cc3c5cc(C(C)(C)C)ccc5n-4c13)S2
InChIInChI=1S/C66H70B2N2S2/c1-61(2,3)35-19-23-49-41(27-35)43-29-39(65(13,14)15)33-47-55(43)69(49)57-53-60(72-51-25-21-37(63(7,8)9)31-45(51)67(47)53)58-54-59(57)71-52-26-22-38(64(10,11)12)32-46(52)68(54)48-34-40(66(16,17)18)30-44-42-28-36(62(4,5)6)20-24-50(42)70(58)56(44)48/h19-34H,1-18H3
InChIKeyBSLYVGVZIQQUKC-UHFFFAOYSA-N
MW977.06 g/mol
LogP14.25
Rot. Bonds

About 7,12,18,29,34,40-hexatert-butyl-22,44-dithia-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(45),2(47),4(9),5,7,10(48),11,13,16(21),17,19,23,26(31),27,29,32(46),33,35,38(43),39,41-henicosaene

7,12,18,29,34,40-hexatert-butyl-22,44-dithia-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(45),2(47),4(9),5,7,10(48),11,13,16(21),17,19,23,26(31),27,29,32(46),33,35,38(43),39,41-henicosaene (PubChem CID 177115095) has the molecular formula C66H70B2N2S2 and a molecular weight of 977.06 g/mol. Its IUPAC name is 7,12,18,29,34,40-hexatert-butyl-22,44-dithia-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(45),2(47),4(9),5,7,10(48),11,13,16(21),17,19,23,26(31),27,29,32(46),33,35,38(43),39,41-henicosaene.

Molecular Properties

Compound Name7,12,18,29,34,40-hexatert-butyl-22,44-dithia-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(45),2(47),4(9),5,7,10(48),11,13,16(21),17,19,23,26(31),27,29,32(46),33,35,38(43),39,41-henicosaene
PubChem CID177115095
Molecular FormulaC66H70B2N2S2
Molecular Weight977.06 g/mol
Exact Mass976.52
IUPAC Name7,12,18,29,34,40-hexatert-butyl-22,44-dithia-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(45),2(47),4(9),5,7,10(48),11,13,16(21),17,19,23,26(31),27,29,32(46),33,35,38(43),39,41-henicosaene
SMILESCC(C)(C)c1ccc2c(c1)B1c3c(c4c5c(c3-n3c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)cc1c63)Sc1ccc(C(C)(C)C)cc1B5c1cc(C(C)(C)C)cc3c5cc(C(C)(C)C)ccc5n-4c13)S2
InChIInChI=1S/C66H70B2N2S2/c1-61(2,3)35-19-23-49-41(27-35)43-29-39(65(13,14)15)33-47-55(43)69(49)57-53-60(72-51-25-21-37(63(7,8)9)31-45(51)67(47)53)58-54-59(57)71-52-26-22-38(64(10,11)12)32-46(52)68(54)48-34-40(66(16,17)18)30-44-42-28-36(62(4,5)6)20-24-50(42)70(58)56(44)48/h19-34H,1-18H3
InChIKeyBSLYVGVZIQQUKC-UHFFFAOYSA-N
XLogP14.25
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500977.06
LogP ≤ 514.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7,12,18,29,34,40-hexatert-butyl-22,44-dithia-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(45),2(47),4(9),5,7,10(48),11,13,16(21),17,19,23,26(31),27,29,32(46),33,35,38(43),39,41-henicosaene with MolForge

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Related Compounds

4,9,23,28-tetratert-butyl-15,17-bis(3,6-ditert-butylcarbazol-9-yl)-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-16-carbonitrile
CID 164666100
6,11,17-tritert-butyl-25-(3-pyridin-2-ylphenyl)-21-thia-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3(8),4,6,9(27),10,12,15(20),16,18,22(26),23-dodecaene
CID 177264294
24-bromo-6,11-ditert-butyl-21-thia-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15,17,19,22,24-dodecaene
CID 164675943
6,11,17,22,31,36-hexatert-butyl-2,26,40-triaza-14-boratridecacyclo[25.15.1.12,9.115,19.129,33.03,8.014,43.020,25.028,41.034,39.013,46.026,45.040,44]hexatetraconta-1(43),3(8),4,6,9(46),10,12,15,17,19(45),20(25),21,23,27,29,31,33(44),34(39),35,37,41-henicosaene
CID 171599908
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
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
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
4,9,23,28-tetratert-butyl-N,N-bis[4-(4-tert-butylphenyl)phenyl]-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-pentadecaen-15-amine
CID 163936528
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
16,24-ditert-butyl-39-methyl-2,34-dithia-20-aza-13,27-diboraundecacyclo[33.3.1.03,12.04,9.013,38.014,19.018,22.020,37.021,26.027,36.028,33]nonatriaconta-1(38),3(12),4,6,8,10,14,16,18,21,23,25,28,30,32,35(39),36-heptadecaene
CID 170937863
5,13,19,27-tetratert-butyl-2,30-bis(4-tert-butylphenyl)-9,23-diaza-2,16,30-triboraundecacyclo[29.3.1.03,8.07,11.09,34.010,15.016,33.017,22.021,25.023,32.024,29]pentatriaconta-1(35),3,5,7,10,12,14,17,19,21,24,26,28,31,33-pentadecaene
CID 174026119

Frequently Asked Questions

What is the IUPAC name of 7,12,18,29,34,40-hexatert-butyl-22,44-dithia-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(45),2(47),4(9),5,7,10(48),11,13,16(21),17,19,23,26(31),27,29,32(46),33,35,38(43),39,41-henicosaene?
The IUPAC name of 7,12,18,29,34,40-hexatert-butyl-22,44-dithia-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(45),2(47),4(9),5,7,10(48),11,13,16(21),17,19,23,26(31),27,29,32(46),33,35,38(43),39,41-henicosaene (CID 177115095) is 7,12,18,29,34,40-hexatert-butyl-22,44-dithia-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(45),2(47),4(9),5,7,10(48),11,13,16(21),17,19,23,26(31),27,29,32(46),33,35,38(43),39,41-henicosaene.
What is the SMILES notation for 7,12,18,29,34,40-hexatert-butyl-22,44-dithia-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(45),2(47),4(9),5,7,10(48),11,13,16(21),17,19,23,26(31),27,29,32(46),33,35,38(43),39,41-henicosaene?
The canonical SMILES for 7,12,18,29,34,40-hexatert-butyl-22,44-dithia-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(45),2(47),4(9),5,7,10(48),11,13,16(21),17,19,23,26(31),27,29,32(46),33,35,38(43),39,41-henicosaene is CC(C)(C)c1ccc2c(c1)B1c3c(c4c5c(c3-n3c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)cc1c63)Sc1ccc(C(C)(C)C)cc1B5c1cc(C(C)(C)C)cc3c5cc(C(C)(C)C)ccc5n-4c13)S2.
What is the InChIKey of 7,12,18,29,34,40-hexatert-butyl-22,44-dithia-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(45),2(47),4(9),5,7,10(48),11,13,16(21),17,19,23,26(31),27,29,32(46),33,35,38(43),39,41-henicosaene?
The InChIKey is BSLYVGVZIQQUKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H70B2N2S2/c1-61(2,3)35-19-23-49-41(27-35)43-29-39(65(13,14)15)33-47-55(43)69(49)57-53-60(72-51-25-21-37(63(7,8)9)31-45(51)67(47)53)58-54-59(57)71-52-26-22-38(64(10,11)12)32-46(52)68(54)48-34-40(66(16,17)18)30-44-42-28-36(62(4,5)6)20-24-50(42)70(58)56(44)48/h19-34H,1-18H3.
What are the key properties of 7,12,18,29,34,40-hexatert-butyl-22,44-dithia-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(45),2(47),4(9),5,7,10(48),11,13,16(21),17,19,23,26(31),27,29,32(46),33,35,38(43),39,41-henicosaene?
7,12,18,29,34,40-hexatert-butyl-22,44-dithia-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(45),2(47),4(9),5,7,10(48),11,13,16(21),17,19,23,26(31),27,29,32(46),33,35,38(43),39,41-henicosaene has a molecular weight of 977.06 g/mol, XLogP of 14.25, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,12,18,29,34,40-hexatert-butyl-22,44-dithia-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(45),2(47),4(9),5,7,10(48),11,13,16(21),17,19,23,26(31),27,29,32(46),33,35,38(43),39,41-henicosaene is sourced from PubChem (CID 177115095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).