18-tert-butyl-4,11-dimethyl-14-(5,5,6,6,7,7,8,8-octafluoronaphthalen-2-yl)-8-oxa-22-thia-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene

C36H26BF8NOS — CID 174046176

IUPAC18-tert-butyl-4,11-dimethyl-14-(5,5,6,6,7,7,8,8-octafluoronaphthalen-2-yl)-8-oxa-22-thia-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene
SMILESCc1ccc2c(c1)B1c3sc4ccc(C(C)(C)C)cc4c3N(c3ccc4c(c3)C(F)(F)C(F)(F)C(F)(F)C4(F)F)c3cc(C)cc(c31)O2
InChIInChI=1S/C36H26BF8NOS/c1-17-6-10-26-24(12-17)37-29-25(13-18(2)14-27(29)47-26)46(30-21-15-19(32(3,4)5)7-11-28(21)48-31(30)37)20-8-9-22-23(16-20)34(40,41)36(44,45)35(42,43)33(22,38)39/h6-16H,1-5H3
InChIKeyRQNLKCYVDRCHBP-UHFFFAOYSA-N
MW683.47 g/mol
LogP9.69
Rot. Bonds1

About 18-tert-butyl-4,11-dimethyl-14-(5,5,6,6,7,7,8,8-octafluoronaphthalen-2-yl)-8-oxa-22-thia-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene

18-tert-butyl-4,11-dimethyl-14-(5,5,6,6,7,7,8,8-octafluoronaphthalen-2-yl)-8-oxa-22-thia-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene (PubChem CID 174046176) has the molecular formula C36H26BF8NOS and a molecular weight of 683.47 g/mol. Its IUPAC name is 18-tert-butyl-4,11-dimethyl-14-(5,5,6,6,7,7,8,8-octafluoronaphthalen-2-yl)-8-oxa-22-thia-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene.

Molecular Properties

Compound Name18-tert-butyl-4,11-dimethyl-14-(5,5,6,6,7,7,8,8-octafluoronaphthalen-2-yl)-8-oxa-22-thia-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene
PubChem CID174046176
Molecular FormulaC36H26BF8NOS
Molecular Weight683.47 g/mol
Exact Mass683.17
IUPAC Name18-tert-butyl-4,11-dimethyl-14-(5,5,6,6,7,7,8,8-octafluoronaphthalen-2-yl)-8-oxa-22-thia-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene
SMILESCc1ccc2c(c1)B1c3sc4ccc(C(C)(C)C)cc4c3N(c3ccc4c(c3)C(F)(F)C(F)(F)C(F)(F)C4(F)F)c3cc(C)cc(c31)O2
InChIInChI=1S/C36H26BF8NOS/c1-17-6-10-26-24(12-17)37-29-25(13-18(2)14-27(29)47-26)46(30-21-15-19(32(3,4)5)7-11-28(21)48-31(30)37)20-8-9-22-23(16-20)34(40,41)36(44,45)35(42,43)33(22,38)39/h6-16H,1-5H3
InChIKeyRQNLKCYVDRCHBP-UHFFFAOYSA-N
XLogP9.69
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.47
LogP ≤ 59.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 18-tert-butyl-4,11-dimethyl-14-(5,5,6,6,7,7,8,8-octafluoronaphthalen-2-yl)-8-oxa-22-thia-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene with MolForge

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Related Compounds

25-tert-butyl-21-(4-tert-butylphenyl)-4,18-dimethyl-N,N-bis(4-methylphenyl)-15-oxa-29-thia-4,21-diaza-1-boraoctacyclo[14.14.1.02,14.03,11.05,10.020,31.022,30.023,28]hentriaconta-2(14),3(11),5,7,9,12,16,18,20(31),22(30),23(28),24,26-tridecaen-12-amine
CID 171448812
11-(2-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-4,18-ditert-butyl-14-(4-tert-butylphenyl)-8-oxa-22-thia-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene
CID 176602127
7-tert-butyl-11-(4-tert-butylphenyl)-14,20-dimethyl-N,N-bis(4-methylphenyl)-17-oxa-3-thia-11,20-diaza-1-boraoctacyclo[14.14.1.02,10.04,9.012,31.018,30.019,27.021,26]hentriaconta-2(10),4(9),5,7,12(31),13,15,18,21,23,25,27,29-tridecaen-28-amine
CID 171448767
25-tert-butyl-15,21-bis(4-tert-butylphenyl)-5,5,18-trimethyl-29-thia-15,21-diaza-1-boraoctacyclo[14.14.1.02,14.04,12.06,11.020,31.022,30.023,28]hentriaconta-2,4(12),6,8,10,13,16(31),17,19,22(30),23(28),24,26-tridecaene
CID 174067753
32-tert-butyl-15-N,15-N,25-N,25-N,18-pentakis-phenyl-12,28-bis(1,1,3,3-tetramethyl-2H-inden-5-yl)-22-oxa-36-thia-12,18,28-triaza-1,5-diboradecacyclo[21.14.1.15,13.02,21.04,19.06,11.027,38.029,37.030,35.017,39]nonatriaconta-2(21),3,6,8,10,13,15,17(39),19,23,25,27(38),29(37),30(35),31,33-hexadecaene-15,25-diamine
CID 174046115
4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-methyl-8-(2,3,4,5,6-pentadeuteriophenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene
CID 153498613
7,14-ditert-butyl-21,21,24,24-tetramethyl-11,17-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),18,20(25),26-decaene
CID 167373226
7,21-ditert-butyl-17-(4-tert-butylphenyl)-N,N-diphenyl-11-oxa-3,25-dithia-17-aza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaen-14-amine
CID 164847110
4,18-ditert-butyl-8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-11-methyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene
CID 164930900
25-tert-butyl-N,N,15,21-tetrakis(4-tert-butylphenyl)-18-methyl-5,29-dithia-15,21-diaza-1-boraoctacyclo[14.14.1.02,14.04,12.06,11.020,31.022,30.023,28]hentriaconta-2,4(12),6,8,10,13,16(31),17,19,22(30),23(28),24,26-tridecaen-13-amine
CID 171448680
7-tert-butyl-11,17-bis(4-tert-butylphenyl)-14-carbazol-9-ylspiro[3-thia-11,17-diaza-1-boraoctacyclo[14.14.1.02,10.04,9.012,31.018,30.019,27.020,25]hentriaconta-2(10),4(9),5,7,12,14,16(31),18(30),19(27),20,22,24,28-tridecaene-26,9'-xanthene]
CID 176650784
7-tert-butyl-11-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-17-[2-(2-methylphenyl)phenyl]-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaene
CID 164931408

Frequently Asked Questions

What is the IUPAC name of 18-tert-butyl-4,11-dimethyl-14-(5,5,6,6,7,7,8,8-octafluoronaphthalen-2-yl)-8-oxa-22-thia-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene?
The IUPAC name of 18-tert-butyl-4,11-dimethyl-14-(5,5,6,6,7,7,8,8-octafluoronaphthalen-2-yl)-8-oxa-22-thia-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene (CID 174046176) is 18-tert-butyl-4,11-dimethyl-14-(5,5,6,6,7,7,8,8-octafluoronaphthalen-2-yl)-8-oxa-22-thia-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene.
What is the SMILES notation for 18-tert-butyl-4,11-dimethyl-14-(5,5,6,6,7,7,8,8-octafluoronaphthalen-2-yl)-8-oxa-22-thia-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene?
The canonical SMILES for 18-tert-butyl-4,11-dimethyl-14-(5,5,6,6,7,7,8,8-octafluoronaphthalen-2-yl)-8-oxa-22-thia-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene is Cc1ccc2c(c1)B1c3sc4ccc(C(C)(C)C)cc4c3N(c3ccc4c(c3)C(F)(F)C(F)(F)C(F)(F)C4(F)F)c3cc(C)cc(c31)O2.
What is the InChIKey of 18-tert-butyl-4,11-dimethyl-14-(5,5,6,6,7,7,8,8-octafluoronaphthalen-2-yl)-8-oxa-22-thia-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene?
The InChIKey is RQNLKCYVDRCHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26BF8NOS/c1-17-6-10-26-24(12-17)37-29-25(13-18(2)14-27(29)47-26)46(30-21-15-19(32(3,4)5)7-11-28(21)48-31(30)37)20-8-9-22-23(16-20)34(40,41)36(44,45)35(42,43)33(22,38)39/h6-16H,1-5H3.
What are the key properties of 18-tert-butyl-4,11-dimethyl-14-(5,5,6,6,7,7,8,8-octafluoronaphthalen-2-yl)-8-oxa-22-thia-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene?
18-tert-butyl-4,11-dimethyl-14-(5,5,6,6,7,7,8,8-octafluoronaphthalen-2-yl)-8-oxa-22-thia-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene has a molecular weight of 683.47 g/mol, XLogP of 9.69, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 18-tert-butyl-4,11-dimethyl-14-(5,5,6,6,7,7,8,8-octafluoronaphthalen-2-yl)-8-oxa-22-thia-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene is sourced from PubChem (CID 174046176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).