6-thia-30-azapentadecacyclo[33.6.6.618,25.14,30.02,34.03,31.05,13.07,12.016,29.017,26.019,24.036,41.042,47.015,48.049,54]tetrapentaconta-2(34),3(31),4,7,9,11,13,15(48),16(29),17(26),19,21,23,27,32,36,38,40,42,44,46,49,51,53-tetracosaene-27,33-dicarbonitrile

C54H27N3S — CID 171410799

IUPAC6-thia-30-azapentadecacyclo[33.6.6.618,25.14,30.02,34.03,31.05,13.07,12.016,29.017,26.019,24.036,41.042,47.015,48.049,54]tetrapentaconta-2(34),3(31),4,7,9,11,13,15(48),16(29),17(26),19,21,23,27,32,36,38,40,42,44,46,49,51,53-tetracosaene-27,33-dicarbonitrile
SMILESN#Cc1cc2c(c3c1C1c4ccccc4C3c3ccccc31)c1cc3c4ccccc4sc3c3c4c5c(c(C#N)cc4n2c13)C1c2ccccc2C5c2ccccc21
InChIInChI=1S/C54H27N3S/c55-24-26-21-39-48(50-42(26)44-29-12-1-5-16-33(29)46(50)34-17-6-2-13-30(34)44)38-23-37-28-11-9-10-20-41(28)58-54(37)52-49-40(57(39)53(38)52)22-27(25-56)43-45-31-14-3-7-18-35(31)47(51(43)49)36-19-8-4-15-32(36)45/h1-23,44-47H
InChIKeyWYQGBKICPXYJHM-UHFFFAOYSA-N
MW749.90 g/mol
LogP12.92
Rot. Bonds

About 6-thia-30-azapentadecacyclo[33.6.6.618,25.14,30.02,34.03,31.05,13.07,12.016,29.017,26.019,24.036,41.042,47.015,48.049,54]tetrapentaconta-2(34),3(31),4,7,9,11,13,15(48),16(29),17(26),19,21,23,27,32,36,38,40,42,44,46,49,51,53-tetracosaene-27,33-dicarbonitrile

6-thia-30-azapentadecacyclo[33.6.6.618,25.14,30.02,34.03,31.05,13.07,12.016,29.017,26.019,24.036,41.042,47.015,48.049,54]tetrapentaconta-2(34),3(31),4,7,9,11,13,15(48),16(29),17(26),19,21,23,27,32,36,38,40,42,44,46,49,51,53-tetracosaene-27,33-dicarbonitrile (PubChem CID 171410799) has the molecular formula C54H27N3S and a molecular weight of 749.90 g/mol. Its IUPAC name is 6-thia-30-azapentadecacyclo[33.6.6.618,25.14,30.02,34.03,31.05,13.07,12.016,29.017,26.019,24.036,41.042,47.015,48.049,54]tetrapentaconta-2(34),3(31),4,7,9,11,13,15(48),16(29),17(26),19,21,23,27,32,36,38,40,42,44,46,49,51,53-tetracosaene-27,33-dicarbonitrile.

Molecular Properties

Compound Name6-thia-30-azapentadecacyclo[33.6.6.618,25.14,30.02,34.03,31.05,13.07,12.016,29.017,26.019,24.036,41.042,47.015,48.049,54]tetrapentaconta-2(34),3(31),4,7,9,11,13,15(48),16(29),17(26),19,21,23,27,32,36,38,40,42,44,46,49,51,53-tetracosaene-27,33-dicarbonitrile
PubChem CID171410799
Molecular FormulaC54H27N3S
Molecular Weight749.90 g/mol
Exact Mass749.19
IUPAC Name6-thia-30-azapentadecacyclo[33.6.6.618,25.14,30.02,34.03,31.05,13.07,12.016,29.017,26.019,24.036,41.042,47.015,48.049,54]tetrapentaconta-2(34),3(31),4,7,9,11,13,15(48),16(29),17(26),19,21,23,27,32,36,38,40,42,44,46,49,51,53-tetracosaene-27,33-dicarbonitrile
SMILESN#Cc1cc2c(c3c1C1c4ccccc4C3c3ccccc31)c1cc3c4ccccc4sc3c3c4c5c(c(C#N)cc4n2c13)C1c2ccccc2C5c2ccccc21
InChIInChI=1S/C54H27N3S/c55-24-26-21-39-48(50-42(26)44-29-12-1-5-16-33(29)46(50)34-17-6-2-13-30(34)44)38-23-37-28-11-9-10-20-41(28)58-54(37)52-49-40(57(39)53(38)52)22-27(25-56)43-45-31-14-3-7-18-35(31)47(51(43)49)36-19-8-4-15-32(36)45/h1-23,44-47H
InChIKeyWYQGBKICPXYJHM-UHFFFAOYSA-N
XLogP12.92
TPSA51.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.90
LogP ≤ 512.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-thia-30-azapentadecacyclo[33.6.6.618,25.14,30.02,34.03,31.05,13.07,12.016,29.017,26.019,24.036,41.042,47.015,48.049,54]tetrapentaconta-2(34),3(31),4,7,9,11,13,15(48),16(29),17(26),19,21,23,27,32,36,38,40,42,44,46,49,51,53-tetracosaene-27,33-dicarbonitrile with MolForge

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Related Compounds

6-carbazol-9-yl-23-azatridecacyclo[26.6.6.611,18.14,23.02,27.03,24.09,22.010,19.012,17.029,34.035,40.08,41.042,47]heptatetraconta-2(27),3(24),4(41),5,7,9(22),10(19),12,14,16,20,25,29,31,33,35,37,39,42,44,46-henicosaene-20,26-dicarbonitrile
CID 164528834
12-oxo-13-oxa-31-azapentadecacyclo[34.6.6.619,26.14,31.02,35.03,32.05,14.06,11.017,30.018,27.020,25.037,42.043,48.016,49.050,55]pentapentaconta-2(35),3(32),4(49),5(14),6,8,10,15,17(30),18(27),20,22,24,28,33,37,39,41,43,45,47,50,52,54-tetracosaene-28,34-dicarbonitrile
CID 164528820
31-azapentadecacyclo[34.6.6.619,26.14,31.15,15.18,12.02,35.03,32.017,30.018,27.020,25.037,42.043,48.016,49.050,55]heptapentaconta-2(35),3(32),4(49),5(56),8(57),9,11,15,17(30),18(27),20,22,24,28,33,37,39,41,43,45,47,50,52,54-tetracosaene-28,34-dicarbonitrile
CID 164529071
45-azanonadecacyclo[48.6.6.14,23.02,49.03,46.06,22.07,14.08,13.014,21.015,20.024,44.025,41.026,33.027,32.033,40.034,39.051,56.057,62.045,63]trihexaconta-2(49),3(46),4,6(22),8,10,12,15,17,19,23(63),24(44),25(41),27,29,31,34,36,38,42,47,51,53,55,57,59,61-heptacosaene-42,48-dicarbonitrile
CID 164528644
6-(20,26-diisocyano-23-azatridecacyclo[26.6.6.611,18.14,23.02,27.03,24.09,22.010,19.012,17.029,34.035,40.08,41.042,47]heptatetraconta-2(27),3(24),4(41),5,7,9(22),10(19),12,14,16,20,25,29,31,33,35,37,39,42,44,46-henicosaen-6-yl)-23-azatridecacyclo[26.6.6.611,18.14,23.02,27.03,24.09,22.010,19.012,17.029,34.035,40.08,41.042,47]heptatetraconta-2(27),3(24),4(41),5,7,9(22),10(19),12,14,16,20,25,29,31,33,35,37,39,42,44,46-henicosaene-20,26-dicarbonitrile
CID 171411060
33-tert-butyl-16,39-diazaoctadecacyclo[42.6.6.621,28.14,39.116,31.02,43.03,40.05,10.013,38.015,36.017,30.020,29.022,27.045,50.051,56.012,57.035,58.059,64]tetrahexaconta-2(43),3(40),4(57),5,7,9,11,13(38),14,17(30),18,20(29),22,24,26,31,33,35(58),36,41,45,47,49,51,53,55,59,61,63-nonacosaene-19-carbonitrile
CID 176770789
13-tert-butyl-18-oxo-17,36-diazaheptadecacyclo[39.6.6.624,31.14,36.16,10.02,40.03,37.05,19.011,16.022,35.023,32.025,30.042,47.048,53.017,61.021,54.055,60]henhexaconta-2(40),3(37),4(54),5(19),6,8,10(61),11(16),12,14,20,22(35),23(32),25,27,29,33,38,42,44,46,48,50,52,55,57,59-heptacosaene-33,39-dicarbonitrile
CID 171410730
5,7-bis(2,3,4,5,6-pentadeuteriophenyl)-23-azatridecacyclo[26.6.6.611,18.14,23.02,27.03,24.09,22.010,19.012,17.029,34.035,40.08,41.042,47]heptatetraconta-2(27),3(24),4(41),5,7,9(22),10(19),12,14,16,20,25,29,31,33,35,37,39,42,44,46-henicosaene-20,26-dicarbonitrile
CID 171410773
5,7-bis(naphtho[3,2-b][1]benzofuran-11-yl)-23-azatridecacyclo[26.6.6.611,18.14,23.02,27.03,24.09,22.010,19.012,17.029,34.035,40.08,41.042,47]heptatetraconta-2(27),3(24),4(41),5,7,9(22),10(19),12,14,16,20,25,29,31,33,35,37,39,42,44,46-henicosaene-20,26-dicarbonitrile
CID 171411027
22,62-diazaoctacosacyclo[65.7.6.610,17.627,34.14,40.17,37.02,66.03,63.06,39.08,21.09,18.011,16.023,36.026,35.028,33.041,61.042,58.043,50.044,49.050,57.051,56.067,74.068,73.075,80.022,82.062,81.083,88.089,94]tetranonaconta-2(66),3(63),4,6,8(21),9(18),11,13,15,19,23(36),24,26(35),28,30,32,37(82),38,40(81),41(61),42(58),44,46,48,51,53,55,59,64,68,70,72,75,77,79,83,85,87,89,91,93-hentetracontaene-19,25,59,65-tetracarbonitrile
CID 167115171
27-oxo-7-oxa-31-azapentadecacyclo[34.6.6.619,26.14,31.02,35.03,32.06,14.08,13.016,30.018,28.020,25.037,42.043,48.015,49.050,55]pentapentaconta-2(35),3(32),4,6(14),8,10,12,15(49),16,18(28),20,22,24,29,33,37,39,41,43,45,47,50,52,54-tetracosaene-34-carbonitrile
CID 171410748
38-isocyano-6,29-diphenyl-12,35-diazaheptadecacyclo[38.6.6.617,24.14,35.112,27.02,39.03,36.09,34.011,32.013,26.016,25.018,23.041,46.047,52.08,53.031,54.055,60]hexaconta-2(39),3(36),4,6,8(53),9,11(32),13(26),14,16(25),18,20,22,27,29,31(54),33,37,41,43,45,47,49,51,55,57,59-heptacosaene-15-carbonitrile
CID 176770685

Frequently Asked Questions

What is the IUPAC name of 6-thia-30-azapentadecacyclo[33.6.6.618,25.14,30.02,34.03,31.05,13.07,12.016,29.017,26.019,24.036,41.042,47.015,48.049,54]tetrapentaconta-2(34),3(31),4,7,9,11,13,15(48),16(29),17(26),19,21,23,27,32,36,38,40,42,44,46,49,51,53-tetracosaene-27,33-dicarbonitrile?
The IUPAC name of 6-thia-30-azapentadecacyclo[33.6.6.618,25.14,30.02,34.03,31.05,13.07,12.016,29.017,26.019,24.036,41.042,47.015,48.049,54]tetrapentaconta-2(34),3(31),4,7,9,11,13,15(48),16(29),17(26),19,21,23,27,32,36,38,40,42,44,46,49,51,53-tetracosaene-27,33-dicarbonitrile (CID 171410799) is 6-thia-30-azapentadecacyclo[33.6.6.618,25.14,30.02,34.03,31.05,13.07,12.016,29.017,26.019,24.036,41.042,47.015,48.049,54]tetrapentaconta-2(34),3(31),4,7,9,11,13,15(48),16(29),17(26),19,21,23,27,32,36,38,40,42,44,46,49,51,53-tetracosaene-27,33-dicarbonitrile.
What is the SMILES notation for 6-thia-30-azapentadecacyclo[33.6.6.618,25.14,30.02,34.03,31.05,13.07,12.016,29.017,26.019,24.036,41.042,47.015,48.049,54]tetrapentaconta-2(34),3(31),4,7,9,11,13,15(48),16(29),17(26),19,21,23,27,32,36,38,40,42,44,46,49,51,53-tetracosaene-27,33-dicarbonitrile?
The canonical SMILES for 6-thia-30-azapentadecacyclo[33.6.6.618,25.14,30.02,34.03,31.05,13.07,12.016,29.017,26.019,24.036,41.042,47.015,48.049,54]tetrapentaconta-2(34),3(31),4,7,9,11,13,15(48),16(29),17(26),19,21,23,27,32,36,38,40,42,44,46,49,51,53-tetracosaene-27,33-dicarbonitrile is N#Cc1cc2c(c3c1C1c4ccccc4C3c3ccccc31)c1cc3c4ccccc4sc3c3c4c5c(c(C#N)cc4n2c13)C1c2ccccc2C5c2ccccc21.
What is the InChIKey of 6-thia-30-azapentadecacyclo[33.6.6.618,25.14,30.02,34.03,31.05,13.07,12.016,29.017,26.019,24.036,41.042,47.015,48.049,54]tetrapentaconta-2(34),3(31),4,7,9,11,13,15(48),16(29),17(26),19,21,23,27,32,36,38,40,42,44,46,49,51,53-tetracosaene-27,33-dicarbonitrile?
The InChIKey is WYQGBKICPXYJHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H27N3S/c55-24-26-21-39-48(50-42(26)44-29-12-1-5-16-33(29)46(50)34-17-6-2-13-30(34)44)38-23-37-28-11-9-10-20-41(28)58-54(37)52-49-40(57(39)53(38)52)22-27(25-56)43-45-31-14-3-7-18-35(31)47(51(43)49)36-19-8-4-15-32(36)45/h1-23,44-47H.
What are the key properties of 6-thia-30-azapentadecacyclo[33.6.6.618,25.14,30.02,34.03,31.05,13.07,12.016,29.017,26.019,24.036,41.042,47.015,48.049,54]tetrapentaconta-2(34),3(31),4,7,9,11,13,15(48),16(29),17(26),19,21,23,27,32,36,38,40,42,44,46,49,51,53-tetracosaene-27,33-dicarbonitrile?
6-thia-30-azapentadecacyclo[33.6.6.618,25.14,30.02,34.03,31.05,13.07,12.016,29.017,26.019,24.036,41.042,47.015,48.049,54]tetrapentaconta-2(34),3(31),4,7,9,11,13,15(48),16(29),17(26),19,21,23,27,32,36,38,40,42,44,46,49,51,53-tetracosaene-27,33-dicarbonitrile has a molecular weight of 749.90 g/mol, XLogP of 12.92, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-thia-30-azapentadecacyclo[33.6.6.618,25.14,30.02,34.03,31.05,13.07,12.016,29.017,26.019,24.036,41.042,47.015,48.049,54]tetrapentaconta-2(34),3(31),4,7,9,11,13,15(48),16(29),17(26),19,21,23,27,32,36,38,40,42,44,46,49,51,53-tetracosaene-27,33-dicarbonitrile is sourced from PubChem (CID 171410799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).