10-phenyl-28-thia-1,10-diazanonacyclo[17.13.1.02,14.03,11.04,9.015,33.020,32.021,29.022,27]tritriaconta-2(14),3(11),4,6,8,12,15(33),16,18,20(32),21(29),22,24,26,30-pentadecaene

C36H20N2S — CID 171084621

IUPAC10-phenyl-28-thia-1,10-diazanonacyclo[17.13.1.02,14.03,11.04,9.015,33.020,32.021,29.022,27]tritriaconta-2(14),3(11),4,6,8,12,15(33),16,18,20(32),21(29),22,24,26,30-pentadecaene
SMILESc1ccc(-n2c3ccccc3c3c2ccc2c4cccc5c6c7c(ccc6n(c45)c23)sc2ccccc27)cc1
InChIInChI=1S/C36H20N2S/c1-2-9-21(10-3-1)37-27-15-6-4-11-24(27)33-29(37)18-17-23-22-13-8-14-26-32-28(38(35(22)26)36(23)33)19-20-31-34(32)25-12-5-7-16-30(25)39-31/h1-20H
InChIKeyJSUGLTRSEKHMDB-UHFFFAOYSA-N
MW512.64 g/mol
LogP10.30
Rot. Bonds1

About 10-phenyl-28-thia-1,10-diazanonacyclo[17.13.1.02,14.03,11.04,9.015,33.020,32.021,29.022,27]tritriaconta-2(14),3(11),4,6,8,12,15(33),16,18,20(32),21(29),22,24,26,30-pentadecaene

10-phenyl-28-thia-1,10-diazanonacyclo[17.13.1.02,14.03,11.04,9.015,33.020,32.021,29.022,27]tritriaconta-2(14),3(11),4,6,8,12,15(33),16,18,20(32),21(29),22,24,26,30-pentadecaene (PubChem CID 171084621) has the molecular formula C36H20N2S and a molecular weight of 512.64 g/mol. Its IUPAC name is 10-phenyl-28-thia-1,10-diazanonacyclo[17.13.1.02,14.03,11.04,9.015,33.020,32.021,29.022,27]tritriaconta-2(14),3(11),4,6,8,12,15(33),16,18,20(32),21(29),22,24,26,30-pentadecaene.

Molecular Properties

Compound Name10-phenyl-28-thia-1,10-diazanonacyclo[17.13.1.02,14.03,11.04,9.015,33.020,32.021,29.022,27]tritriaconta-2(14),3(11),4,6,8,12,15(33),16,18,20(32),21(29),22,24,26,30-pentadecaene
PubChem CID171084621
Molecular FormulaC36H20N2S
Molecular Weight512.64 g/mol
Exact Mass512.13
IUPAC Name10-phenyl-28-thia-1,10-diazanonacyclo[17.13.1.02,14.03,11.04,9.015,33.020,32.021,29.022,27]tritriaconta-2(14),3(11),4,6,8,12,15(33),16,18,20(32),21(29),22,24,26,30-pentadecaene
SMILESc1ccc(-n2c3ccccc3c3c2ccc2c4cccc5c6c7c(ccc6n(c45)c23)sc2ccccc27)cc1
InChIInChI=1S/C36H20N2S/c1-2-9-21(10-3-1)37-27-15-6-4-11-24(27)33-29(37)18-17-23-22-13-8-14-26-32-28(38(35(22)26)36(23)33)19-20-31-34(32)25-12-5-7-16-30(25)39-31/h1-20H
InChIKeyJSUGLTRSEKHMDB-UHFFFAOYSA-N
XLogP10.30
TPSA9.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.64
LogP ≤ 510.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 10-phenyl-28-thia-1,10-diazanonacyclo[17.13.1.02,14.03,11.04,9.015,33.020,32.021,29.022,27]tritriaconta-2(14),3(11),4,6,8,12,15(33),16,18,20(32),21(29),22,24,26,30-pentadecaene with MolForge

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Related Compounds

25-(4-phenylphenyl)-39-thia-20,25-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.024,32.026,31.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22,24(32),26,28,30,34(38),35-octadecaene;31-(4-phenylphenyl)-39-thia-20,31-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.024,32.025,30.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22,24(32),25,27,29,34(38),35-octadecaene;23-phenyl-39-thia-20,23-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.022,30.024,29.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22(30),24,26,28,31,34(38),35-octadecaene;29-phenyl-39-thia-20,29-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.022,30.023,28.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22(30),23,25,27,31,34(38),35-octadecaene
CID 162075736
25-(4-phenylphenyl)-39-thia-20,25-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.024,32.026,31.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22,24(32),26,28,30,34(38),35-octadecaene
CID 139574916
14-[4-[4-[4-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]phenyl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 167193395
14-phenyl-5,14,27,41-tetrazapentadecacyclo[25.22.1.15,19.130,34.02,26.04,24.06,18.07,15.08,13.028,45.029,42.035,40.046,50.023,52.041,51]dopentaconta-1(49),2,4(24),6(18),7(15),8,10,12,16,19(52),20,22,25,28(45),29(42),30,32,34(51),35,37,39,43,46(50),47-tetracosaene
CID 155308708
14,22-diphenyl-9-thia-14,22-diazahexacyclo[11.10.0.02,10.03,8.015,23.016,21]tricosa-1(13),2(10),3,5,7,11,15(23),16,18,20-decaene
CID 118203573
14-phenyl-18-(14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene
CID 122593675
5-phenyl-12-[8-(5-phenylindolo[3,2-c]carbazol-12-yl)dibenzothiophen-2-yl]indolo[3,2-c]carbazole
CID 170394006
10-phenyl-1,10-diazaoctacyclo[16.10.2.02,14.03,11.04,9.015,29.022,30.023,28]triaconta-2(14),3(11),4,6,8,12,15(29),16,18(30),19,21,23,25,27-tetradecaene
CID 171084604
23-dibenzothiophen-1-yl-12-phenyl-12,23-diazahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene
CID 122465477
29-(4,6-diphenyl-1,3,5-triazin-2-yl)-39-thia-1,29-diazadecacyclo[18.17.1.16,9.02,7.08,13.014,19.024,38.025,37.028,36.030,35]nonatriaconta-2(7),3,5,8(13),9,11,14,16,18,20(38),21,23,25(37),26,28(36),30,32,34-octadecaene
CID 139575166
14,36-diphenyl-3,25-di(propan-2-yl)-5,14,27,36-tetrazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.07,15.08,13.028,40.029,37.030,35.041,45.023,46]hexatetraconta-1(44),2,4(24),6(18),7(15),8,10,12,16,19(46),20,22,25,28(40),29(37),30,32,34,38,41(45),42-henicosaene
CID 146512287
14-[4-[4-[3-(3-phenylphenyl)carbazol-9-yl]phenyl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 167193582

Frequently Asked Questions

What is the IUPAC name of 10-phenyl-28-thia-1,10-diazanonacyclo[17.13.1.02,14.03,11.04,9.015,33.020,32.021,29.022,27]tritriaconta-2(14),3(11),4,6,8,12,15(33),16,18,20(32),21(29),22,24,26,30-pentadecaene?
The IUPAC name of 10-phenyl-28-thia-1,10-diazanonacyclo[17.13.1.02,14.03,11.04,9.015,33.020,32.021,29.022,27]tritriaconta-2(14),3(11),4,6,8,12,15(33),16,18,20(32),21(29),22,24,26,30-pentadecaene (CID 171084621) is 10-phenyl-28-thia-1,10-diazanonacyclo[17.13.1.02,14.03,11.04,9.015,33.020,32.021,29.022,27]tritriaconta-2(14),3(11),4,6,8,12,15(33),16,18,20(32),21(29),22,24,26,30-pentadecaene.
What is the SMILES notation for 10-phenyl-28-thia-1,10-diazanonacyclo[17.13.1.02,14.03,11.04,9.015,33.020,32.021,29.022,27]tritriaconta-2(14),3(11),4,6,8,12,15(33),16,18,20(32),21(29),22,24,26,30-pentadecaene?
The canonical SMILES for 10-phenyl-28-thia-1,10-diazanonacyclo[17.13.1.02,14.03,11.04,9.015,33.020,32.021,29.022,27]tritriaconta-2(14),3(11),4,6,8,12,15(33),16,18,20(32),21(29),22,24,26,30-pentadecaene is c1ccc(-n2c3ccccc3c3c2ccc2c4cccc5c6c7c(ccc6n(c45)c23)sc2ccccc27)cc1.
What is the InChIKey of 10-phenyl-28-thia-1,10-diazanonacyclo[17.13.1.02,14.03,11.04,9.015,33.020,32.021,29.022,27]tritriaconta-2(14),3(11),4,6,8,12,15(33),16,18,20(32),21(29),22,24,26,30-pentadecaene?
The InChIKey is JSUGLTRSEKHMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H20N2S/c1-2-9-21(10-3-1)37-27-15-6-4-11-24(27)33-29(37)18-17-23-22-13-8-14-26-32-28(38(35(22)26)36(23)33)19-20-31-34(32)25-12-5-7-16-30(25)39-31/h1-20H.
What are the key properties of 10-phenyl-28-thia-1,10-diazanonacyclo[17.13.1.02,14.03,11.04,9.015,33.020,32.021,29.022,27]tritriaconta-2(14),3(11),4,6,8,12,15(33),16,18,20(32),21(29),22,24,26,30-pentadecaene?
10-phenyl-28-thia-1,10-diazanonacyclo[17.13.1.02,14.03,11.04,9.015,33.020,32.021,29.022,27]tritriaconta-2(14),3(11),4,6,8,12,15(33),16,18,20(32),21(29),22,24,26,30-pentadecaene has a molecular weight of 512.64 g/mol, XLogP of 10.30, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-phenyl-28-thia-1,10-diazanonacyclo[17.13.1.02,14.03,11.04,9.015,33.020,32.021,29.022,27]tritriaconta-2(14),3(11),4,6,8,12,15(33),16,18,20(32),21(29),22,24,26,30-pentadecaene is sourced from PubChem (CID 171084621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).