9,31-bis[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-14,36-dithia-5,27-diazatridecacyclo[25.17.1.15,12.02,26.04,24.06,11.013,21.015,20.028,33.034,45.035,43.037,42.023,46]hexatetraconta-1(45),2,4(24),6(11),7,9,12,15,17,19,21,23(46),25,28(33),29,31,34,37,39,41,43-henicosaene

C78H44N2S2 — CID 169289674

IUPAC9,31-bis[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-14,36-dithia-5,27-diazatridecacyclo[25.17.1.15,12.02,26.04,24.06,11.013,21.015,20.028,33.034,45.035,43.037,42.023,46]hexatetraconta-1(45),2,4(24),6(11),7,9,12,15,17,19,21,23(46),25,28(33),29,31,34,37,39,41,43-henicosaene
SMILES[2H]c1c([2H])c([2H])c(-c2cc(-c3ccc4c(c3)c3c5sc6ccccc6c5cc5c6cc7c(cc6n4c53)c3cc4c5ccccc5sc4c4c5cc(-c6cc(-c8c([2H])c([2H])c([2H])c([2H])c8[2H])cc(-c8c([2H])c([2H])c([2H])c([2H])c8[2H])c6)ccc5n7c34)cc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2)c([2H])c1[2H]
InChIInChI=1S/C78H44N2S2/c1-5-17-45(18-6-1)51-33-52(46-19-7-2-8-20-46)36-55(35-51)49-29-31-67-65(39-49)73-75-61(41-63-57-25-13-15-27-71(57)81-77(63)73)59-44-70-60(43-69(59)79(67)75)62-42-64-58-26-14-16-28-72(58)82-78(64)74-66-40-50(30-32-68(66)80(70)76(62)74)56-37-53(47-21-9-3-10-22-47)34-54(38-56)48-23-11-4-12-24-48/h1-44H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,17D,18D,19D,20D,21D,22D,23D,24D
InChIKeyRCCNBZLTURXSAH-MGGQDGJGSA-N
MW1093.48 g/mol
LogP22.72
Rot. Bonds6

About 9,31-bis[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-14,36-dithia-5,27-diazatridecacyclo[25.17.1.15,12.02,26.04,24.06,11.013,21.015,20.028,33.034,45.035,43.037,42.023,46]hexatetraconta-1(45),2,4(24),6(11),7,9,12,15,17,19,21,23(46),25,28(33),29,31,34,37,39,41,43-henicosaene

9,31-bis[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-14,36-dithia-5,27-diazatridecacyclo[25.17.1.15,12.02,26.04,24.06,11.013,21.015,20.028,33.034,45.035,43.037,42.023,46]hexatetraconta-1(45),2,4(24),6(11),7,9,12,15,17,19,21,23(46),25,28(33),29,31,34,37,39,41,43-henicosaene (PubChem CID 169289674) has the molecular formula C78H44N2S2 and a molecular weight of 1093.48 g/mol. Its IUPAC name is 9,31-bis[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-14,36-dithia-5,27-diazatridecacyclo[25.17.1.15,12.02,26.04,24.06,11.013,21.015,20.028,33.034,45.035,43.037,42.023,46]hexatetraconta-1(45),2,4(24),6(11),7,9,12,15,17,19,21,23(46),25,28(33),29,31,34,37,39,41,43-henicosaene.

Molecular Properties

Compound Name9,31-bis[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-14,36-dithia-5,27-diazatridecacyclo[25.17.1.15,12.02,26.04,24.06,11.013,21.015,20.028,33.034,45.035,43.037,42.023,46]hexatetraconta-1(45),2,4(24),6(11),7,9,12,15,17,19,21,23(46),25,28(33),29,31,34,37,39,41,43-henicosaene
PubChem CID169289674
Molecular FormulaC78H44N2S2
Molecular Weight1093.48 g/mol
Exact Mass1092.42
IUPAC Name9,31-bis[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-14,36-dithia-5,27-diazatridecacyclo[25.17.1.15,12.02,26.04,24.06,11.013,21.015,20.028,33.034,45.035,43.037,42.023,46]hexatetraconta-1(45),2,4(24),6(11),7,9,12,15,17,19,21,23(46),25,28(33),29,31,34,37,39,41,43-henicosaene
SMILES[2H]c1c([2H])c([2H])c(-c2cc(-c3ccc4c(c3)c3c5sc6ccccc6c5cc5c6cc7c(cc6n4c53)c3cc4c5ccccc5sc4c4c5cc(-c6cc(-c8c([2H])c([2H])c([2H])c([2H])c8[2H])cc(-c8c([2H])c([2H])c([2H])c([2H])c8[2H])c6)ccc5n7c34)cc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2)c([2H])c1[2H]
InChIInChI=1S/C78H44N2S2/c1-5-17-45(18-6-1)51-33-52(46-19-7-2-8-20-46)36-55(35-51)49-29-31-67-65(39-49)73-75-61(41-63-57-25-13-15-27-71(57)81-77(63)73)59-44-70-60(43-69(59)79(67)75)62-42-64-58-26-14-16-28-72(58)82-78(64)74-66-40-50(30-32-68(66)80(70)76(62)74)56-37-53(47-21-9-3-10-22-47)34-54(38-56)48-23-11-4-12-24-48/h1-44H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,17D,18D,19D,20D,21D,22D,23D,24D
InChIKeyRCCNBZLTURXSAH-MGGQDGJGSA-N
XLogP22.72
TPSA8.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001093.48
LogP ≤ 522.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 9,31-bis[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-14,36-dithia-5,27-diazatridecacyclo[25.17.1.15,12.02,26.04,24.06,11.013,21.015,20.028,33.034,45.035,43.037,42.023,46]hexatetraconta-1(45),2,4(24),6(11),7,9,12,15,17,19,21,23(46),25,28(33),29,31,34,37,39,41,43-henicosaene with MolForge

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Related Compounds

23-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-29-thia-5,20-diazaundecacyclo[18.17.1.15,12.02,19.04,17.06,11.021,26.027,38.028,36.030,35.016,39]nonatriaconta-1(38),2(19),3,6,8,10,12(39),13,15,17,21(26),22,24,27,30,32,34,36-octadecaene
CID 169289544
9,31-bis(2,4-diphenylphenyl)-14,36-dithia-5,27-diazatridecacyclo[25.17.1.15,12.02,26.04,24.06,11.013,21.015,20.028,33.034,45.035,43.037,42.023,46]hexatetraconta-1(45),2,4(24),6(11),7,9,12,15,17,19,21,23(46),25,28(33),29,31,34,37,39,41,43-henicosaene
CID 169289558
9,31-bis(4-tert-butyl-2,6-diphenylphenyl)-14,36-dithia-5,27-diazatridecacyclo[25.17.1.15,12.02,26.04,24.06,11.013,21.015,20.028,33.034,45.035,43.037,42.023,46]hexatetraconta-1(45),2,4(24),6(11),7,9,12,15,17,19,21,23(46),25,28(33),29,31,34,37,39,41,43-henicosaene
CID 169289642
3,25-dideuterio-8,30-bis(3,5-ditert-butylphenyl)-14,36-dithia-5,27-diazatridecacyclo[25.17.1.15,12.02,26.04,24.06,11.013,21.015,20.028,33.034,45.035,43.037,42.023,46]hexatetraconta-1(45),2,4(24),6(11),7,9,12,15,17,19,21,23(46),25,28(33),29,31,34,37,39,41,43-henicosaene
CID 169289661
6-bromo-9-(2,3,4,5,6-pentadeuteriophenyl)-12-phenyl-[1]benzothiolo[3,2-a]carbazole
CID 140873170
9-(3-tert-butylcarbazol-9-yl)-31-(3,6-ditert-butylcarbazol-9-yl)-14,36-dithia-5,27-diazatridecacyclo[25.17.1.15,12.02,26.04,24.06,11.013,21.015,20.028,33.034,45.035,43.037,42.023,46]hexatetraconta-1(45),2(26),3,6(11),7,9,12,15,17,19,21,23(46),24,28(33),29,31,34,37,39,41,43-henicosaene
CID 169289746
16-dibenzothiophen-3-yl-21-thia-10,12-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2,4,6,8,10,13(18),14,16,19,22,24,26,28-tetradecaene
CID 118616199
3-[10-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzothiophene
CID 176777552
22,44-bis[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-10,32-dithia-5,27-diazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.09,17.011,16.028,40.031,39.033,38.041,45.023,46]hexatetraconta-1(44),2,4(24),6(18),7,9(17),11,13,15,19(46),20,22,25,28(40),29,31(39),33,35,37,41(45),42-henicosaene
CID 169289546
5,20-di(dibenzothiophen-4-yl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10,12,14,16,18(23),19,21,25,27,29-pentadecaene
CID 154591247
10-dibenzothiophen-2-yl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene
CID 135298403
2-[3,6-bis(2,3,4,5,6-pentadeuteriophenyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]-3,5,6-tris(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)benzene-1,4-dicarbonitrile
CID 176774176

Frequently Asked Questions

What is the IUPAC name of 9,31-bis[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-14,36-dithia-5,27-diazatridecacyclo[25.17.1.15,12.02,26.04,24.06,11.013,21.015,20.028,33.034,45.035,43.037,42.023,46]hexatetraconta-1(45),2,4(24),6(11),7,9,12,15,17,19,21,23(46),25,28(33),29,31,34,37,39,41,43-henicosaene?
The IUPAC name of 9,31-bis[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-14,36-dithia-5,27-diazatridecacyclo[25.17.1.15,12.02,26.04,24.06,11.013,21.015,20.028,33.034,45.035,43.037,42.023,46]hexatetraconta-1(45),2,4(24),6(11),7,9,12,15,17,19,21,23(46),25,28(33),29,31,34,37,39,41,43-henicosaene (CID 169289674) is 9,31-bis[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-14,36-dithia-5,27-diazatridecacyclo[25.17.1.15,12.02,26.04,24.06,11.013,21.015,20.028,33.034,45.035,43.037,42.023,46]hexatetraconta-1(45),2,4(24),6(11),7,9,12,15,17,19,21,23(46),25,28(33),29,31,34,37,39,41,43-henicosaene.
What is the SMILES notation for 9,31-bis[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-14,36-dithia-5,27-diazatridecacyclo[25.17.1.15,12.02,26.04,24.06,11.013,21.015,20.028,33.034,45.035,43.037,42.023,46]hexatetraconta-1(45),2,4(24),6(11),7,9,12,15,17,19,21,23(46),25,28(33),29,31,34,37,39,41,43-henicosaene?
The canonical SMILES for 9,31-bis[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-14,36-dithia-5,27-diazatridecacyclo[25.17.1.15,12.02,26.04,24.06,11.013,21.015,20.028,33.034,45.035,43.037,42.023,46]hexatetraconta-1(45),2,4(24),6(11),7,9,12,15,17,19,21,23(46),25,28(33),29,31,34,37,39,41,43-henicosaene is [2H]c1c([2H])c([2H])c(-c2cc(-c3ccc4c(c3)c3c5sc6ccccc6c5cc5c6cc7c(cc6n4c53)c3cc4c5ccccc5sc4c4c5cc(-c6cc(-c8c([2H])c([2H])c([2H])c([2H])c8[2H])cc(-c8c([2H])c([2H])c([2H])c([2H])c8[2H])c6)ccc5n7c34)cc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2)c([2H])c1[2H].
What is the InChIKey of 9,31-bis[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-14,36-dithia-5,27-diazatridecacyclo[25.17.1.15,12.02,26.04,24.06,11.013,21.015,20.028,33.034,45.035,43.037,42.023,46]hexatetraconta-1(45),2,4(24),6(11),7,9,12,15,17,19,21,23(46),25,28(33),29,31,34,37,39,41,43-henicosaene?
The InChIKey is RCCNBZLTURXSAH-MGGQDGJGSA-N. The full InChI is InChI=1S/C78H44N2S2/c1-5-17-45(18-6-1)51-33-52(46-19-7-2-8-20-46)36-55(35-51)49-29-31-67-65(39-49)73-75-61(41-63-57-25-13-15-27-71(57)81-77(63)73)59-44-70-60(43-69(59)79(67)75)62-42-64-58-26-14-16-28-72(58)82-78(64)74-66-40-50(30-32-68(66)80(70)76(62)74)56-37-53(47-21-9-3-10-22-47)34-54(38-56)48-23-11-4-12-24-48/h1-44H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,17D,18D,19D,20D,21D,22D,23D,24D.
What are the key properties of 9,31-bis[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-14,36-dithia-5,27-diazatridecacyclo[25.17.1.15,12.02,26.04,24.06,11.013,21.015,20.028,33.034,45.035,43.037,42.023,46]hexatetraconta-1(45),2,4(24),6(11),7,9,12,15,17,19,21,23(46),25,28(33),29,31,34,37,39,41,43-henicosaene?
9,31-bis[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-14,36-dithia-5,27-diazatridecacyclo[25.17.1.15,12.02,26.04,24.06,11.013,21.015,20.028,33.034,45.035,43.037,42.023,46]hexatetraconta-1(45),2,4(24),6(11),7,9,12,15,17,19,21,23(46),25,28(33),29,31,34,37,39,41,43-henicosaene has a molecular weight of 1093.48 g/mol, XLogP of 22.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,31-bis[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-14,36-dithia-5,27-diazatridecacyclo[25.17.1.15,12.02,26.04,24.06,11.013,21.015,20.028,33.034,45.035,43.037,42.023,46]hexatetraconta-1(45),2,4(24),6(11),7,9,12,15,17,19,21,23(46),25,28(33),29,31,34,37,39,41,43-henicosaene is sourced from PubChem (CID 169289674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).