4,5-bis(2-phenylethylsulfanyl)benzene-1,2-dicarbonitrile;4,5-dichlorobenzene-1,2-dicarbonitrile;6,7,15,16,24,25,33,34-octakis(2-phenylethylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;propylbenzene

C137H116Cl2N12S10 — CID 160671056

About 4,5-bis(2-phenylethylsulfanyl)benzene-1,2-dicarbonitrile;4,5-dichlorobenzene-1,2-dicarbonitrile;6,7,15,16,24,25,33,34-octakis(2-phenylethylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;propylbenzene

4,5-bis(2-phenylethylsulfanyl)benzene-1,2-dicarbonitrile;4,5-dichlorobenzene-1,2-dicarbonitrile;6,7,15,16,24,25,33,34-octakis(2-phenylethylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;propylbenzene (PubChem CID 160671056) has the molecular formula C137H116Cl2N12S10 and a molecular weight of 2322.09 g/mol. Its IUPAC name is 4,5-bis(2-phenylethylsulfanyl)benzene-1,2-dicarbonitrile;4,5-dichlorobenzene-1,2-dicarbonitrile;6,7,15,16,24,25,33,34-octakis(2-phenylethylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;propylbenzene.

Molecular Properties

• Compound Name: 4,5-bis(2-phenylethylsulfanyl)benzene-1,2-dicarbonitrile;4,5-dichlorobenzene-1,2-dicarbonitrile;6,7,15,16,24,25,33,34-octakis(2-phenylethylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;propylbenzene
• PubChem CID: 160671056
• Molecular Formula: C137H116Cl2N12S10
• Molecular Weight: 2322.09 g/mol
• Exact Mass: 2318.60
• IUPAC Name: 4,5-bis(2-phenylethylsulfanyl)benzene-1,2-dicarbonitrile;4,5-dichlorobenzene-1,2-dicarbonitrile;6,7,15,16,24,25,33,34-octakis(2-phenylethylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;propylbenzene
• SMILES: CCCc1ccccc1.N#Cc1cc(Cl)c(Cl)cc1C#N.N#Cc1cc(SCCc2ccccc2)c(SCCc2ccccc2)cc1C#N.c1ccc(CCSc2cc3c(cc2SCCc2ccccc2)-c2nc-3nc3[nH]c(nc4nc(nc5[nH]c(n2)c2cc(SCCc6ccccc6)c(SCCc6ccccc6)cc52)-c2cc(SCCc5ccccc5)c(SCCc5ccccc5)cc2-4)c2cc(SCCc4ccccc4)c(SCCc4ccccc4)cc32)cc1
• InChI: InChI=1S/C96H82N8S8.C24H20N2S2.C9H12.C8H2Cl2N2/c1-9-25-65(26-10-1)41-49-105-81-57-73-74(58-82(81)106-50-42-66-27-11-2-12-28-66)90-97-89(73)101-91-75-59-83(107-51-43-67-29-13-3-14-30-67)84(108-52-44-68-31-15-4-16-32-68)60-76(75)93(98-91)103-95-79-63-87(111-55-47-71-37-21-7-22-38-71)88(112-56-48-72-39-23-8-24-40-72)64-80(79)96(100-95)104-94-78-62-86(110-54-46-70-35-19-6-20-36-70)85(61-77(78)92(99-94)102-90)109-53-45-69-33-17-5-18-34-69;25-17-21-15-23(27-13-11-19-7-3-1-4-8-19)24(16-22(21)18-26)28-14-12-20-9-5-2-6-10-20;1-2-6-9-7-4-3-5-8-9;9-7-1-5(3-11)6(4-12)2-8(7)10/h1-40,57-64H,41-56H2,(H2,97,98,99,100,101,102,103,104);1-10,15-16H,11-14H2;3-5,7-8H,2,6H2,1H3;1-2H
• InChIKey: RMXYTFCGFLQJQW-UHFFFAOYSA-N
• XLogP: 37.02
• TPSA: 204.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 42
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2322.09
LogP ≤ 5	37.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 4,5-bis(2-phenylethylsulfanyl)benzene-1,2-dicarbonitrile;4,5-dichlorobenzene-1,2-dicarbonitrile;6,7,15,16,24,25,33,34-octakis(2-phenylethylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;propylbenzene?

The IUPAC name of 4,5-bis(2-phenylethylsulfanyl)benzene-1,2-dicarbonitrile;4,5-dichlorobenzene-1,2-dicarbonitrile;6,7,15,16,24,25,33,34-octakis(2-phenylethylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;propylbenzene (CID 160671056) is 4,5-bis(2-phenylethylsulfanyl)benzene-1,2-dicarbonitrile;4,5-dichlorobenzene-1,2-dicarbonitrile;6,7,15,16,24,25,33,34-octakis(2-phenylethylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;propylbenzene.

What is the SMILES notation for 4,5-bis(2-phenylethylsulfanyl)benzene-1,2-dicarbonitrile;4,5-dichlorobenzene-1,2-dicarbonitrile;6,7,15,16,24,25,33,34-octakis(2-phenylethylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;propylbenzene?

The canonical SMILES for 4,5-bis(2-phenylethylsulfanyl)benzene-1,2-dicarbonitrile;4,5-dichlorobenzene-1,2-dicarbonitrile;6,7,15,16,24,25,33,34-octakis(2-phenylethylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;propylbenzene is CCCc1ccccc1.N#Cc1cc(Cl)c(Cl)cc1C#N.N#Cc1cc(SCCc2ccccc2)c(SCCc2ccccc2)cc1C#N.c1ccc(CCSc2cc3c(cc2SCCc2ccccc2)-c2nc-3nc3[nH]c(nc4nc(nc5[nH]c(n2)c2cc(SCCc6ccccc6)c(SCCc6ccccc6)cc52)-c2cc(SCCc5ccccc5)c(SCCc5ccccc5)cc2-4)c2cc(SCCc4ccccc4)c(SCCc4ccccc4)cc32)cc1.

What is the InChIKey of 4,5-bis(2-phenylethylsulfanyl)benzene-1,2-dicarbonitrile;4,5-dichlorobenzene-1,2-dicarbonitrile;6,7,15,16,24,25,33,34-octakis(2-phenylethylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;propylbenzene?

The InChIKey is RMXYTFCGFLQJQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H82N8S8.C24H20N2S2.C9H12.C8H2Cl2N2/c1-9-25-65(26-10-1)41-49-105-81-57-73-74(58-82(81)106-50-42-66-27-11-2-12-28-66)90-97-89(73)101-91-75-59-83(107-51-43-67-29-13-3-14-30-67)84(108-52-44-68-31-15-4-16-32-68)60-76(75)93(98-91)103-95-79-63-87(111-55-47-71-37-21-7-22-38-71)88(112-56-48-72-39-23-8-24-40-72)64-80(79)96(100-95)104-94-78-62-86(110-54-46-70-35-19-6-20-36-70)85(61-77(78)92(99-94)102-90)109-53-45-69-33-17-5-18-34-69;25-17-21-15-23(27-13-11-19-7-3-1-4-8-19)24(16-22(21)18-26)28-14-12-20-9-5-2-6-10-20;1-2-6-9-7-4-3-5-8-9;9-7-1-5(3-11)6(4-12)2-8(7)10/h1-40,57-64H,41-56H2,(H2,97,98,99,100,101,102,103,104);1-10,15-16H,11-14H2;3-5,7-8H,2,6H2,1H3;1-2H.

What are the key properties of 4,5-bis(2-phenylethylsulfanyl)benzene-1,2-dicarbonitrile;4,5-dichlorobenzene-1,2-dicarbonitrile;6,7,15,16,24,25,33,34-octakis(2-phenylethylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;propylbenzene?

4,5-bis(2-phenylethylsulfanyl)benzene-1,2-dicarbonitrile;4,5-dichlorobenzene-1,2-dicarbonitrile;6,7,15,16,24,25,33,34-octakis(2-phenylethylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;propylbenzene has a molecular weight of 2322.09 g/mol, XLogP of 37.02, 42 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5-bis(2-phenylethylsulfanyl)benzene-1,2-dicarbonitrile;4,5-dichlorobenzene-1,2-dicarbonitrile;6,7,15,16,24,25,33,34-octakis(2-phenylethylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;propylbenzene is sourced from PubChem (CID 160671056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).