6,7-bis[[3-(dimethylamino)phenyl]sulfanyl]-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-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecaene-5-carboxylic acid

C49H38N10O2S2 — CID 136594531

About 6,7-bis[[3-(dimethylamino)phenyl]sulfanyl]-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-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecaene-5-carboxylic acid

6,7-bis[[3-(dimethylamino)phenyl]sulfanyl]-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-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecaene-5-carboxylic acid (PubChem CID 136594531) has the molecular formula C49H38N10O2S2 and a molecular weight of 863.05 g/mol. Its IUPAC name is 6,7-bis[[3-(dimethylamino)phenyl]sulfanyl]-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-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecaene-5-carboxylic acid.

Molecular Properties

• Compound Name: 6,7-bis[[3-(dimethylamino)phenyl]sulfanyl]-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-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecaene-5-carboxylic acid
• PubChem CID: 136594531
• Molecular Formula: C49H38N10O2S2
• Molecular Weight: 863.05 g/mol
• Exact Mass: 862.26
• IUPAC Name: 6,7-bis[[3-(dimethylamino)phenyl]sulfanyl]-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-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecaene-5-carboxylic acid
• SMILES: CN(C)c1cccc(Sc2cc3c4[nH]c(c3c(C(=O)O)c2Sc2cccc(N(C)C)c2)N=c2[nH]c(c3ccccc23)=Nc2[nH]c(c3ccccc23)N=c2[nH]c(c3ccccc23)=N4)c1
• InChI: InChI=1S/C49H38N10O2S2/c1-58(2)26-13-11-15-28(23-26)62-37-25-36-38(39(49(60)61)40(37)63-29-16-12-14-27(24-29)59(3)4)48-56-46-35-22-10-9-21-34(35)44(54-46)52-42-31-18-6-5-17-30(31)41(50-42)51-43-32-19-7-8-20-33(32)45(53-43)55-47(36)57-48/h5-25H,1-4H3,(H,60,61)(H4,50,51,52,53,54,55,56,57)
• InChIKey: LRLWOKDSQWOOOP-UHFFFAOYSA-N
• XLogP: 9.86
• TPSA: 156.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	863.05
LogP ≤ 5	9.86
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6,7-bis[[3-(dimethylamino)phenyl]sulfanyl]-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-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecaene-5-carboxylic acid?

The IUPAC name of 6,7-bis[[3-(dimethylamino)phenyl]sulfanyl]-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-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecaene-5-carboxylic acid (CID 136594531) is 6,7-bis[[3-(dimethylamino)phenyl]sulfanyl]-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-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecaene-5-carboxylic acid.

What is the SMILES notation for 6,7-bis[[3-(dimethylamino)phenyl]sulfanyl]-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-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecaene-5-carboxylic acid?

The canonical SMILES for 6,7-bis[[3-(dimethylamino)phenyl]sulfanyl]-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-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecaene-5-carboxylic acid is CN(C)c1cccc(Sc2cc3c4[nH]c(c3c(C(=O)O)c2Sc2cccc(N(C)C)c2)N=c2[nH]c(c3ccccc23)=Nc2[nH]c(c3ccccc23)N=c2[nH]c(c3ccccc23)=N4)c1.

What is the InChIKey of 6,7-bis[[3-(dimethylamino)phenyl]sulfanyl]-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-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecaene-5-carboxylic acid?

The InChIKey is LRLWOKDSQWOOOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H38N10O2S2/c1-58(2)26-13-11-15-28(23-26)62-37-25-36-38(39(49(60)61)40(37)63-29-16-12-14-27(24-29)59(3)4)48-56-46-35-22-10-9-21-34(35)44(54-46)52-42-31-18-6-5-17-30(31)41(50-42)51-43-32-19-7-8-20-33(32)45(53-43)55-47(36)57-48/h5-25H,1-4H3,(H,60,61)(H4,50,51,52,53,54,55,56,57).

What are the key properties of 6,7-bis[[3-(dimethylamino)phenyl]sulfanyl]-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-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecaene-5-carboxylic acid?

6,7-bis[[3-(dimethylamino)phenyl]sulfanyl]-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-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecaene-5-carboxylic acid has a molecular weight of 863.05 g/mol, XLogP of 9.86, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6,7-bis[[3-(dimethylamino)phenyl]sulfanyl]-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-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecaene-5-carboxylic acid is sourced from PubChem (CID 136594531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).