1-S,11-S-bis[4-(4-cyanophenyl)phenyl] undecanebis(thioate);methane;4-(4-sulfanylphenyl)benzonitrile;undecanedioic acid

C63H71N3O6S3 — CID 160846006

IUPAC1-S,11-S-bis[4-(4-cyanophenyl)phenyl] undecanebis(thioate);methane;4-(4-sulfanylphenyl)benzonitrile;undecanedioic acid
SMILESC.C.N#Cc1ccc(-c2ccc(S)cc2)cc1.N#Cc1ccc(-c2ccc(SC(=O)CCCCCCCCCC(=O)Sc3ccc(-c4ccc(C#N)cc4)cc3)cc2)cc1.O=C(O)CCCCCCCCCC(=O)O
InChIInChI=1S/C37H34N2O2S2.C13H9NS.C11H20O4.2CH4/c38-26-28-10-14-30(15-11-28)32-18-22-34(23-19-32)42-36(40)8-6-4-2-1-3-5-7-9-37(41)43-35-24-20-33(21-25-35)31-16-12-29(27-39)13-17-31;14-9-10-1-3-11(4-2-10)12-5-7-13(15)8-6-12;12-10(13)8-6-4-2-1-3-5-7-9-11(14)15;;/h10-25H,1-9H2;1-8,15H;1-9H2,(H,12,13)(H,14,15);2*1H4
InChIKeySIQPQYPOZAJYLJ-UHFFFAOYSA-N
MW1062.48 g/mol
LogP17.67
Rot. Bonds25

About 1-S,11-S-bis[4-(4-cyanophenyl)phenyl] undecanebis(thioate);methane;4-(4-sulfanylphenyl)benzonitrile;undecanedioic acid

1-S,11-S-bis[4-(4-cyanophenyl)phenyl] undecanebis(thioate);methane;4-(4-sulfanylphenyl)benzonitrile;undecanedioic acid (PubChem CID 160846006) has the molecular formula C63H71N3O6S3 and a molecular weight of 1062.48 g/mol. Its IUPAC name is 1-S,11-S-bis[4-(4-cyanophenyl)phenyl] undecanebis(thioate);methane;4-(4-sulfanylphenyl)benzonitrile;undecanedioic acid.

Molecular Properties

Compound Name1-S,11-S-bis[4-(4-cyanophenyl)phenyl] undecanebis(thioate);methane;4-(4-sulfanylphenyl)benzonitrile;undecanedioic acid
PubChem CID160846006
Molecular FormulaC63H71N3O6S3
Molecular Weight1062.48 g/mol
Exact Mass1061.45
IUPAC Name1-S,11-S-bis[4-(4-cyanophenyl)phenyl] undecanebis(thioate);methane;4-(4-sulfanylphenyl)benzonitrile;undecanedioic acid
SMILESC.C.N#Cc1ccc(-c2ccc(S)cc2)cc1.N#Cc1ccc(-c2ccc(SC(=O)CCCCCCCCCC(=O)Sc3ccc(-c4ccc(C#N)cc4)cc3)cc2)cc1.O=C(O)CCCCCCCCCC(=O)O
InChIInChI=1S/C37H34N2O2S2.C13H9NS.C11H20O4.2CH4/c38-26-28-10-14-30(15-11-28)32-18-22-34(23-19-32)42-36(40)8-6-4-2-1-3-5-7-9-37(41)43-35-24-20-33(21-25-35)31-16-12-29(27-39)13-17-31;14-9-10-1-3-11(4-2-10)12-5-7-13(15)8-6-12;12-10(13)8-6-4-2-1-3-5-7-9-11(14)15;;/h10-25H,1-9H2;1-8,15H;1-9H2,(H,12,13)(H,14,15);2*1H4
InChIKeySIQPQYPOZAJYLJ-UHFFFAOYSA-N
XLogP17.67
TPSA180.11 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001062.48
LogP ≤ 517.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-S,9-S-bis[4-(4-cyanophenyl)phenyl] nonanebis(thioate)
CID 72715659
6-(4-cyanophenoxy)hexanoic acid
CID 22388922
5-(4-cyanophenoxy)pentanoic acid
CID 18767503
1-S,8-S-diphenyl octanebis(thioate)
CID 587568
(E)-8-(4-cyanophenyl)oct-7-enoic acid
CID 70068307
benzenethiol;hexanedioic acid
CID 70583090
methyl 5-[4-(4-cyanophenyl)phenyl]sulfanylpentanoate
CID 54377298
S-[4-(4-nonoxyphenyl)phenyl] octanethioate
CID 88624934
6-[(4-cyanophenyl)methylsulfonyl]hexanoic acid
CID 117097982
4-[12-(4-cyanophenyl)-12-oxododecanoyl]benzonitrile
CID 143092432
4-methylsulfanylbenzonitrile;4-sulfanylbenzonitrile
CID 67600321
6-[(4-cyanophenyl)sulfonylamino]hexanoic acid
CID 28530885

Frequently Asked Questions

What is the IUPAC name of 1-S,11-S-bis[4-(4-cyanophenyl)phenyl] undecanebis(thioate);methane;4-(4-sulfanylphenyl)benzonitrile;undecanedioic acid?
The IUPAC name of 1-S,11-S-bis[4-(4-cyanophenyl)phenyl] undecanebis(thioate);methane;4-(4-sulfanylphenyl)benzonitrile;undecanedioic acid (CID 160846006) is 1-S,11-S-bis[4-(4-cyanophenyl)phenyl] undecanebis(thioate);methane;4-(4-sulfanylphenyl)benzonitrile;undecanedioic acid.
What is the SMILES notation for 1-S,11-S-bis[4-(4-cyanophenyl)phenyl] undecanebis(thioate);methane;4-(4-sulfanylphenyl)benzonitrile;undecanedioic acid?
The canonical SMILES for 1-S,11-S-bis[4-(4-cyanophenyl)phenyl] undecanebis(thioate);methane;4-(4-sulfanylphenyl)benzonitrile;undecanedioic acid is C.C.N#Cc1ccc(-c2ccc(S)cc2)cc1.N#Cc1ccc(-c2ccc(SC(=O)CCCCCCCCCC(=O)Sc3ccc(-c4ccc(C#N)cc4)cc3)cc2)cc1.O=C(O)CCCCCCCCCC(=O)O.
What is the InChIKey of 1-S,11-S-bis[4-(4-cyanophenyl)phenyl] undecanebis(thioate);methane;4-(4-sulfanylphenyl)benzonitrile;undecanedioic acid?
The InChIKey is SIQPQYPOZAJYLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34N2O2S2.C13H9NS.C11H20O4.2CH4/c38-26-28-10-14-30(15-11-28)32-18-22-34(23-19-32)42-36(40)8-6-4-2-1-3-5-7-9-37(41)43-35-24-20-33(21-25-35)31-16-12-29(27-39)13-17-31;14-9-10-1-3-11(4-2-10)12-5-7-13(15)8-6-12;12-10(13)8-6-4-2-1-3-5-7-9-11(14)15;;/h10-25H,1-9H2;1-8,15H;1-9H2,(H,12,13)(H,14,15);2*1H4.
What are the key properties of 1-S,11-S-bis[4-(4-cyanophenyl)phenyl] undecanebis(thioate);methane;4-(4-sulfanylphenyl)benzonitrile;undecanedioic acid?
1-S,11-S-bis[4-(4-cyanophenyl)phenyl] undecanebis(thioate);methane;4-(4-sulfanylphenyl)benzonitrile;undecanedioic acid has a molecular weight of 1062.48 g/mol, XLogP of 17.67, 25 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-S,11-S-bis[4-(4-cyanophenyl)phenyl] undecanebis(thioate);methane;4-(4-sulfanylphenyl)benzonitrile;undecanedioic acid is sourced from PubChem (CID 160846006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).