(E)-2,3-bis(2-anthracen-9-ylethylsulfanyl)but-2-enedinitrile

C36H26N2S2 — CID 101494129

IUPAC(E)-2,3-bis(2-anthracen-9-ylethylsulfanyl)but-2-enedinitrile
SMILESN#C/C(SCCc1c2ccccc2cc2ccccc12)=C(/C#N)SCCc1c2ccccc2cc2ccccc12
InChIInChI=1S/C36H26N2S2/c37-23-35(39-19-17-33-29-13-5-1-9-25(29)21-26-10-2-6-14-30(26)33)36(24-38)40-20-18-34-31-15-7-3-11-27(31)22-28-12-4-8-16-32(28)34/h1-16,21-22H,17-20H2/b36-35+
InChIKeyLAHRWAVAETUXSA-ULDVOPSXSA-N
MW550.75 g/mol
LogP9.81
Rot. Bonds8

About (E)-2,3-bis(2-anthracen-9-ylethylsulfanyl)but-2-enedinitrile

(E)-2,3-bis(2-anthracen-9-ylethylsulfanyl)but-2-enedinitrile (PubChem CID 101494129) has the molecular formula C36H26N2S2 and a molecular weight of 550.75 g/mol. Its IUPAC name is (E)-2,3-bis(2-anthracen-9-ylethylsulfanyl)but-2-enedinitrile.

Molecular Properties

Compound Name(E)-2,3-bis(2-anthracen-9-ylethylsulfanyl)but-2-enedinitrile
PubChem CID101494129
Molecular FormulaC36H26N2S2
Molecular Weight550.75 g/mol
Exact Mass550.15
IUPAC Name(E)-2,3-bis(2-anthracen-9-ylethylsulfanyl)but-2-enedinitrile
SMILESN#C/C(SCCc1c2ccccc2cc2ccccc12)=C(/C#N)SCCc1c2ccccc2cc2ccccc12
InChIInChI=1S/C36H26N2S2/c37-23-35(39-19-17-33-29-13-5-1-9-25(29)21-26-10-2-6-14-30(26)33)36(24-38)40-20-18-34-31-15-7-3-11-27(31)22-28-12-4-8-16-32(28)34/h1-16,21-22H,17-20H2/b36-35+
InChIKeyLAHRWAVAETUXSA-ULDVOPSXSA-N
XLogP9.81
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.75
LogP ≤ 59.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

3-anthracen-9-ylpropanenitrile
CID 14069397
(Z)-2,3-bis(naphthalen-1-ylmethylsulfanyl)but-2-enedinitrile
CID 131858418
3-anthracen-9-ylpropylphosphane
CID 155025823
(E)-2,3-bis[(10-methylanthracen-9-yl)methylsulfanyl]but-2-enedinitrile
CID 101494131
4-anthracen-9-ylbutylphosphane
CID 155025786
4-(4-anthracen-9-ylbutoxy)benzonitrile
CID 175778669
9-(anthracen-9-ylmethyl)anthracene;ethane
CID 91026872
anthracen-9-ylmethyloxidanium
CID 143222944
1,3-di(anthracen-9-yl)propan-2-ol
CID 14980286
[3-anthracen-9-yl-1-(4-cyanophenyl)propyl]sulfanium tetrafluoroborate
CID 23047984
4-anthracen-9-yl-2,2-difluorobutanoic acid
CID 175399771
acetonitrile;9-anthracen-9-ylanthracene
CID 71362371

Frequently Asked Questions

What is the IUPAC name of (E)-2,3-bis(2-anthracen-9-ylethylsulfanyl)but-2-enedinitrile?
The IUPAC name of (E)-2,3-bis(2-anthracen-9-ylethylsulfanyl)but-2-enedinitrile (CID 101494129) is (E)-2,3-bis(2-anthracen-9-ylethylsulfanyl)but-2-enedinitrile.
What is the SMILES notation for (E)-2,3-bis(2-anthracen-9-ylethylsulfanyl)but-2-enedinitrile?
The canonical SMILES for (E)-2,3-bis(2-anthracen-9-ylethylsulfanyl)but-2-enedinitrile is N#C/C(SCCc1c2ccccc2cc2ccccc12)=C(/C#N)SCCc1c2ccccc2cc2ccccc12.
What is the InChIKey of (E)-2,3-bis(2-anthracen-9-ylethylsulfanyl)but-2-enedinitrile?
The InChIKey is LAHRWAVAETUXSA-ULDVOPSXSA-N. The full InChI is InChI=1S/C36H26N2S2/c37-23-35(39-19-17-33-29-13-5-1-9-25(29)21-26-10-2-6-14-30(26)33)36(24-38)40-20-18-34-31-15-7-3-11-27(31)22-28-12-4-8-16-32(28)34/h1-16,21-22H,17-20H2/b36-35+.
What are the key properties of (E)-2,3-bis(2-anthracen-9-ylethylsulfanyl)but-2-enedinitrile?
(E)-2,3-bis(2-anthracen-9-ylethylsulfanyl)but-2-enedinitrile has a molecular weight of 550.75 g/mol, XLogP of 9.81, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,3-bis(2-anthracen-9-ylethylsulfanyl)but-2-enedinitrile is sourced from PubChem (CID 101494129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).