2-[9,10-bis(1,3-dithiol-2-ylidene)anthracen-2-yl]-3-phenylbuta-1,3-diene-1,1,4,4-tetracarbonitrile

C34H16N4S4 — CID 71519460

IUPAC2-[9,10-bis(1,3-dithiol-2-ylidene)anthracen-2-yl]-3-phenylbuta-1,3-diene-1,1,4,4-tetracarbonitrile
SMILESN#CC(C#N)=C(C(=C(C#N)C#N)c1ccc2c(=C3SC=CS3)c3ccccc3c(=C3SC=CS3)c2c1)c1ccccc1
InChIInChI=1S/C34H16N4S4/c35-17-23(18-36)29(21-6-2-1-3-7-21)30(24(19-37)20-38)22-10-11-27-28(16-22)32(34-41-14-15-42-34)26-9-5-4-8-25(26)31(27)33-39-12-13-40-33/h1-16H
InChIKeyCNDBMCXQCVTXLU-UHFFFAOYSA-N
MW608.80 g/mol
LogP8.33
Rot. Bonds3

About 2-[9,10-bis(1,3-dithiol-2-ylidene)anthracen-2-yl]-3-phenylbuta-1,3-diene-1,1,4,4-tetracarbonitrile

2-[9,10-bis(1,3-dithiol-2-ylidene)anthracen-2-yl]-3-phenylbuta-1,3-diene-1,1,4,4-tetracarbonitrile (PubChem CID 71519460) has the molecular formula C34H16N4S4 and a molecular weight of 608.80 g/mol. Its IUPAC name is 2-[9,10-bis(1,3-dithiol-2-ylidene)anthracen-2-yl]-3-phenylbuta-1,3-diene-1,1,4,4-tetracarbonitrile.

Molecular Properties

Compound Name2-[9,10-bis(1,3-dithiol-2-ylidene)anthracen-2-yl]-3-phenylbuta-1,3-diene-1,1,4,4-tetracarbonitrile
PubChem CID71519460
Molecular FormulaC34H16N4S4
Molecular Weight608.80 g/mol
Exact Mass608.03
IUPAC Name2-[9,10-bis(1,3-dithiol-2-ylidene)anthracen-2-yl]-3-phenylbuta-1,3-diene-1,1,4,4-tetracarbonitrile
SMILESN#CC(C#N)=C(C(=C(C#N)C#N)c1ccc2c(=C3SC=CS3)c3ccccc3c(=C3SC=CS3)c2c1)c1ccccc1
InChIInChI=1S/C34H16N4S4/c35-17-23(18-36)29(21-6-2-1-3-7-21)30(24(19-37)20-38)22-10-11-27-28(16-22)32(34-41-14-15-42-34)26-9-5-4-8-25(26)31(27)33-39-12-13-40-33/h1-16H
InChIKeyCNDBMCXQCVTXLU-UHFFFAOYSA-N
XLogP8.33
TPSA95.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.80
LogP ≤ 58.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[9,10-bis(1,3-dithiol-2-ylidene)anthracen-2-yl]-3-phenylbuta-1,3-diene-1,1,4,4-tetracarbonitrile?
The IUPAC name of 2-[9,10-bis(1,3-dithiol-2-ylidene)anthracen-2-yl]-3-phenylbuta-1,3-diene-1,1,4,4-tetracarbonitrile (CID 71519460) is 2-[9,10-bis(1,3-dithiol-2-ylidene)anthracen-2-yl]-3-phenylbuta-1,3-diene-1,1,4,4-tetracarbonitrile.
What is the SMILES notation for 2-[9,10-bis(1,3-dithiol-2-ylidene)anthracen-2-yl]-3-phenylbuta-1,3-diene-1,1,4,4-tetracarbonitrile?
The canonical SMILES for 2-[9,10-bis(1,3-dithiol-2-ylidene)anthracen-2-yl]-3-phenylbuta-1,3-diene-1,1,4,4-tetracarbonitrile is N#CC(C#N)=C(C(=C(C#N)C#N)c1ccc2c(=C3SC=CS3)c3ccccc3c(=C3SC=CS3)c2c1)c1ccccc1.
What is the InChIKey of 2-[9,10-bis(1,3-dithiol-2-ylidene)anthracen-2-yl]-3-phenylbuta-1,3-diene-1,1,4,4-tetracarbonitrile?
The InChIKey is CNDBMCXQCVTXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H16N4S4/c35-17-23(18-36)29(21-6-2-1-3-7-21)30(24(19-37)20-38)22-10-11-27-28(16-22)32(34-41-14-15-42-34)26-9-5-4-8-25(26)31(27)33-39-12-13-40-33/h1-16H.
What are the key properties of 2-[9,10-bis(1,3-dithiol-2-ylidene)anthracen-2-yl]-3-phenylbuta-1,3-diene-1,1,4,4-tetracarbonitrile?
2-[9,10-bis(1,3-dithiol-2-ylidene)anthracen-2-yl]-3-phenylbuta-1,3-diene-1,1,4,4-tetracarbonitrile has a molecular weight of 608.80 g/mol, XLogP of 8.33, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9,10-bis(1,3-dithiol-2-ylidene)anthracen-2-yl]-3-phenylbuta-1,3-diene-1,1,4,4-tetracarbonitrile is sourced from PubChem (CID 71519460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).