2-[4-(dibutylamino)phenyl]-4-(4-dibutylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-3-sulfanylidenecyclobutene-1-thiolate

C32H44N2S2 — CID 102193736

IUPAC2-[4-(dibutylamino)phenyl]-4-(4-dibutylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-3-sulfanylidenecyclobutene-1-thiolate
SMILESCCCCN(CCCC)c1ccc(C2=C([S-])C(=C3C=CC(=[N+](CCCC)CCCC)C=C3)C2=S)cc1
InChIInChI=1S/C32H44N2S2/c1-5-9-21-33(22-10-6-2)27-17-13-25(14-18-27)29-31(35)30(32(29)36)26-15-19-28(20-16-26)34(23-11-7-3)24-12-8-4/h13-20H,5-12,21-24H2,1-4H3
InChIKeyQBVBLSFAZNXAOU-UHFFFAOYSA-N
MW520.85 g/mol
LogP8.21
Rot. Bonds14

About 2-[4-(dibutylamino)phenyl]-4-(4-dibutylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-3-sulfanylidenecyclobutene-1-thiolate

2-[4-(dibutylamino)phenyl]-4-(4-dibutylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-3-sulfanylidenecyclobutene-1-thiolate (PubChem CID 102193736) has the molecular formula C32H44N2S2 and a molecular weight of 520.85 g/mol. Its IUPAC name is 2-[4-(dibutylamino)phenyl]-4-(4-dibutylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-3-sulfanylidenecyclobutene-1-thiolate.

Molecular Properties

Compound Name2-[4-(dibutylamino)phenyl]-4-(4-dibutylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-3-sulfanylidenecyclobutene-1-thiolate
PubChem CID102193736
Molecular FormulaC32H44N2S2
Molecular Weight520.85 g/mol
Exact Mass520.29
IUPAC Name2-[4-(dibutylamino)phenyl]-4-(4-dibutylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-3-sulfanylidenecyclobutene-1-thiolate
SMILESCCCCN(CCCC)c1ccc(C2=C([S-])C(=C3C=CC(=[N+](CCCC)CCCC)C=C3)C2=S)cc1
InChIInChI=1S/C32H44N2S2/c1-5-9-21-33(22-10-6-2)27-17-13-25(14-18-27)29-31(35)30(32(29)36)26-15-19-28(20-16-26)34(23-11-7-3)24-12-8-4/h13-20H,5-12,21-24H2,1-4H3
InChIKeyQBVBLSFAZNXAOU-UHFFFAOYSA-N
XLogP8.21
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.85
LogP ≤ 58.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

butyl-[4-[3-[4-[butyl(3-sulfopropyl)amino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(4-ethoxy-4-oxobutyl)azanium
CID 158041117
4-[[4-(dibutylamino)phenyl]-(4-dibutylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate
CID 135133894
dibutyl-[4-[[4-(dibutylamino)phenyl]-(2-nitrophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]azanium
CID 135133875
[4-[3-[4-(dibutylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-methyl-[2-[2-(N-methylanilino)ethylsulfanyl]ethyl]azanium
CID 102139432
[4-[3-[4-(dibutylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl]-methylazanium
CID 134940015
1-N,1-N,4-N,4-N-tetraoctylbenzene-1,4-diamine
CID 71367267
2-[4-[ethyl(octadecyl)amino]phenyl]-4-[4-[ethyl(octadecyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobutan-1-olate
CID 101177654
4-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-2-[4-(4-methyl-N-pentylanilino)phenyl]-3-oxocyclobuten-1-olate
CID 100988800
4-[4-(dibutylamino)phenyl]aniline
CID 174369648
dibutyl-[4-[[4-(dibutylamino)phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]azanium
CID 135133892
ethane;4-methyl-N,N-dipentylaniline
CID 144729542
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CID 20558578

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dibutylamino)phenyl]-4-(4-dibutylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-3-sulfanylidenecyclobutene-1-thiolate?
The IUPAC name of 2-[4-(dibutylamino)phenyl]-4-(4-dibutylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-3-sulfanylidenecyclobutene-1-thiolate (CID 102193736) is 2-[4-(dibutylamino)phenyl]-4-(4-dibutylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-3-sulfanylidenecyclobutene-1-thiolate.
What is the SMILES notation for 2-[4-(dibutylamino)phenyl]-4-(4-dibutylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-3-sulfanylidenecyclobutene-1-thiolate?
The canonical SMILES for 2-[4-(dibutylamino)phenyl]-4-(4-dibutylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-3-sulfanylidenecyclobutene-1-thiolate is CCCCN(CCCC)c1ccc(C2=C([S-])C(=C3C=CC(=[N+](CCCC)CCCC)C=C3)C2=S)cc1.
What is the InChIKey of 2-[4-(dibutylamino)phenyl]-4-(4-dibutylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-3-sulfanylidenecyclobutene-1-thiolate?
The InChIKey is QBVBLSFAZNXAOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N2S2/c1-5-9-21-33(22-10-6-2)27-17-13-25(14-18-27)29-31(35)30(32(29)36)26-15-19-28(20-16-26)34(23-11-7-3)24-12-8-4/h13-20H,5-12,21-24H2,1-4H3.
What are the key properties of 2-[4-(dibutylamino)phenyl]-4-(4-dibutylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-3-sulfanylidenecyclobutene-1-thiolate?
2-[4-(dibutylamino)phenyl]-4-(4-dibutylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-3-sulfanylidenecyclobutene-1-thiolate has a molecular weight of 520.85 g/mol, XLogP of 8.21, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dibutylamino)phenyl]-4-(4-dibutylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-3-sulfanylidenecyclobutene-1-thiolate is sourced from PubChem (CID 102193736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).