(6Z)-3-(dibutylamino)-6-[3-[4-(dibutylamino)-2-hydroxyphenyl]-4-oxo-2-sulfanylcyclobut-2-en-1-ylidene]cyclohexa-2,4-dien-1-one

C32H44N2O3S — CID 177401248

About (6Z)-3-(dibutylamino)-6-[3-[4-(dibutylamino)-2-hydroxyphenyl]-4-oxo-2-sulfanylcyclobut-2-en-1-ylidene]cyclohexa-2,4-dien-1-one

(6Z)-3-(dibutylamino)-6-[3-[4-(dibutylamino)-2-hydroxyphenyl]-4-oxo-2-sulfanylcyclobut-2-en-1-ylidene]cyclohexa-2,4-dien-1-one (PubChem CID 177401248) has the molecular formula C32H44N2O3S and a molecular weight of 536.78 g/mol. Its IUPAC name is (6Z)-3-(dibutylamino)-6-[3-[4-(dibutylamino)-2-hydroxyphenyl]-4-oxo-2-sulfanylcyclobut-2-en-1-ylidene]cyclohexa-2,4-dien-1-one.

Molecular Properties

• Compound Name: (6Z)-3-(dibutylamino)-6-[3-[4-(dibutylamino)-2-hydroxyphenyl]-4-oxo-2-sulfanylcyclobut-2-en-1-ylidene]cyclohexa-2,4-dien-1-one
• PubChem CID: 177401248
• Molecular Formula: C32H44N2O3S
• Molecular Weight: 536.78 g/mol
• Exact Mass: 536.31
• IUPAC Name: (6Z)-3-(dibutylamino)-6-[3-[4-(dibutylamino)-2-hydroxyphenyl]-4-oxo-2-sulfanylcyclobut-2-en-1-ylidene]cyclohexa-2,4-dien-1-one
• SMILES: CCCCN(CCCC)C1=CC(=O)/C(=C2/C(=O)C(c3ccc(N(CCCC)CCCC)cc3O)=C2S)C=C1
• InChI: InChI=1S/C32H44N2O3S/c1-5-9-17-33(18-10-6-2)23-13-15-25(27(35)21-23)29-31(37)30(32(29)38)26-16-14-24(22-28(26)36)34(19-11-7-3)20-12-8-4/h13-16,21-22,35,38H,5-12,17-20H2,1-4H3/b30-26-
• InChIKey: JRQNXPSETHMKCT-BXVZCJGGSA-N
• XLogP: 7.24
• TPSA: 60.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.78
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6Z)-3-(dibutylamino)-6-[3-[4-(dibutylamino)-2-hydroxyphenyl]-4-oxo-2-sulfanylcyclobut-2-en-1-ylidene]cyclohexa-2,4-dien-1-one?

The IUPAC name of (6Z)-3-(dibutylamino)-6-[3-[4-(dibutylamino)-2-hydroxyphenyl]-4-oxo-2-sulfanylcyclobut-2-en-1-ylidene]cyclohexa-2,4-dien-1-one (CID 177401248) is (6Z)-3-(dibutylamino)-6-[3-[4-(dibutylamino)-2-hydroxyphenyl]-4-oxo-2-sulfanylcyclobut-2-en-1-ylidene]cyclohexa-2,4-dien-1-one.

What is the SMILES notation for (6Z)-3-(dibutylamino)-6-[3-[4-(dibutylamino)-2-hydroxyphenyl]-4-oxo-2-sulfanylcyclobut-2-en-1-ylidene]cyclohexa-2,4-dien-1-one?

The canonical SMILES for (6Z)-3-(dibutylamino)-6-[3-[4-(dibutylamino)-2-hydroxyphenyl]-4-oxo-2-sulfanylcyclobut-2-en-1-ylidene]cyclohexa-2,4-dien-1-one is CCCCN(CCCC)C1=CC(=O)/C(=C2/C(=O)C(c3ccc(N(CCCC)CCCC)cc3O)=C2S)C=C1.

What is the InChIKey of (6Z)-3-(dibutylamino)-6-[3-[4-(dibutylamino)-2-hydroxyphenyl]-4-oxo-2-sulfanylcyclobut-2-en-1-ylidene]cyclohexa-2,4-dien-1-one?

The InChIKey is JRQNXPSETHMKCT-BXVZCJGGSA-N. The full InChI is InChI=1S/C32H44N2O3S/c1-5-9-17-33(18-10-6-2)23-13-15-25(27(35)21-23)29-31(37)30(32(29)38)26-16-14-24(22-28(26)36)34(19-11-7-3)20-12-8-4/h13-16,21-22,35,38H,5-12,17-20H2,1-4H3/b30-26-.

What are the key properties of (6Z)-3-(dibutylamino)-6-[3-[4-(dibutylamino)-2-hydroxyphenyl]-4-oxo-2-sulfanylcyclobut-2-en-1-ylidene]cyclohexa-2,4-dien-1-one?

(6Z)-3-(dibutylamino)-6-[3-[4-(dibutylamino)-2-hydroxyphenyl]-4-oxo-2-sulfanylcyclobut-2-en-1-ylidene]cyclohexa-2,4-dien-1-one has a molecular weight of 536.78 g/mol, XLogP of 7.24, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6Z)-3-(dibutylamino)-6-[3-[4-(dibutylamino)-2-hydroxyphenyl]-4-oxo-2-sulfanylcyclobut-2-en-1-ylidene]cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 177401248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).