1-[5-tert-butyl-3-[(E)-3-(2,6-ditert-butylthiopyran-4-ylidene)prop-1-enyl]selenophen-2-yl]-2,2-dimethylpropan-1-one

C29H42OSSe — CID 10601977

About 1-[5-tert-butyl-3-[(E)-3-(2,6-ditert-butylthiopyran-4-ylidene)prop-1-enyl]selenophen-2-yl]-2,2-dimethylpropan-1-one

1-[5-tert-butyl-3-[(E)-3-(2,6-ditert-butylthiopyran-4-ylidene)prop-1-enyl]selenophen-2-yl]-2,2-dimethylpropan-1-one (PubChem CID 10601977) has the molecular formula C29H42OSSe and a molecular weight of 517.68 g/mol. Its IUPAC name is 1-[5-tert-butyl-3-[(E)-3-(2,6-ditert-butylthiopyran-4-ylidene)prop-1-enyl]selenophen-2-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

• Compound Name: 1-[5-tert-butyl-3-[(E)-3-(2,6-ditert-butylthiopyran-4-ylidene)prop-1-enyl]selenophen-2-yl]-2,2-dimethylpropan-1-one
• PubChem CID: 10601977
• Molecular Formula: C29H42OSSe
• Molecular Weight: 517.68 g/mol
• Exact Mass: 518.21
• IUPAC Name: 1-[5-tert-butyl-3-[(E)-3-(2,6-ditert-butylthiopyran-4-ylidene)prop-1-enyl]selenophen-2-yl]-2,2-dimethylpropan-1-one
• SMILES: CC(C)(C)C(=O)c1[se]c(C(C)(C)C)cc1/C=C/C=C1C=C(C(C)(C)C)SC(C(C)(C)C)=C1
• InChI: InChI=1S/C29H42OSSe/c1-26(2,3)21-16-19(17-22(31-21)27(4,5)6)14-13-15-20-18-23(28(7,8)9)32-24(20)25(30)29(10,11)12/h13-18H,1-12H3/b15-13+
• InChIKey: AYWSITGQYDPIFF-FYWRMAATSA-N
• XLogP: 8.82
• TPSA: 17.07 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.68
LogP ≤ 5	8.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-tert-butyl-3-[(E)-3-(2,6-ditert-butylthiopyran-4-ylidene)prop-1-enyl]selenophen-2-yl]-2,2-dimethylpropan-1-one?

The IUPAC name of 1-[5-tert-butyl-3-[(E)-3-(2,6-ditert-butylthiopyran-4-ylidene)prop-1-enyl]selenophen-2-yl]-2,2-dimethylpropan-1-one (CID 10601977) is 1-[5-tert-butyl-3-[(E)-3-(2,6-ditert-butylthiopyran-4-ylidene)prop-1-enyl]selenophen-2-yl]-2,2-dimethylpropan-1-one.

What is the SMILES notation for 1-[5-tert-butyl-3-[(E)-3-(2,6-ditert-butylthiopyran-4-ylidene)prop-1-enyl]selenophen-2-yl]-2,2-dimethylpropan-1-one?

The canonical SMILES for 1-[5-tert-butyl-3-[(E)-3-(2,6-ditert-butylthiopyran-4-ylidene)prop-1-enyl]selenophen-2-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)c1[se]c(C(C)(C)C)cc1/C=C/C=C1C=C(C(C)(C)C)SC(C(C)(C)C)=C1.

What is the InChIKey of 1-[5-tert-butyl-3-[(E)-3-(2,6-ditert-butylthiopyran-4-ylidene)prop-1-enyl]selenophen-2-yl]-2,2-dimethylpropan-1-one?

The InChIKey is AYWSITGQYDPIFF-FYWRMAATSA-N. The full InChI is InChI=1S/C29H42OSSe/c1-26(2,3)21-16-19(17-22(31-21)27(4,5)6)14-13-15-20-18-23(28(7,8)9)32-24(20)25(30)29(10,11)12/h13-18H,1-12H3/b15-13+.

What are the key properties of 1-[5-tert-butyl-3-[(E)-3-(2,6-ditert-butylthiopyran-4-ylidene)prop-1-enyl]selenophen-2-yl]-2,2-dimethylpropan-1-one?

1-[5-tert-butyl-3-[(E)-3-(2,6-ditert-butylthiopyran-4-ylidene)prop-1-enyl]selenophen-2-yl]-2,2-dimethylpropan-1-one has a molecular weight of 517.68 g/mol, XLogP of 8.82, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-tert-butyl-3-[(E)-3-(2,6-ditert-butylthiopyran-4-ylidene)prop-1-enyl]selenophen-2-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 10601977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).