[(1E)-1-(3,4-ditert-butyl-1-methylpyrrol-2-yl)buta-1,3-dienyl]phosphane

C17H28NP — CID 175618596

IUPAC[(1E)-1-(3,4-ditert-butyl-1-methylpyrrol-2-yl)buta-1,3-dienyl]phosphane
SMILESC=C/C=C(/P)c1c(C(C)(C)C)c(C(C)(C)C)cn1C
InChIInChI=1S/C17H28NP/c1-9-10-13(19)15-14(17(5,6)7)12(11-18(15)8)16(2,3)4/h9-11H,1,19H2,2-8H3/b13-10+
InChIKeyJAFNCNBSEVBNEP-JLHYYAGUSA-N
MW277.39 g/mol
LogP5.02
Rot. Bonds2

About [(1E)-1-(3,4-ditert-butyl-1-methylpyrrol-2-yl)buta-1,3-dienyl]phosphane

[(1E)-1-(3,4-ditert-butyl-1-methylpyrrol-2-yl)buta-1,3-dienyl]phosphane (PubChem CID 175618596) has the molecular formula C17H28NP and a molecular weight of 277.39 g/mol. Its IUPAC name is [(1E)-1-(3,4-ditert-butyl-1-methylpyrrol-2-yl)buta-1,3-dienyl]phosphane.

Molecular Properties

Compound Name[(1E)-1-(3,4-ditert-butyl-1-methylpyrrol-2-yl)buta-1,3-dienyl]phosphane
PubChem CID175618596
Molecular FormulaC17H28NP
Molecular Weight277.39 g/mol
Exact Mass277.20
IUPAC Name[(1E)-1-(3,4-ditert-butyl-1-methylpyrrol-2-yl)buta-1,3-dienyl]phosphane
SMILESC=C/C=C(/P)c1c(C(C)(C)C)c(C(C)(C)C)cn1C
InChIInChI=1S/C17H28NP/c1-9-10-13(19)15-14(17(5,6)7)12(11-18(15)8)16(2,3)4/h9-11H,1,19H2,2-8H3/b13-10+
InChIKeyJAFNCNBSEVBNEP-JLHYYAGUSA-N
XLogP5.02
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500277.39
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2,4-ditert-butyl-1,3-dimethylpyrrole
CID 163982541
4-tert-butyl-3-ethenyl-1-methylpyrazole
CID 59860427
2-amino-5-tert-butyl-1-methylpyrimidin-4-one
CID 162466530
3-tert-butyl-4-methoxy-1-methylpyrrole
CID 146377865
3-tert-butyl-2-fluoro-1,4-dimethylpyrrole
CID 169322215
3,7-ditert-butyl-1-methylindole
CID 59882824
1,4-dimethyl-2-[(2Z)-penta-2,4-dien-2-yl]imidazole;ethane
CID 171550610
3-ethenyl-1-methyl-4-sulfamoylpyrrole-2-carboxylic acid
CID 163846396
1,2,3,5-tetratert-butylbenzene
CID 18679123
1,3,4-tritert-butylpyrrole
CID 24977707
1-[(3E)-hexa-1,3,5-trien-3-yl]oxy-4-[2-[4-[(3E)-hexa-1,3,5-trien-3-yl]oxyphenyl]propan-2-yl]benzene
CID 142614427
3,4-ditert-butylfuran
CID 15635411

Frequently Asked Questions

What is the IUPAC name of [(1E)-1-(3,4-ditert-butyl-1-methylpyrrol-2-yl)buta-1,3-dienyl]phosphane?
The IUPAC name of [(1E)-1-(3,4-ditert-butyl-1-methylpyrrol-2-yl)buta-1,3-dienyl]phosphane (CID 175618596) is [(1E)-1-(3,4-ditert-butyl-1-methylpyrrol-2-yl)buta-1,3-dienyl]phosphane.
What is the SMILES notation for [(1E)-1-(3,4-ditert-butyl-1-methylpyrrol-2-yl)buta-1,3-dienyl]phosphane?
The canonical SMILES for [(1E)-1-(3,4-ditert-butyl-1-methylpyrrol-2-yl)buta-1,3-dienyl]phosphane is C=C/C=C(/P)c1c(C(C)(C)C)c(C(C)(C)C)cn1C.
What is the InChIKey of [(1E)-1-(3,4-ditert-butyl-1-methylpyrrol-2-yl)buta-1,3-dienyl]phosphane?
The InChIKey is JAFNCNBSEVBNEP-JLHYYAGUSA-N. The full InChI is InChI=1S/C17H28NP/c1-9-10-13(19)15-14(17(5,6)7)12(11-18(15)8)16(2,3)4/h9-11H,1,19H2,2-8H3/b13-10+.
What are the key properties of [(1E)-1-(3,4-ditert-butyl-1-methylpyrrol-2-yl)buta-1,3-dienyl]phosphane?
[(1E)-1-(3,4-ditert-butyl-1-methylpyrrol-2-yl)buta-1,3-dienyl]phosphane has a molecular weight of 277.39 g/mol, XLogP of 5.02, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E)-1-(3,4-ditert-butyl-1-methylpyrrol-2-yl)buta-1,3-dienyl]phosphane is sourced from PubChem (CID 175618596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).