tris(1-tert-butylpyrrol-3-yl)-sulfanylidene-λ5-phosphane

C24H36N3PS — CID 4020862

IUPACtris(1-tert-butylpyrrol-3-yl)-sulfanylidene-λ5-phosphane
SMILESCC(C)(C)n1ccc(P(=S)(c2ccn(C(C)(C)C)c2)c2ccn(C(C)(C)C)c2)c1
InChIInChI=1S/C24H36N3PS/c1-22(2,3)25-13-10-19(16-25)28(29,20-11-14-26(17-20)23(4,5)6)21-12-15-27(18-21)24(7,8)9/h10-18H,1-9H3
InChIKeyAYJLTCLOILIABI-UHFFFAOYSA-N
MW429.61 g/mol
LogP5.11
Rot. Bonds3

About tris(1-tert-butylpyrrol-3-yl)-sulfanylidene-λ5-phosphane

tris(1-tert-butylpyrrol-3-yl)-sulfanylidene-λ5-phosphane (PubChem CID 4020862) has the molecular formula C24H36N3PS and a molecular weight of 429.61 g/mol. Its IUPAC name is tris(1-tert-butylpyrrol-3-yl)-sulfanylidene-λ5-phosphane.

Molecular Properties

Compound Nametris(1-tert-butylpyrrol-3-yl)-sulfanylidene-λ5-phosphane
PubChem CID4020862
Molecular FormulaC24H36N3PS
Molecular Weight429.61 g/mol
Exact Mass429.24
IUPAC Nametris(1-tert-butylpyrrol-3-yl)-sulfanylidene-λ5-phosphane
SMILESCC(C)(C)n1ccc(P(=S)(c2ccn(C(C)(C)C)c2)c2ccn(C(C)(C)C)c2)c1
InChIInChI=1S/C24H36N3PS/c1-22(2,3)25-13-10-19(16-25)28(29,20-11-14-26(17-20)23(4,5)6)21-12-15-27(18-21)24(7,8)9/h10-18H,1-9H3
InChIKeyAYJLTCLOILIABI-UHFFFAOYSA-N
XLogP5.11
TPSA14.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.61
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-tert-butyl-3-methylpyrrole
CID 12756090
1-tert-butyl-3-chloropyrrole
CID 10080626
1-tert-butyl-3-methoxypyrrole
CID 15728370
1-tert-butyl-3-methylsulfonylpyrrole
CID 178124457
3-[(2R)-butan-2-yl]oxy-1-tert-butylpyrrole
CID 135194036
2-tert-butylisoindole
CID 12590665
(3R)-3-amino-3-(1-tert-butylpyrrol-3-yl)propanenitrile
CID 55277492
tert-butyl-(1-tert-butylpyrrol-3-yl)-cyclopentylphosphane
CID 140767989
(3S)-3-amino-3-(1-tert-butylpyrrol-3-yl)propanenitrile
CID 130665458
1,3,4-tritert-butylpyrrole
CID 24977707
1-tert-butyl-N-(2-oxopropyl)pyrrole-3-carboxamide
CID 154667911
tert-butyl-phenyl-pyrrol-1-yl-sulfanylidene-λ5-phosphane
CID 102242875

Frequently Asked Questions

What is the IUPAC name of tris(1-tert-butylpyrrol-3-yl)-sulfanylidene-λ5-phosphane?
The IUPAC name of tris(1-tert-butylpyrrol-3-yl)-sulfanylidene-λ5-phosphane (CID 4020862) is tris(1-tert-butylpyrrol-3-yl)-sulfanylidene-λ5-phosphane.
What is the SMILES notation for tris(1-tert-butylpyrrol-3-yl)-sulfanylidene-λ5-phosphane?
The canonical SMILES for tris(1-tert-butylpyrrol-3-yl)-sulfanylidene-λ5-phosphane is CC(C)(C)n1ccc(P(=S)(c2ccn(C(C)(C)C)c2)c2ccn(C(C)(C)C)c2)c1.
What is the InChIKey of tris(1-tert-butylpyrrol-3-yl)-sulfanylidene-λ5-phosphane?
The InChIKey is AYJLTCLOILIABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N3PS/c1-22(2,3)25-13-10-19(16-25)28(29,20-11-14-26(17-20)23(4,5)6)21-12-15-27(18-21)24(7,8)9/h10-18H,1-9H3.
What are the key properties of tris(1-tert-butylpyrrol-3-yl)-sulfanylidene-λ5-phosphane?
tris(1-tert-butylpyrrol-3-yl)-sulfanylidene-λ5-phosphane has a molecular weight of 429.61 g/mol, XLogP of 5.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1-tert-butylpyrrol-3-yl)-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 4020862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).