[1-(3-butyl-2-methylcyclopenta-1,3-dien-1-yl)-1H-inden-2-yl]-dimethylphosphane

C21H27P — CID 90755243

IUPAC[1-(3-butyl-2-methylcyclopenta-1,3-dien-1-yl)-1H-inden-2-yl]-dimethylphosphane
SMILESCCCCC1=CCC(C2C(P(C)C)=Cc3ccccc32)=C1C
InChIInChI=1S/C21H27P/c1-5-6-9-16-12-13-18(15(16)2)21-19-11-8-7-10-17(19)14-20(21)22(3)4/h7-8,10-12,14,21H,5-6,9,13H2,1-4H3
InChIKeyBIUMQDQCDZAYGJ-UHFFFAOYSA-N
MW310.42 g/mol
LogP6.70
Rot. Bonds5

About [1-(3-butyl-2-methylcyclopenta-1,3-dien-1-yl)-1H-inden-2-yl]-dimethylphosphane

[1-(3-butyl-2-methylcyclopenta-1,3-dien-1-yl)-1H-inden-2-yl]-dimethylphosphane (PubChem CID 90755243) has the molecular formula C21H27P and a molecular weight of 310.42 g/mol. Its IUPAC name is [1-(3-butyl-2-methylcyclopenta-1,3-dien-1-yl)-1H-inden-2-yl]-dimethylphosphane.

Molecular Properties

Compound Name[1-(3-butyl-2-methylcyclopenta-1,3-dien-1-yl)-1H-inden-2-yl]-dimethylphosphane
PubChem CID90755243
Molecular FormulaC21H27P
Molecular Weight310.42 g/mol
Exact Mass310.19
IUPAC Name[1-(3-butyl-2-methylcyclopenta-1,3-dien-1-yl)-1H-inden-2-yl]-dimethylphosphane
SMILESCCCCC1=CCC(C2C(P(C)C)=Cc3ccccc32)=C1C
InChIInChI=1S/C21H27P/c1-5-6-9-16-12-13-18(15(16)2)21-19-11-8-7-10-17(19)14-20(21)22(3)4/h7-8,10-12,14,21H,5-6,9,13H2,1-4H3
InChIKeyBIUMQDQCDZAYGJ-UHFFFAOYSA-N
XLogP6.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.42
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(3-butyl-2-methylcyclopenta-1,3-dien-1-yl)-1H-inden-2-yl]-dimethylphosphane?
The IUPAC name of [1-(3-butyl-2-methylcyclopenta-1,3-dien-1-yl)-1H-inden-2-yl]-dimethylphosphane (CID 90755243) is [1-(3-butyl-2-methylcyclopenta-1,3-dien-1-yl)-1H-inden-2-yl]-dimethylphosphane.
What is the SMILES notation for [1-(3-butyl-2-methylcyclopenta-1,3-dien-1-yl)-1H-inden-2-yl]-dimethylphosphane?
The canonical SMILES for [1-(3-butyl-2-methylcyclopenta-1,3-dien-1-yl)-1H-inden-2-yl]-dimethylphosphane is CCCCC1=CCC(C2C(P(C)C)=Cc3ccccc32)=C1C.
What is the InChIKey of [1-(3-butyl-2-methylcyclopenta-1,3-dien-1-yl)-1H-inden-2-yl]-dimethylphosphane?
The InChIKey is BIUMQDQCDZAYGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27P/c1-5-6-9-16-12-13-18(15(16)2)21-19-11-8-7-10-17(19)14-20(21)22(3)4/h7-8,10-12,14,21H,5-6,9,13H2,1-4H3.
What are the key properties of [1-(3-butyl-2-methylcyclopenta-1,3-dien-1-yl)-1H-inden-2-yl]-dimethylphosphane?
[1-(3-butyl-2-methylcyclopenta-1,3-dien-1-yl)-1H-inden-2-yl]-dimethylphosphane has a molecular weight of 310.42 g/mol, XLogP of 6.70, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-butyl-2-methylcyclopenta-1,3-dien-1-yl)-1H-inden-2-yl]-dimethylphosphane is sourced from PubChem (CID 90755243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).