N-[1H-inden-1-yl-(3-prop-2-enyl-3H-inden-1-yl)boranyl]-N-propan-2-ylpropan-2-amine

C27H32BN — CID 123301084

IUPACN-[1H-inden-1-yl-(3-prop-2-enyl-3H-inden-1-yl)boranyl]-N-propan-2-ylpropan-2-amine
SMILESC=CCC1C=C(B(C2C=Cc3ccccc32)N(C(C)C)C(C)C)c2ccccc21
InChIInChI=1S/C27H32BN/c1-6-11-22-18-27(25-15-10-9-13-23(22)25)28(29(19(2)3)20(4)5)26-17-16-21-12-7-8-14-24(21)26/h6-10,12-20,22,26H,1,11H2,2-5H3
InChIKeyZFTRVTZNPJXRBZ-UHFFFAOYSA-N
MW381.37 g/mol
LogP6.74
Rot. Bonds7

About N-[1H-inden-1-yl-(3-prop-2-enyl-3H-inden-1-yl)boranyl]-N-propan-2-ylpropan-2-amine

N-[1H-inden-1-yl-(3-prop-2-enyl-3H-inden-1-yl)boranyl]-N-propan-2-ylpropan-2-amine (PubChem CID 123301084) has the molecular formula C27H32BN and a molecular weight of 381.37 g/mol. Its IUPAC name is N-[1H-inden-1-yl-(3-prop-2-enyl-3H-inden-1-yl)boranyl]-N-propan-2-ylpropan-2-amine.

Molecular Properties

Compound NameN-[1H-inden-1-yl-(3-prop-2-enyl-3H-inden-1-yl)boranyl]-N-propan-2-ylpropan-2-amine
PubChem CID123301084
Molecular FormulaC27H32BN
Molecular Weight381.37 g/mol
Exact Mass381.26
IUPAC NameN-[1H-inden-1-yl-(3-prop-2-enyl-3H-inden-1-yl)boranyl]-N-propan-2-ylpropan-2-amine
SMILESC=CCC1C=C(B(C2C=Cc3ccccc32)N(C(C)C)C(C)C)c2ccccc21
InChIInChI=1S/C27H32BN/c1-6-11-22-18-27(25-15-10-9-13-23(22)25)28(29(19(2)3)20(4)5)26-17-16-21-12-7-8-14-24(21)26/h6-10,12-20,22,26H,1,11H2,2-5H3
InChIKeyZFTRVTZNPJXRBZ-UHFFFAOYSA-N
XLogP6.74
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.37
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1H-inden-1-yl-(3-prop-2-enyl-3H-inden-1-yl)boranyl]-N-propan-2-ylpropan-2-amine?
The IUPAC name of N-[1H-inden-1-yl-(3-prop-2-enyl-3H-inden-1-yl)boranyl]-N-propan-2-ylpropan-2-amine (CID 123301084) is N-[1H-inden-1-yl-(3-prop-2-enyl-3H-inden-1-yl)boranyl]-N-propan-2-ylpropan-2-amine.
What is the SMILES notation for N-[1H-inden-1-yl-(3-prop-2-enyl-3H-inden-1-yl)boranyl]-N-propan-2-ylpropan-2-amine?
The canonical SMILES for N-[1H-inden-1-yl-(3-prop-2-enyl-3H-inden-1-yl)boranyl]-N-propan-2-ylpropan-2-amine is C=CCC1C=C(B(C2C=Cc3ccccc32)N(C(C)C)C(C)C)c2ccccc21.
What is the InChIKey of N-[1H-inden-1-yl-(3-prop-2-enyl-3H-inden-1-yl)boranyl]-N-propan-2-ylpropan-2-amine?
The InChIKey is ZFTRVTZNPJXRBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32BN/c1-6-11-22-18-27(25-15-10-9-13-23(22)25)28(29(19(2)3)20(4)5)26-17-16-21-12-7-8-14-24(21)26/h6-10,12-20,22,26H,1,11H2,2-5H3.
What are the key properties of N-[1H-inden-1-yl-(3-prop-2-enyl-3H-inden-1-yl)boranyl]-N-propan-2-ylpropan-2-amine?
N-[1H-inden-1-yl-(3-prop-2-enyl-3H-inden-1-yl)boranyl]-N-propan-2-ylpropan-2-amine has a molecular weight of 381.37 g/mol, XLogP of 6.74, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1H-inden-1-yl-(3-prop-2-enyl-3H-inden-1-yl)boranyl]-N-propan-2-ylpropan-2-amine is sourced from PubChem (CID 123301084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).