1-benzhydrylidene-3,5,6,7,8,8a-hexahydro-2H-indolizine

C21H23N — CID 12876530

IUPAC1-benzhydrylidene-3,5,6,7,8,8a-hexahydro-2H-indolizine
SMILESc1ccc(C(=C2CCN3CCCCC23)c2ccccc2)cc1
InChIInChI=1S/C21H23N/c1-3-9-17(10-4-1)21(18-11-5-2-6-12-18)19-14-16-22-15-8-7-13-20(19)22/h1-6,9-12,20H,7-8,13-16H2
InChIKeyPCKMKOIOHPIGSJ-UHFFFAOYSA-N
MW289.42 g/mol
LogP4.75
Rot. Bonds2

About 1-benzhydrylidene-3,5,6,7,8,8a-hexahydro-2H-indolizine

1-benzhydrylidene-3,5,6,7,8,8a-hexahydro-2H-indolizine (PubChem CID 12876530) has the molecular formula C21H23N and a molecular weight of 289.42 g/mol. Its IUPAC name is 1-benzhydrylidene-3,5,6,7,8,8a-hexahydro-2H-indolizine.

Molecular Properties

Compound Name1-benzhydrylidene-3,5,6,7,8,8a-hexahydro-2H-indolizine
PubChem CID12876530
Molecular FormulaC21H23N
Molecular Weight289.42 g/mol
Exact Mass289.18
IUPAC Name1-benzhydrylidene-3,5,6,7,8,8a-hexahydro-2H-indolizine
SMILESc1ccc(C(=C2CCN3CCCCC23)c2ccccc2)cc1
InChIInChI=1S/C21H23N/c1-3-9-17(10-4-1)21(18-11-5-2-6-12-18)19-14-16-22-15-8-7-13-20(19)22/h1-6,9-12,20H,7-8,13-16H2
InChIKeyPCKMKOIOHPIGSJ-UHFFFAOYSA-N
XLogP4.75
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-benzhydrylidene-3,5,6,7,8,8a-hexahydro-2H-indolizine?
The IUPAC name of 1-benzhydrylidene-3,5,6,7,8,8a-hexahydro-2H-indolizine (CID 12876530) is 1-benzhydrylidene-3,5,6,7,8,8a-hexahydro-2H-indolizine.
What is the SMILES notation for 1-benzhydrylidene-3,5,6,7,8,8a-hexahydro-2H-indolizine?
The canonical SMILES for 1-benzhydrylidene-3,5,6,7,8,8a-hexahydro-2H-indolizine is c1ccc(C(=C2CCN3CCCCC23)c2ccccc2)cc1.
What is the InChIKey of 1-benzhydrylidene-3,5,6,7,8,8a-hexahydro-2H-indolizine?
The InChIKey is PCKMKOIOHPIGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N/c1-3-9-17(10-4-1)21(18-11-5-2-6-12-18)19-14-16-22-15-8-7-13-20(19)22/h1-6,9-12,20H,7-8,13-16H2.
What are the key properties of 1-benzhydrylidene-3,5,6,7,8,8a-hexahydro-2H-indolizine?
1-benzhydrylidene-3,5,6,7,8,8a-hexahydro-2H-indolizine has a molecular weight of 289.42 g/mol, XLogP of 4.75, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydrylidene-3,5,6,7,8,8a-hexahydro-2H-indolizine is sourced from PubChem (CID 12876530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).