4-[9-(pyridin-4-ylmethyl)fluoren-9-yl]butanenitrile;hydrate;hydrochloride

C23H23ClN2O — CID 21465320

IUPAC4-[9-(pyridin-4-ylmethyl)fluoren-9-yl]butanenitrile;hydrate;hydrochloride
SMILESCl.N#CCCCC1(Cc2ccncc2)c2ccccc2-c2ccccc21.O
InChIInChI=1S/C23H20N2.ClH.H2O/c24-14-6-5-13-23(17-18-11-15-25-16-12-18)21-9-3-1-7-19(21)20-8-2-4-10-22(20)23;;/h1-4,7-12,15-16H,5-6,13,17H2;1H;1H2
InChIKeyQMIRPLMGYIIDQC-UHFFFAOYSA-N
MW378.90 g/mol
LogP4.88
Rot. Bonds5

About 4-[9-(pyridin-4-ylmethyl)fluoren-9-yl]butanenitrile;hydrate;hydrochloride

4-[9-(pyridin-4-ylmethyl)fluoren-9-yl]butanenitrile;hydrate;hydrochloride (PubChem CID 21465320) has the molecular formula C23H23ClN2O and a molecular weight of 378.90 g/mol. Its IUPAC name is 4-[9-(pyridin-4-ylmethyl)fluoren-9-yl]butanenitrile;hydrate;hydrochloride.

Molecular Properties

Compound Name4-[9-(pyridin-4-ylmethyl)fluoren-9-yl]butanenitrile;hydrate;hydrochloride
PubChem CID21465320
Molecular FormulaC23H23ClN2O
Molecular Weight378.90 g/mol
Exact Mass378.15
IUPAC Name4-[9-(pyridin-4-ylmethyl)fluoren-9-yl]butanenitrile;hydrate;hydrochloride
SMILESCl.N#CCCCC1(Cc2ccncc2)c2ccccc2-c2ccccc21.O
InChIInChI=1S/C23H20N2.ClH.H2O/c24-14-6-5-13-23(17-18-11-15-25-16-12-18)21-9-3-1-7-19(21)20-8-2-4-10-22(20)23;;/h1-4,7-12,15-16H,5-6,13,17H2;1H;1H2
InChIKeyQMIRPLMGYIIDQC-UHFFFAOYSA-N
XLogP4.88
TPSA68.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.90
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[9-(pyridin-4-ylmethyl)fluoren-9-yl]butanenitrile;hydrate;hydrochloride?
The IUPAC name of 4-[9-(pyridin-4-ylmethyl)fluoren-9-yl]butanenitrile;hydrate;hydrochloride (CID 21465320) is 4-[9-(pyridin-4-ylmethyl)fluoren-9-yl]butanenitrile;hydrate;hydrochloride.
What is the SMILES notation for 4-[9-(pyridin-4-ylmethyl)fluoren-9-yl]butanenitrile;hydrate;hydrochloride?
The canonical SMILES for 4-[9-(pyridin-4-ylmethyl)fluoren-9-yl]butanenitrile;hydrate;hydrochloride is Cl.N#CCCCC1(Cc2ccncc2)c2ccccc2-c2ccccc21.O.
What is the InChIKey of 4-[9-(pyridin-4-ylmethyl)fluoren-9-yl]butanenitrile;hydrate;hydrochloride?
The InChIKey is QMIRPLMGYIIDQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2.ClH.H2O/c24-14-6-5-13-23(17-18-11-15-25-16-12-18)21-9-3-1-7-19(21)20-8-2-4-10-22(20)23;;/h1-4,7-12,15-16H,5-6,13,17H2;1H;1H2.
What are the key properties of 4-[9-(pyridin-4-ylmethyl)fluoren-9-yl]butanenitrile;hydrate;hydrochloride?
4-[9-(pyridin-4-ylmethyl)fluoren-9-yl]butanenitrile;hydrate;hydrochloride has a molecular weight of 378.90 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-(pyridin-4-ylmethyl)fluoren-9-yl]butanenitrile;hydrate;hydrochloride is sourced from PubChem (CID 21465320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).