3-[9-(3-phenylmethoxypent-4-ynyl)fluoren-9-yl]propanenitrile

C28H25NO — CID 11257835

IUPAC3-[9-(3-phenylmethoxypent-4-ynyl)fluoren-9-yl]propanenitrile
SMILESC#CC(CCC1(CCC#N)c2ccccc2-c2ccccc21)OCc1ccccc1
InChIInChI=1S/C28H25NO/c1-2-23(30-21-22-11-4-3-5-12-22)17-19-28(18-10-20-29)26-15-8-6-13-24(26)25-14-7-9-16-27(25)28/h1,3-9,11-16,23H,10,17-19,21H2
InChIKeyAGJHSEOZICMTLY-UHFFFAOYSA-N
MW391.51 g/mol
LogP6.26
Rot. Bonds8

About 3-[9-(3-phenylmethoxypent-4-ynyl)fluoren-9-yl]propanenitrile

3-[9-(3-phenylmethoxypent-4-ynyl)fluoren-9-yl]propanenitrile (PubChem CID 11257835) has the molecular formula C28H25NO and a molecular weight of 391.51 g/mol. Its IUPAC name is 3-[9-(3-phenylmethoxypent-4-ynyl)fluoren-9-yl]propanenitrile.

Molecular Properties

Compound Name3-[9-(3-phenylmethoxypent-4-ynyl)fluoren-9-yl]propanenitrile
PubChem CID11257835
Molecular FormulaC28H25NO
Molecular Weight391.51 g/mol
Exact Mass391.19
IUPAC Name3-[9-(3-phenylmethoxypent-4-ynyl)fluoren-9-yl]propanenitrile
SMILESC#CC(CCC1(CCC#N)c2ccccc2-c2ccccc21)OCc1ccccc1
InChIInChI=1S/C28H25NO/c1-2-23(30-21-22-11-4-3-5-12-22)17-19-28(18-10-20-29)26-15-8-6-13-24(26)25-14-7-9-16-27(25)28/h1,3-9,11-16,23H,10,17-19,21H2
InChIKeyAGJHSEOZICMTLY-UHFFFAOYSA-N
XLogP6.26
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.51
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[9-(3-phenylmethoxypent-4-ynyl)fluoren-9-yl]propanenitrile?
The IUPAC name of 3-[9-(3-phenylmethoxypent-4-ynyl)fluoren-9-yl]propanenitrile (CID 11257835) is 3-[9-(3-phenylmethoxypent-4-ynyl)fluoren-9-yl]propanenitrile.
What is the SMILES notation for 3-[9-(3-phenylmethoxypent-4-ynyl)fluoren-9-yl]propanenitrile?
The canonical SMILES for 3-[9-(3-phenylmethoxypent-4-ynyl)fluoren-9-yl]propanenitrile is C#CC(CCC1(CCC#N)c2ccccc2-c2ccccc21)OCc1ccccc1.
What is the InChIKey of 3-[9-(3-phenylmethoxypent-4-ynyl)fluoren-9-yl]propanenitrile?
The InChIKey is AGJHSEOZICMTLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25NO/c1-2-23(30-21-22-11-4-3-5-12-22)17-19-28(18-10-20-29)26-15-8-6-13-24(26)25-14-7-9-16-27(25)28/h1,3-9,11-16,23H,10,17-19,21H2.
What are the key properties of 3-[9-(3-phenylmethoxypent-4-ynyl)fluoren-9-yl]propanenitrile?
3-[9-(3-phenylmethoxypent-4-ynyl)fluoren-9-yl]propanenitrile has a molecular weight of 391.51 g/mol, XLogP of 6.26, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-(3-phenylmethoxypent-4-ynyl)fluoren-9-yl]propanenitrile is sourced from PubChem (CID 11257835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).