3-fluoro-6-(6-hexylnaphthalen-2-yl)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile

C27H28FN — CID 139849824

IUPAC3-fluoro-6-(6-hexylnaphthalen-2-yl)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
SMILESCCCCCCc1ccc2cc(C3CCc4cc(C#N)c(F)cc4C3)ccc2c1
InChIInChI=1S/C27H28FN/c1-2-3-4-5-6-19-7-8-21-14-22(10-9-20(21)13-19)23-11-12-24-16-26(18-29)27(28)17-25(24)15-23/h7-10,13-14,16-17,23H,2-6,11-12,15H2,1H3
InChIKeyVOQAPDHBHATRTK-UHFFFAOYSA-N
MW385.53 g/mol
LogP7.25
Rot. Bonds6

About 3-fluoro-6-(6-hexylnaphthalen-2-yl)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile

3-fluoro-6-(6-hexylnaphthalen-2-yl)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile (PubChem CID 139849824) has the molecular formula C27H28FN and a molecular weight of 385.53 g/mol. Its IUPAC name is 3-fluoro-6-(6-hexylnaphthalen-2-yl)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile.

Molecular Properties

Compound Name3-fluoro-6-(6-hexylnaphthalen-2-yl)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
PubChem CID139849824
Molecular FormulaC27H28FN
Molecular Weight385.53 g/mol
Exact Mass385.22
IUPAC Name3-fluoro-6-(6-hexylnaphthalen-2-yl)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
SMILESCCCCCCc1ccc2cc(C3CCc4cc(C#N)c(F)cc4C3)ccc2c1
InChIInChI=1S/C27H28FN/c1-2-3-4-5-6-19-7-8-21-14-22(10-9-20(21)13-19)23-11-12-24-16-26(18-29)27(28)17-25(24)15-23/h7-10,13-14,16-17,23H,2-6,11-12,15H2,1H3
InChIKeyVOQAPDHBHATRTK-UHFFFAOYSA-N
XLogP7.25
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.53
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 3-fluoro-6-(6-hexylnaphthalen-2-yl)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?
The IUPAC name of 3-fluoro-6-(6-hexylnaphthalen-2-yl)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile (CID 139849824) is 3-fluoro-6-(6-hexylnaphthalen-2-yl)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile.
What is the SMILES notation for 3-fluoro-6-(6-hexylnaphthalen-2-yl)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?
The canonical SMILES for 3-fluoro-6-(6-hexylnaphthalen-2-yl)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile is CCCCCCc1ccc2cc(C3CCc4cc(C#N)c(F)cc4C3)ccc2c1.
What is the InChIKey of 3-fluoro-6-(6-hexylnaphthalen-2-yl)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?
The InChIKey is VOQAPDHBHATRTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN/c1-2-3-4-5-6-19-7-8-21-14-22(10-9-20(21)13-19)23-11-12-24-16-26(18-29)27(28)17-25(24)15-23/h7-10,13-14,16-17,23H,2-6,11-12,15H2,1H3.
What are the key properties of 3-fluoro-6-(6-hexylnaphthalen-2-yl)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?
3-fluoro-6-(6-hexylnaphthalen-2-yl)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile has a molecular weight of 385.53 g/mol, XLogP of 7.25, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-6-(6-hexylnaphthalen-2-yl)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile is sourced from PubChem (CID 139849824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).