2-[4-[bis[4-(4-fluorophenyl)piperidin-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile

C32H30F2N4 — CID 21018127

IUPAC2-[4-[bis[4-(4-fluorophenyl)piperidin-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]C(C#N)=c1ccc(=C(N2CCC(c3ccc(F)cc3)CC2)N2CCC(c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C32H30F2N4/c1-36-31(22-35)27-2-4-28(5-3-27)32(37-18-14-25(15-19-37)23-6-10-29(33)11-7-23)38-20-16-26(17-21-38)24-8-12-30(34)13-9-24/h2-13,25-26H,14-21H2
InChIKeyUHQFAXMPDWUHDS-UHFFFAOYSA-N
MW508.62 g/mol
LogP5.34
Rot. Bonds4

About 2-[4-[bis[4-(4-fluorophenyl)piperidin-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile

2-[4-[bis[4-(4-fluorophenyl)piperidin-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile (PubChem CID 21018127) has the molecular formula C32H30F2N4 and a molecular weight of 508.62 g/mol. Its IUPAC name is 2-[4-[bis[4-(4-fluorophenyl)piperidin-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

Compound Name2-[4-[bis[4-(4-fluorophenyl)piperidin-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile
PubChem CID21018127
Molecular FormulaC32H30F2N4
Molecular Weight508.62 g/mol
Exact Mass508.24
IUPAC Name2-[4-[bis[4-(4-fluorophenyl)piperidin-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]C(C#N)=c1ccc(=C(N2CCC(c3ccc(F)cc3)CC2)N2CCC(c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C32H30F2N4/c1-36-31(22-35)27-2-4-28(5-3-27)32(37-18-14-25(15-19-37)23-6-10-29(33)11-7-23)38-20-16-26(17-21-38)24-8-12-30(34)13-9-24/h2-13,25-26H,14-21H2
InChIKeyUHQFAXMPDWUHDS-UHFFFAOYSA-N
XLogP5.34
TPSA34.63 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.62
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[bis[4-(4-fluorophenyl)piperidin-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile?
The IUPAC name of 2-[4-[bis[4-(4-fluorophenyl)piperidin-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile (CID 21018127) is 2-[4-[bis[4-(4-fluorophenyl)piperidin-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile.
What is the SMILES notation for 2-[4-[bis[4-(4-fluorophenyl)piperidin-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile?
The canonical SMILES for 2-[4-[bis[4-(4-fluorophenyl)piperidin-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]C(C#N)=c1ccc(=C(N2CCC(c3ccc(F)cc3)CC2)N2CCC(c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of 2-[4-[bis[4-(4-fluorophenyl)piperidin-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile?
The InChIKey is UHQFAXMPDWUHDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F2N4/c1-36-31(22-35)27-2-4-28(5-3-27)32(37-18-14-25(15-19-37)23-6-10-29(33)11-7-23)38-20-16-26(17-21-38)24-8-12-30(34)13-9-24/h2-13,25-26H,14-21H2.
What are the key properties of 2-[4-[bis[4-(4-fluorophenyl)piperidin-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile?
2-[4-[bis[4-(4-fluorophenyl)piperidin-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile has a molecular weight of 508.62 g/mol, XLogP of 5.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[bis[4-(4-fluorophenyl)piperidin-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 21018127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).