4-[6-(4-cyanophenyl)-3,8-bis(4-fluorophenyl)pyren-1-yl]benzonitrile

C42H22F2N2 — CID 163677132

IUPAC4-[6-(4-cyanophenyl)-3,8-bis(4-fluorophenyl)pyren-1-yl]benzonitrile
SMILESN#Cc1ccc(-c2cc(-c3ccc(F)cc3)c3ccc4c(-c5ccc(C#N)cc5)cc(-c5ccc(F)cc5)c5ccc2c3c54)cc1
InChIInChI=1S/C42H22F2N2/c43-31-13-9-29(10-14-31)39-21-37(27-5-1-25(23-45)2-6-27)33-17-19-36-40(30-11-15-32(44)16-12-30)22-38(28-7-3-26(24-46)4-8-28)34-18-20-35(39)41(33)42(34)36/h1-22H
InChIKeyJHQDHWNSOGKOQX-UHFFFAOYSA-N
MW592.65 g/mol
LogP11.27
Rot. Bonds4

About 4-[6-(4-cyanophenyl)-3,8-bis(4-fluorophenyl)pyren-1-yl]benzonitrile

4-[6-(4-cyanophenyl)-3,8-bis(4-fluorophenyl)pyren-1-yl]benzonitrile (PubChem CID 163677132) has the molecular formula C42H22F2N2 and a molecular weight of 592.65 g/mol. Its IUPAC name is 4-[6-(4-cyanophenyl)-3,8-bis(4-fluorophenyl)pyren-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[6-(4-cyanophenyl)-3,8-bis(4-fluorophenyl)pyren-1-yl]benzonitrile
PubChem CID163677132
Molecular FormulaC42H22F2N2
Molecular Weight592.65 g/mol
Exact Mass592.18
IUPAC Name4-[6-(4-cyanophenyl)-3,8-bis(4-fluorophenyl)pyren-1-yl]benzonitrile
SMILESN#Cc1ccc(-c2cc(-c3ccc(F)cc3)c3ccc4c(-c5ccc(C#N)cc5)cc(-c5ccc(F)cc5)c5ccc2c3c54)cc1
InChIInChI=1S/C42H22F2N2/c43-31-13-9-29(10-14-31)39-21-37(27-5-1-25(23-45)2-6-27)33-17-19-36-40(30-11-15-32(44)16-12-30)22-38(28-7-3-26(24-46)4-8-28)34-18-20-35(39)41(33)42(34)36/h1-22H
InChIKeyJHQDHWNSOGKOQX-UHFFFAOYSA-N
XLogP11.27
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.65
LogP ≤ 511.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-cyanophenyl)-3,8-bis(4-fluorophenyl)pyren-1-yl]benzonitrile?
The IUPAC name of 4-[6-(4-cyanophenyl)-3,8-bis(4-fluorophenyl)pyren-1-yl]benzonitrile (CID 163677132) is 4-[6-(4-cyanophenyl)-3,8-bis(4-fluorophenyl)pyren-1-yl]benzonitrile.
What is the SMILES notation for 4-[6-(4-cyanophenyl)-3,8-bis(4-fluorophenyl)pyren-1-yl]benzonitrile?
The canonical SMILES for 4-[6-(4-cyanophenyl)-3,8-bis(4-fluorophenyl)pyren-1-yl]benzonitrile is N#Cc1ccc(-c2cc(-c3ccc(F)cc3)c3ccc4c(-c5ccc(C#N)cc5)cc(-c5ccc(F)cc5)c5ccc2c3c54)cc1.
What is the InChIKey of 4-[6-(4-cyanophenyl)-3,8-bis(4-fluorophenyl)pyren-1-yl]benzonitrile?
The InChIKey is JHQDHWNSOGKOQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H22F2N2/c43-31-13-9-29(10-14-31)39-21-37(27-5-1-25(23-45)2-6-27)33-17-19-36-40(30-11-15-32(44)16-12-30)22-38(28-7-3-26(24-46)4-8-28)34-18-20-35(39)41(33)42(34)36/h1-22H.
What are the key properties of 4-[6-(4-cyanophenyl)-3,8-bis(4-fluorophenyl)pyren-1-yl]benzonitrile?
4-[6-(4-cyanophenyl)-3,8-bis(4-fluorophenyl)pyren-1-yl]benzonitrile has a molecular weight of 592.65 g/mol, XLogP of 11.27, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-cyanophenyl)-3,8-bis(4-fluorophenyl)pyren-1-yl]benzonitrile is sourced from PubChem (CID 163677132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).