2-fluoro-5-(N-[6-(N-(4-fluoro-3-isocyanophenyl)anilino)pyren-1-yl]anilino)benzonitrile

C42H24F2N4 — CID 123490645

IUPAC2-fluoro-5-(N-[6-(N-(4-fluoro-3-isocyanophenyl)anilino)pyren-1-yl]anilino)benzonitrile
SMILES[C-]#[N+]c1cc(N(c2ccccc2)c2ccc3ccc4c(N(c5ccccc5)c5ccc(F)c(C#N)c5)ccc5ccc2c3c54)ccc1F
InChIInChI=1S/C42H24F2N4/c1-46-38-25-33(17-21-37(38)44)48(31-10-6-3-7-11-31)40-23-15-28-12-18-34-39(22-14-27-13-19-35(40)42(28)41(27)34)47(30-8-4-2-5-9-30)32-16-20-36(43)29(24-32)26-45/h2-25H
InChIKeyIURUGCOFMPMSRQ-UHFFFAOYSA-N
MW622.68 g/mol
LogP12.22
Rot. Bonds6

About 2-fluoro-5-(N-[6-(N-(4-fluoro-3-isocyanophenyl)anilino)pyren-1-yl]anilino)benzonitrile

2-fluoro-5-(N-[6-(N-(4-fluoro-3-isocyanophenyl)anilino)pyren-1-yl]anilino)benzonitrile (PubChem CID 123490645) has the molecular formula C42H24F2N4 and a molecular weight of 622.68 g/mol. Its IUPAC name is 2-fluoro-5-(N-[6-(N-(4-fluoro-3-isocyanophenyl)anilino)pyren-1-yl]anilino)benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-(N-[6-(N-(4-fluoro-3-isocyanophenyl)anilino)pyren-1-yl]anilino)benzonitrile
PubChem CID123490645
Molecular FormulaC42H24F2N4
Molecular Weight622.68 g/mol
Exact Mass622.20
IUPAC Name2-fluoro-5-(N-[6-(N-(4-fluoro-3-isocyanophenyl)anilino)pyren-1-yl]anilino)benzonitrile
SMILES[C-]#[N+]c1cc(N(c2ccccc2)c2ccc3ccc4c(N(c5ccccc5)c5ccc(F)c(C#N)c5)ccc5ccc2c3c54)ccc1F
InChIInChI=1S/C42H24F2N4/c1-46-38-25-33(17-21-37(38)44)48(31-10-6-3-7-11-31)40-23-15-28-12-18-34-39(22-14-27-13-19-35(40)42(28)41(27)34)47(30-8-4-2-5-9-30)32-16-20-36(43)29(24-32)26-45/h2-25H
InChIKeyIURUGCOFMPMSRQ-UHFFFAOYSA-N
XLogP12.22
TPSA34.63 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.68
LogP ≤ 512.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-(N-[6-(N-(4-fluoro-3-isocyanophenyl)anilino)pyren-1-yl]anilino)benzonitrile?
The IUPAC name of 2-fluoro-5-(N-[6-(N-(4-fluoro-3-isocyanophenyl)anilino)pyren-1-yl]anilino)benzonitrile (CID 123490645) is 2-fluoro-5-(N-[6-(N-(4-fluoro-3-isocyanophenyl)anilino)pyren-1-yl]anilino)benzonitrile.
What is the SMILES notation for 2-fluoro-5-(N-[6-(N-(4-fluoro-3-isocyanophenyl)anilino)pyren-1-yl]anilino)benzonitrile?
The canonical SMILES for 2-fluoro-5-(N-[6-(N-(4-fluoro-3-isocyanophenyl)anilino)pyren-1-yl]anilino)benzonitrile is [C-]#[N+]c1cc(N(c2ccccc2)c2ccc3ccc4c(N(c5ccccc5)c5ccc(F)c(C#N)c5)ccc5ccc2c3c54)ccc1F.
What is the InChIKey of 2-fluoro-5-(N-[6-(N-(4-fluoro-3-isocyanophenyl)anilino)pyren-1-yl]anilino)benzonitrile?
The InChIKey is IURUGCOFMPMSRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24F2N4/c1-46-38-25-33(17-21-37(38)44)48(31-10-6-3-7-11-31)40-23-15-28-12-18-34-39(22-14-27-13-19-35(40)42(28)41(27)34)47(30-8-4-2-5-9-30)32-16-20-36(43)29(24-32)26-45/h2-25H.
What are the key properties of 2-fluoro-5-(N-[6-(N-(4-fluoro-3-isocyanophenyl)anilino)pyren-1-yl]anilino)benzonitrile?
2-fluoro-5-(N-[6-(N-(4-fluoro-3-isocyanophenyl)anilino)pyren-1-yl]anilino)benzonitrile has a molecular weight of 622.68 g/mol, XLogP of 12.22, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-(N-[6-(N-(4-fluoro-3-isocyanophenyl)anilino)pyren-1-yl]anilino)benzonitrile is sourced from PubChem (CID 123490645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).