N-[(Z)-1,3-bis(3-fluorophenyl)-3-iminoprop-1-enyl]-4-[10-[4-[3,5-bis(3-fluorophenyl)pyrazol-1-yl]phenyl]anthracen-9-yl]aniline

C56H36F4N4 — CID 163826518

IUPACN-[(Z)-1,3-bis(3-fluorophenyl)-3-iminoprop-1-enyl]-4-[10-[4-[3,5-bis(3-fluorophenyl)pyrazol-1-yl]phenyl]anthracen-9-yl]aniline
SMILES[H]/N=C(/C=C(\Nc1ccc(-c2c3ccccc3c(-c3ccc(-n4nc(-c5cccc(F)c5)cc4-c4cccc(F)c4)cc3)c3ccccc23)cc1)c1cccc(F)c1)c1cccc(F)c1
InChIInChI=1S/C56H36F4N4/c57-41-13-5-9-37(29-41)51(61)33-52(38-10-6-14-42(58)30-38)62-45-25-21-35(22-26-45)55-47-17-1-3-19-49(47)56(50-20-4-2-18-48(50)55)36-23-27-46(28-24-36)64-54(40-12-8-16-44(60)32-40)34-53(63-64)39-11-7-15-43(59)31-39/h1-34,61-62H/b52-33-,61-51-
InChIKeyNZYFLGCLXSKNEX-GLLHQYRYSA-N
MW840.92 g/mol
LogP14.92
Rot. Bonds10

About N-[(Z)-1,3-bis(3-fluorophenyl)-3-iminoprop-1-enyl]-4-[10-[4-[3,5-bis(3-fluorophenyl)pyrazol-1-yl]phenyl]anthracen-9-yl]aniline

N-[(Z)-1,3-bis(3-fluorophenyl)-3-iminoprop-1-enyl]-4-[10-[4-[3,5-bis(3-fluorophenyl)pyrazol-1-yl]phenyl]anthracen-9-yl]aniline (PubChem CID 163826518) has the molecular formula C56H36F4N4 and a molecular weight of 840.92 g/mol. Its IUPAC name is N-[(Z)-1,3-bis(3-fluorophenyl)-3-iminoprop-1-enyl]-4-[10-[4-[3,5-bis(3-fluorophenyl)pyrazol-1-yl]phenyl]anthracen-9-yl]aniline.

Molecular Properties

Compound NameN-[(Z)-1,3-bis(3-fluorophenyl)-3-iminoprop-1-enyl]-4-[10-[4-[3,5-bis(3-fluorophenyl)pyrazol-1-yl]phenyl]anthracen-9-yl]aniline
PubChem CID163826518
Molecular FormulaC56H36F4N4
Molecular Weight840.92 g/mol
Exact Mass840.29
IUPAC NameN-[(Z)-1,3-bis(3-fluorophenyl)-3-iminoprop-1-enyl]-4-[10-[4-[3,5-bis(3-fluorophenyl)pyrazol-1-yl]phenyl]anthracen-9-yl]aniline
SMILES[H]/N=C(/C=C(\Nc1ccc(-c2c3ccccc3c(-c3ccc(-n4nc(-c5cccc(F)c5)cc4-c4cccc(F)c4)cc3)c3ccccc23)cc1)c1cccc(F)c1)c1cccc(F)c1
InChIInChI=1S/C56H36F4N4/c57-41-13-5-9-37(29-41)51(61)33-52(38-10-6-14-42(58)30-38)62-45-25-21-35(22-26-45)55-47-17-1-3-19-49(47)56(50-20-4-2-18-48(50)55)36-23-27-46(28-24-36)64-54(40-12-8-16-44(60)32-40)34-53(63-64)39-11-7-15-43(59)31-39/h1-34,61-62H/b52-33-,61-51-
InChIKeyNZYFLGCLXSKNEX-GLLHQYRYSA-N
XLogP14.92
TPSA53.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.92
LogP ≤ 514.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1,3-bis(3-fluorophenyl)-3-iminoprop-1-enyl]-4-[10-[4-[3,5-bis(3-fluorophenyl)pyrazol-1-yl]phenyl]anthracen-9-yl]aniline?
The IUPAC name of N-[(Z)-1,3-bis(3-fluorophenyl)-3-iminoprop-1-enyl]-4-[10-[4-[3,5-bis(3-fluorophenyl)pyrazol-1-yl]phenyl]anthracen-9-yl]aniline (CID 163826518) is N-[(Z)-1,3-bis(3-fluorophenyl)-3-iminoprop-1-enyl]-4-[10-[4-[3,5-bis(3-fluorophenyl)pyrazol-1-yl]phenyl]anthracen-9-yl]aniline.
What is the SMILES notation for N-[(Z)-1,3-bis(3-fluorophenyl)-3-iminoprop-1-enyl]-4-[10-[4-[3,5-bis(3-fluorophenyl)pyrazol-1-yl]phenyl]anthracen-9-yl]aniline?
The canonical SMILES for N-[(Z)-1,3-bis(3-fluorophenyl)-3-iminoprop-1-enyl]-4-[10-[4-[3,5-bis(3-fluorophenyl)pyrazol-1-yl]phenyl]anthracen-9-yl]aniline is [H]/N=C(/C=C(\Nc1ccc(-c2c3ccccc3c(-c3ccc(-n4nc(-c5cccc(F)c5)cc4-c4cccc(F)c4)cc3)c3ccccc23)cc1)c1cccc(F)c1)c1cccc(F)c1.
What is the InChIKey of N-[(Z)-1,3-bis(3-fluorophenyl)-3-iminoprop-1-enyl]-4-[10-[4-[3,5-bis(3-fluorophenyl)pyrazol-1-yl]phenyl]anthracen-9-yl]aniline?
The InChIKey is NZYFLGCLXSKNEX-GLLHQYRYSA-N. The full InChI is InChI=1S/C56H36F4N4/c57-41-13-5-9-37(29-41)51(61)33-52(38-10-6-14-42(58)30-38)62-45-25-21-35(22-26-45)55-47-17-1-3-19-49(47)56(50-20-4-2-18-48(50)55)36-23-27-46(28-24-36)64-54(40-12-8-16-44(60)32-40)34-53(63-64)39-11-7-15-43(59)31-39/h1-34,61-62H/b52-33-,61-51-.
What are the key properties of N-[(Z)-1,3-bis(3-fluorophenyl)-3-iminoprop-1-enyl]-4-[10-[4-[3,5-bis(3-fluorophenyl)pyrazol-1-yl]phenyl]anthracen-9-yl]aniline?
N-[(Z)-1,3-bis(3-fluorophenyl)-3-iminoprop-1-enyl]-4-[10-[4-[3,5-bis(3-fluorophenyl)pyrazol-1-yl]phenyl]anthracen-9-yl]aniline has a molecular weight of 840.92 g/mol, XLogP of 14.92, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1,3-bis(3-fluorophenyl)-3-iminoprop-1-enyl]-4-[10-[4-[3,5-bis(3-fluorophenyl)pyrazol-1-yl]phenyl]anthracen-9-yl]aniline is sourced from PubChem (CID 163826518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).