4-[[4-[[4-(4-aminophenyl)iminocyclohexa-2,5-dien-1-ylidene]amino]phenyl]methyl]aniline;4-[(4-aminophenyl)methyl]aniline;1-fluoro-4-nitrobenzene

C44H40FN7O2 — CID 161470812

IUPAC4-[[4-[[4-(4-aminophenyl)iminocyclohexa-2,5-dien-1-ylidene]amino]phenyl]methyl]aniline;4-[(4-aminophenyl)methyl]aniline;1-fluoro-4-nitrobenzene
SMILESNc1ccc(Cc2ccc(N)cc2)cc1.Nc1ccc(Cc2ccc(N=C3C=CC(=Nc4ccc(N)cc4)C=C3)cc2)cc1.O=[N+]([O-])c1ccc(F)cc1
InChIInChI=1S/C25H22N4.C13H14N2.C6H4FNO2/c26-20-5-1-18(2-6-20)17-19-3-9-22(10-4-19)28-24-13-15-25(16-14-24)29-23-11-7-21(27)8-12-23;14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11;7-5-1-3-6(4-2-5)8(9)10/h1-16H,17,26-27H2;1-8H,9,14-15H2;1-4H/b28-24-,29-25+;;
InChIKeyWDBAIKBRUDUIOM-QIBHOWIDSA-N
MW717.85 g/mol
LogP9.59
Rot. Bonds7

About 4-[[4-[[4-(4-aminophenyl)iminocyclohexa-2,5-dien-1-ylidene]amino]phenyl]methyl]aniline;4-[(4-aminophenyl)methyl]aniline;1-fluoro-4-nitrobenzene

4-[[4-[[4-(4-aminophenyl)iminocyclohexa-2,5-dien-1-ylidene]amino]phenyl]methyl]aniline;4-[(4-aminophenyl)methyl]aniline;1-fluoro-4-nitrobenzene (PubChem CID 161470812) has the molecular formula C44H40FN7O2 and a molecular weight of 717.85 g/mol. Its IUPAC name is 4-[[4-[[4-(4-aminophenyl)iminocyclohexa-2,5-dien-1-ylidene]amino]phenyl]methyl]aniline;4-[(4-aminophenyl)methyl]aniline;1-fluoro-4-nitrobenzene.

Molecular Properties

Compound Name4-[[4-[[4-(4-aminophenyl)iminocyclohexa-2,5-dien-1-ylidene]amino]phenyl]methyl]aniline;4-[(4-aminophenyl)methyl]aniline;1-fluoro-4-nitrobenzene
PubChem CID161470812
Molecular FormulaC44H40FN7O2
Molecular Weight717.85 g/mol
Exact Mass717.32
IUPAC Name4-[[4-[[4-(4-aminophenyl)iminocyclohexa-2,5-dien-1-ylidene]amino]phenyl]methyl]aniline;4-[(4-aminophenyl)methyl]aniline;1-fluoro-4-nitrobenzene
SMILESNc1ccc(Cc2ccc(N)cc2)cc1.Nc1ccc(Cc2ccc(N=C3C=CC(=Nc4ccc(N)cc4)C=C3)cc2)cc1.O=[N+]([O-])c1ccc(F)cc1
InChIInChI=1S/C25H22N4.C13H14N2.C6H4FNO2/c26-20-5-1-18(2-6-20)17-19-3-9-22(10-4-19)28-24-13-15-25(16-14-24)29-23-11-7-21(27)8-12-23;14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11;7-5-1-3-6(4-2-5)8(9)10/h1-16H,17,26-27H2;1-8H,9,14-15H2;1-4H/b28-24-,29-25+;;
InChIKeyWDBAIKBRUDUIOM-QIBHOWIDSA-N
XLogP9.59
TPSA171.94 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.85
LogP ≤ 59.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Related Compounds

1-(18F)fluoro-4-nitrobenzene;methane
CID 157351409
1-fluoro-4-nitrobenzene;methane;bis(4-methoxyaniline);1-methoxy-4-nitrobenzene;propane
CID 159080860
sodium;hydride;4-nitroaniline
CID 174897540
methanamine;4-nitroaniline
CID 22708932
ethane;1-ethyl-4-nitrobenzene;iodomethane;methane;4-[(4-methylphenyl)methyl]aniline;1,4-xylene
CID 160675425
molecular nitrogen;4-nitroaniline;hydrochloride
CID 175091269
[4-[(4-nitrophenyl)methyl]phenyl]methanol
CID 118428999
1-(4-fluorophenyl)-N-(4-nitrophenyl)methanimine
CID 4290678
4-[(4-nitrophenyl)iminomethyl]aniline
CID 15515058
1-(4-fluorophenyl)-2-(4-nitrophenyl)ethanone
CID 23372647
arsoric acid;tris(4-nitroaniline)
CID 175201940
4-nitroaniline;perchloric acid
CID 86177986

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[4-(4-aminophenyl)iminocyclohexa-2,5-dien-1-ylidene]amino]phenyl]methyl]aniline;4-[(4-aminophenyl)methyl]aniline;1-fluoro-4-nitrobenzene?
The IUPAC name of 4-[[4-[[4-(4-aminophenyl)iminocyclohexa-2,5-dien-1-ylidene]amino]phenyl]methyl]aniline;4-[(4-aminophenyl)methyl]aniline;1-fluoro-4-nitrobenzene (CID 161470812) is 4-[[4-[[4-(4-aminophenyl)iminocyclohexa-2,5-dien-1-ylidene]amino]phenyl]methyl]aniline;4-[(4-aminophenyl)methyl]aniline;1-fluoro-4-nitrobenzene.
What is the SMILES notation for 4-[[4-[[4-(4-aminophenyl)iminocyclohexa-2,5-dien-1-ylidene]amino]phenyl]methyl]aniline;4-[(4-aminophenyl)methyl]aniline;1-fluoro-4-nitrobenzene?
The canonical SMILES for 4-[[4-[[4-(4-aminophenyl)iminocyclohexa-2,5-dien-1-ylidene]amino]phenyl]methyl]aniline;4-[(4-aminophenyl)methyl]aniline;1-fluoro-4-nitrobenzene is Nc1ccc(Cc2ccc(N)cc2)cc1.Nc1ccc(Cc2ccc(N=C3C=CC(=Nc4ccc(N)cc4)C=C3)cc2)cc1.O=[N+]([O-])c1ccc(F)cc1.
What is the InChIKey of 4-[[4-[[4-(4-aminophenyl)iminocyclohexa-2,5-dien-1-ylidene]amino]phenyl]methyl]aniline;4-[(4-aminophenyl)methyl]aniline;1-fluoro-4-nitrobenzene?
The InChIKey is WDBAIKBRUDUIOM-QIBHOWIDSA-N. The full InChI is InChI=1S/C25H22N4.C13H14N2.C6H4FNO2/c26-20-5-1-18(2-6-20)17-19-3-9-22(10-4-19)28-24-13-15-25(16-14-24)29-23-11-7-21(27)8-12-23;14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11;7-5-1-3-6(4-2-5)8(9)10/h1-16H,17,26-27H2;1-8H,9,14-15H2;1-4H/b28-24-,29-25+;;.
What are the key properties of 4-[[4-[[4-(4-aminophenyl)iminocyclohexa-2,5-dien-1-ylidene]amino]phenyl]methyl]aniline;4-[(4-aminophenyl)methyl]aniline;1-fluoro-4-nitrobenzene?
4-[[4-[[4-(4-aminophenyl)iminocyclohexa-2,5-dien-1-ylidene]amino]phenyl]methyl]aniline;4-[(4-aminophenyl)methyl]aniline;1-fluoro-4-nitrobenzene has a molecular weight of 717.85 g/mol, XLogP of 9.59, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[4-(4-aminophenyl)iminocyclohexa-2,5-dien-1-ylidene]amino]phenyl]methyl]aniline;4-[(4-aminophenyl)methyl]aniline;1-fluoro-4-nitrobenzene is sourced from PubChem (CID 161470812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).