4-[2-(4-nitrophenyl)-4-(1,2,2-triphenylethenyl)phenyl]aniline

C38H28N2O2 — CID 174747150

IUPAC4-[2-(4-nitrophenyl)-4-(1,2,2-triphenylethenyl)phenyl]aniline
SMILESNc1ccc(-c2ccc(C(=C(c3ccccc3)c3ccccc3)c3ccccc3)cc2-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C38H28N2O2/c39-33-21-16-27(17-22-33)35-25-20-32(26-36(35)28-18-23-34(24-19-28)40(41)42)38(31-14-8-3-9-15-31)37(29-10-4-1-5-11-29)30-12-6-2-7-13-30/h1-26H,39H2
InChIKeyMLCFLMIAGZKDAH-UHFFFAOYSA-N
MW544.65 g/mol
LogP9.52
Rot. Bonds7

About 4-[2-(4-nitrophenyl)-4-(1,2,2-triphenylethenyl)phenyl]aniline

4-[2-(4-nitrophenyl)-4-(1,2,2-triphenylethenyl)phenyl]aniline (PubChem CID 174747150) has the molecular formula C38H28N2O2 and a molecular weight of 544.65 g/mol. Its IUPAC name is 4-[2-(4-nitrophenyl)-4-(1,2,2-triphenylethenyl)phenyl]aniline.

Molecular Properties

Compound Name4-[2-(4-nitrophenyl)-4-(1,2,2-triphenylethenyl)phenyl]aniline
PubChem CID174747150
Molecular FormulaC38H28N2O2
Molecular Weight544.65 g/mol
Exact Mass544.22
IUPAC Name4-[2-(4-nitrophenyl)-4-(1,2,2-triphenylethenyl)phenyl]aniline
SMILESNc1ccc(-c2ccc(C(=C(c3ccccc3)c3ccccc3)c3ccccc3)cc2-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C38H28N2O2/c39-33-21-16-27(17-22-33)35-25-20-32(26-36(35)28-18-23-34(24-19-28)40(41)42)38(31-14-8-3-9-15-31)37(29-10-4-1-5-11-29)30-12-6-2-7-13-30/h1-26H,39H2
InChIKeyMLCFLMIAGZKDAH-UHFFFAOYSA-N
XLogP9.52
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.65
LogP ≤ 59.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(4-nitrophenyl)-4-phenylbenzoate
CID 71664817
4-(4-nitro-2-phenylphenyl)phenol
CID 174946678
(4-aminophenyl)-phenylmethanol;(4-aminophenyl)-phenylmethanone;(4-nitrophenyl)-phenylmethanone
CID 157315680
1-[(E)-2-(4-nitrophenyl)ethenyl]-4-[(E)-2-[4-(1,2,2-triphenylethenyl)phenyl]ethenyl]benzene
CID 122387900
1-[(E)-2-(4-nitrophenyl)ethenyl]-4-(1,2,2-triphenylethenyl)benzene
CID 122387898
1-(4-nitrophenyl)-2-[2-[2-[2-(4-nitrophenyl)phenyl]phenyl]phenyl]benzene
CID 102592061
4-(2,4-dinitrophenyl)benzoic acid
CID 57346496
hydrazine;(4-nitrophenyl)-phenylmethanone;hydrochloride
CID 172745216
1-(4-aminophenyl)ethanone;1-(4-nitrophenyl)ethanone
CID 174531319
6-(4-aminophenyl)-2,3-bis(4-nitrophenyl)aniline
CID 174929403
N,N-bis[4-(4-aminophenyl)phenyl]-4-nitrobenzamide
CID 141325798
4-nitroaniline;perchloric acid
CID 86177986

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-nitrophenyl)-4-(1,2,2-triphenylethenyl)phenyl]aniline?
The IUPAC name of 4-[2-(4-nitrophenyl)-4-(1,2,2-triphenylethenyl)phenyl]aniline (CID 174747150) is 4-[2-(4-nitrophenyl)-4-(1,2,2-triphenylethenyl)phenyl]aniline.
What is the SMILES notation for 4-[2-(4-nitrophenyl)-4-(1,2,2-triphenylethenyl)phenyl]aniline?
The canonical SMILES for 4-[2-(4-nitrophenyl)-4-(1,2,2-triphenylethenyl)phenyl]aniline is Nc1ccc(-c2ccc(C(=C(c3ccccc3)c3ccccc3)c3ccccc3)cc2-c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 4-[2-(4-nitrophenyl)-4-(1,2,2-triphenylethenyl)phenyl]aniline?
The InChIKey is MLCFLMIAGZKDAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28N2O2/c39-33-21-16-27(17-22-33)35-25-20-32(26-36(35)28-18-23-34(24-19-28)40(41)42)38(31-14-8-3-9-15-31)37(29-10-4-1-5-11-29)30-12-6-2-7-13-30/h1-26H,39H2.
What are the key properties of 4-[2-(4-nitrophenyl)-4-(1,2,2-triphenylethenyl)phenyl]aniline?
4-[2-(4-nitrophenyl)-4-(1,2,2-triphenylethenyl)phenyl]aniline has a molecular weight of 544.65 g/mol, XLogP of 9.52, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-nitrophenyl)-4-(1,2,2-triphenylethenyl)phenyl]aniline is sourced from PubChem (CID 174747150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).