1-[(E)-2-(4-nitrophenyl)ethenyl]-4-[(E)-2-[4-(1,2,2-triphenylethenyl)phenyl]ethenyl]benzene

C42H31NO2 — CID 122387900

IUPAC1-[(E)-2-(4-nitrophenyl)ethenyl]-4-[(E)-2-[4-(1,2,2-triphenylethenyl)phenyl]ethenyl]benzene
SMILESO=[N+]([O-])c1ccc(/C=C/c2ccc(/C=C/c3ccc(C(=C(c4ccccc4)c4ccccc4)c4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C42H31NO2/c44-43(45)40-30-26-35(27-31-40)23-21-33-18-16-32(17-19-33)20-22-34-24-28-39(29-25-34)42(38-14-8-3-9-15-38)41(36-10-4-1-5-11-36)37-12-6-2-7-13-37/h1-31H/b22-20+,23-21+
InChIKeyCHHPHMNSALGHPZ-DQPVQCHKSA-N
MW581.72 g/mol
LogP10.94
Rot. Bonds9

About 1-[(E)-2-(4-nitrophenyl)ethenyl]-4-[(E)-2-[4-(1,2,2-triphenylethenyl)phenyl]ethenyl]benzene

1-[(E)-2-(4-nitrophenyl)ethenyl]-4-[(E)-2-[4-(1,2,2-triphenylethenyl)phenyl]ethenyl]benzene (PubChem CID 122387900) has the molecular formula C42H31NO2 and a molecular weight of 581.72 g/mol. Its IUPAC name is 1-[(E)-2-(4-nitrophenyl)ethenyl]-4-[(E)-2-[4-(1,2,2-triphenylethenyl)phenyl]ethenyl]benzene.

Molecular Properties

Compound Name1-[(E)-2-(4-nitrophenyl)ethenyl]-4-[(E)-2-[4-(1,2,2-triphenylethenyl)phenyl]ethenyl]benzene
PubChem CID122387900
Molecular FormulaC42H31NO2
Molecular Weight581.72 g/mol
Exact Mass581.24
IUPAC Name1-[(E)-2-(4-nitrophenyl)ethenyl]-4-[(E)-2-[4-(1,2,2-triphenylethenyl)phenyl]ethenyl]benzene
SMILESO=[N+]([O-])c1ccc(/C=C/c2ccc(/C=C/c3ccc(C(=C(c4ccccc4)c4ccccc4)c4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C42H31NO2/c44-43(45)40-30-26-35(27-31-40)23-21-33-18-16-32(17-19-33)20-22-34-24-28-39(29-25-34)42(38-14-8-3-9-15-38)41(36-10-4-1-5-11-36)37-12-6-2-7-13-37/h1-31H/b22-20+,23-21+
InChIKeyCHHPHMNSALGHPZ-DQPVQCHKSA-N
XLogP10.94
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.72
LogP ≤ 510.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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

1-[(E)-2-(4-nitrophenyl)ethenyl]-4-(1,2,2-triphenylethenyl)benzene
CID 122387898
1-[(E)-2-(4-nitrophenyl)ethenyl]-4-phenylbenzene
CID 6242844
2,3-bis[2-[4-[2-(4-nitrophenyl)-2-phenylethenyl]phenyl]ethenyl]naphthalene
CID 59100524
1-nitro-4-[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]benzene
CID 6258529
1,8-bis[2-[4-[2-(4-nitrophenyl)-2-phenylethenyl]phenyl]ethenyl]naphthalene
CID 59100515
N'-[(E)-2-(4-nitrophenyl)ethenyl]benzenecarboximidamide
CID 13000099
9,10-bis[(E)-2-(4-nitrophenyl)ethenyl]anthracene
CID 15074034
(1E,4E)-1-(4-nitrophenyl)-5-phenylpenta-1,4-dien-3-ol
CID 23263853
(4-nitrophenyl)methyl 4-[(E)-2-phenylethenyl]benzoate
CID 50888339
1-[(E)-2-(4-bromophenyl)-2-phenylethenyl]-4-nitrobenzene
CID 67496997
carbonic acid;(4-nitrophenyl)-phenylmethanone;hydrochloride
CID 175319577
1-[(E)-2-hydroxysulfanylethenyl]-4-nitrobenzene
CID 143668181

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-(4-nitrophenyl)ethenyl]-4-[(E)-2-[4-(1,2,2-triphenylethenyl)phenyl]ethenyl]benzene?
The IUPAC name of 1-[(E)-2-(4-nitrophenyl)ethenyl]-4-[(E)-2-[4-(1,2,2-triphenylethenyl)phenyl]ethenyl]benzene (CID 122387900) is 1-[(E)-2-(4-nitrophenyl)ethenyl]-4-[(E)-2-[4-(1,2,2-triphenylethenyl)phenyl]ethenyl]benzene.
What is the SMILES notation for 1-[(E)-2-(4-nitrophenyl)ethenyl]-4-[(E)-2-[4-(1,2,2-triphenylethenyl)phenyl]ethenyl]benzene?
The canonical SMILES for 1-[(E)-2-(4-nitrophenyl)ethenyl]-4-[(E)-2-[4-(1,2,2-triphenylethenyl)phenyl]ethenyl]benzene is O=[N+]([O-])c1ccc(/C=C/c2ccc(/C=C/c3ccc(C(=C(c4ccccc4)c4ccccc4)c4ccccc4)cc3)cc2)cc1.
What is the InChIKey of 1-[(E)-2-(4-nitrophenyl)ethenyl]-4-[(E)-2-[4-(1,2,2-triphenylethenyl)phenyl]ethenyl]benzene?
The InChIKey is CHHPHMNSALGHPZ-DQPVQCHKSA-N. The full InChI is InChI=1S/C42H31NO2/c44-43(45)40-30-26-35(27-31-40)23-21-33-18-16-32(17-19-33)20-22-34-24-28-39(29-25-34)42(38-14-8-3-9-15-38)41(36-10-4-1-5-11-36)37-12-6-2-7-13-37/h1-31H/b22-20+,23-21+.
What are the key properties of 1-[(E)-2-(4-nitrophenyl)ethenyl]-4-[(E)-2-[4-(1,2,2-triphenylethenyl)phenyl]ethenyl]benzene?
1-[(E)-2-(4-nitrophenyl)ethenyl]-4-[(E)-2-[4-(1,2,2-triphenylethenyl)phenyl]ethenyl]benzene has a molecular weight of 581.72 g/mol, XLogP of 10.94, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-(4-nitrophenyl)ethenyl]-4-[(E)-2-[4-(1,2,2-triphenylethenyl)phenyl]ethenyl]benzene is sourced from PubChem (CID 122387900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).