1,8-bis[2-[4-[2-(4-nitrophenyl)-2-phenylethenyl]phenyl]ethenyl]naphthalene

C54H38N2O4 — CID 59100515

IUPAC1,8-bis[2-[4-[2-(4-nitrophenyl)-2-phenylethenyl]phenyl]ethenyl]naphthalene
SMILESO=[N+]([O-])c1ccc(C(=Cc2ccc(C=Cc3cccc4cccc(C=Cc5ccc(C=C(c6ccccc6)c6ccc([N+](=O)[O-])cc6)cc5)c34)cc2)c2ccccc2)cc1
InChIInChI=1S/C54H38N2O4/c57-55(58)50-33-29-45(30-34-50)52(43-9-3-1-4-10-43)37-41-21-17-39(18-22-41)25-27-48-15-7-13-47-14-8-16-49(54(47)48)28-26-40-19-23-42(24-20-40)38-53(44-11-5-2-6-12-44)46-31-35-51(36-32-46)56(59)60/h1-38H
InChIKeyHENNURBHXHPEPO-UHFFFAOYSA-N
MW778.91 g/mol
LogP14.17
Rot. Bonds12

About 1,8-bis[2-[4-[2-(4-nitrophenyl)-2-phenylethenyl]phenyl]ethenyl]naphthalene

1,8-bis[2-[4-[2-(4-nitrophenyl)-2-phenylethenyl]phenyl]ethenyl]naphthalene (PubChem CID 59100515) has the molecular formula C54H38N2O4 and a molecular weight of 778.91 g/mol. Its IUPAC name is 1,8-bis[2-[4-[2-(4-nitrophenyl)-2-phenylethenyl]phenyl]ethenyl]naphthalene.

Molecular Properties

Compound Name1,8-bis[2-[4-[2-(4-nitrophenyl)-2-phenylethenyl]phenyl]ethenyl]naphthalene
PubChem CID59100515
Molecular FormulaC54H38N2O4
Molecular Weight778.91 g/mol
Exact Mass778.28
IUPAC Name1,8-bis[2-[4-[2-(4-nitrophenyl)-2-phenylethenyl]phenyl]ethenyl]naphthalene
SMILESO=[N+]([O-])c1ccc(C(=Cc2ccc(C=Cc3cccc4cccc(C=Cc5ccc(C=C(c6ccccc6)c6ccc([N+](=O)[O-])cc6)cc5)c34)cc2)c2ccccc2)cc1
InChIInChI=1S/C54H38N2O4/c57-55(58)50-33-29-45(30-34-50)52(43-9-3-1-4-10-43)37-41-21-17-39(18-22-41)25-27-48-15-7-13-47-14-8-16-49(54(47)48)28-26-40-19-23-42(24-20-40)38-53(44-11-5-2-6-12-44)46-31-35-51(36-32-46)56(59)60/h1-38H
InChIKeyHENNURBHXHPEPO-UHFFFAOYSA-N
XLogP14.17
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.91
LogP ≤ 514.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2,3-bis[2-[4-[2-(4-nitrophenyl)-2-phenylethenyl]phenyl]ethenyl]naphthalene
CID 59100524
1-[(E)-2-(4-bromophenyl)-2-phenylethenyl]-4-nitrobenzene
CID 67496997
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
4,4,5,5-tetramethyl-2-[4-[2-(4-nitrophenyl)-1-phenylethenyl]phenyl]-1,3,2-dioxaborolane
CID 67497421
1,4-bis[(E)-2-[4-(2,2-diphenylethenyl)phenyl]ethenyl]benzene
CID 20678091
1-[(E)-2-(4-nitrophenyl)ethenyl]-4-phenylbenzene
CID 6242844
1-(2,2-diphenylethenyl)-4-[2-[4-[4-[2-[4-(2,2-diphenylethenyl)phenyl]ethenyl]phenyl]phenyl]ethenyl]benzene
CID 59965271
N'-[(E)-2-(4-nitrophenyl)ethenyl]benzenecarboximidamide
CID 13000099
N'-[(E)-2-(4-nitrophenyl)ethenyl]sulfonyl-4-[(E)-2-phenylethenyl]benzenecarboximidamide
CID 88763345
4-[2-[4-[2-[4-[N,4-bis(2,2-diphenylethenyl)anilino]phenyl]ethenyl]phenyl]ethenyl]-N-(2,2-diphenylethenyl)-N-[4-(2,2-diphenylethenyl)phenyl]aniline
CID 76826398
1,5-bis[2-(4-nitrophenyl)ethenyl]anthracene-9,10-dione
CID 71408520

Frequently Asked Questions

What is the IUPAC name of 1,8-bis[2-[4-[2-(4-nitrophenyl)-2-phenylethenyl]phenyl]ethenyl]naphthalene?
The IUPAC name of 1,8-bis[2-[4-[2-(4-nitrophenyl)-2-phenylethenyl]phenyl]ethenyl]naphthalene (CID 59100515) is 1,8-bis[2-[4-[2-(4-nitrophenyl)-2-phenylethenyl]phenyl]ethenyl]naphthalene.
What is the SMILES notation for 1,8-bis[2-[4-[2-(4-nitrophenyl)-2-phenylethenyl]phenyl]ethenyl]naphthalene?
The canonical SMILES for 1,8-bis[2-[4-[2-(4-nitrophenyl)-2-phenylethenyl]phenyl]ethenyl]naphthalene is O=[N+]([O-])c1ccc(C(=Cc2ccc(C=Cc3cccc4cccc(C=Cc5ccc(C=C(c6ccccc6)c6ccc([N+](=O)[O-])cc6)cc5)c34)cc2)c2ccccc2)cc1.
What is the InChIKey of 1,8-bis[2-[4-[2-(4-nitrophenyl)-2-phenylethenyl]phenyl]ethenyl]naphthalene?
The InChIKey is HENNURBHXHPEPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H38N2O4/c57-55(58)50-33-29-45(30-34-50)52(43-9-3-1-4-10-43)37-41-21-17-39(18-22-41)25-27-48-15-7-13-47-14-8-16-49(54(47)48)28-26-40-19-23-42(24-20-40)38-53(44-11-5-2-6-12-44)46-31-35-51(36-32-46)56(59)60/h1-38H.
What are the key properties of 1,8-bis[2-[4-[2-(4-nitrophenyl)-2-phenylethenyl]phenyl]ethenyl]naphthalene?
1,8-bis[2-[4-[2-(4-nitrophenyl)-2-phenylethenyl]phenyl]ethenyl]naphthalene has a molecular weight of 778.91 g/mol, XLogP of 14.17, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-bis[2-[4-[2-(4-nitrophenyl)-2-phenylethenyl]phenyl]ethenyl]naphthalene is sourced from PubChem (CID 59100515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).