1-(6-azidohexoxy)-4-[(E)-2-[4-(6-azidohexoxy)phenyl]-1,2-diphenylethenyl]benzene

C38H42N6O2 — CID 102424524

IUPAC1-(6-azidohexoxy)-4-[(E)-2-[4-(6-azidohexoxy)phenyl]-1,2-diphenylethenyl]benzene
SMILES[N-]=[N+]=NCCCCCCOc1ccc(/C(=C(\c2ccccc2)c2ccc(OCCCCCCN=[N+]=[N-])cc2)c2ccccc2)cc1
InChIInChI=1S/C38H42N6O2/c39-43-41-27-11-1-3-13-29-45-35-23-19-33(20-24-35)37(31-15-7-5-8-16-31)38(32-17-9-6-10-18-32)34-21-25-36(26-22-34)46-30-14-4-2-12-28-42-44-40/h5-10,15-26H,1-4,11-14,27-30H2/b38-37+
InChIKeyZNFJADLYHLOWFG-HEFFKOSUSA-N
MW614.79 g/mol
LogP11.19
Rot. Bonds20

About 1-(6-azidohexoxy)-4-[(E)-2-[4-(6-azidohexoxy)phenyl]-1,2-diphenylethenyl]benzene

1-(6-azidohexoxy)-4-[(E)-2-[4-(6-azidohexoxy)phenyl]-1,2-diphenylethenyl]benzene (PubChem CID 102424524) has the molecular formula C38H42N6O2 and a molecular weight of 614.79 g/mol. Its IUPAC name is 1-(6-azidohexoxy)-4-[(E)-2-[4-(6-azidohexoxy)phenyl]-1,2-diphenylethenyl]benzene.

Molecular Properties

Compound Name1-(6-azidohexoxy)-4-[(E)-2-[4-(6-azidohexoxy)phenyl]-1,2-diphenylethenyl]benzene
PubChem CID102424524
Molecular FormulaC38H42N6O2
Molecular Weight614.79 g/mol
Exact Mass614.34
IUPAC Name1-(6-azidohexoxy)-4-[(E)-2-[4-(6-azidohexoxy)phenyl]-1,2-diphenylethenyl]benzene
SMILES[N-]=[N+]=NCCCCCCOc1ccc(/C(=C(\c2ccccc2)c2ccc(OCCCCCCN=[N+]=[N-])cc2)c2ccccc2)cc1
InChIInChI=1S/C38H42N6O2/c39-43-41-27-11-1-3-13-29-45-35-23-19-33(20-24-35)37(31-15-7-5-8-16-31)38(32-17-9-6-10-18-32)34-21-25-36(26-22-34)46-30-14-4-2-12-28-42-44-40/h5-10,15-26H,1-4,11-14,27-30H2/b38-37+
InChIKeyZNFJADLYHLOWFG-HEFFKOSUSA-N
XLogP11.19
TPSA115.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.79
LogP ≤ 511.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

1-(2-azidoethoxy)-4-[(E)-2-[4-(2-azidoethoxy)phenyl]-1,2-diphenylethenyl]benzene
CID 53348773
1-(2-azidoethoxy)-4-(3,3,3-trifluoro-1,2-diphenylprop-1-enyl)benzene
CID 54272184
3-[4-[1-[4-(3-hydroxypropoxy)phenyl]-2,2-diphenylethenyl]phenoxy]propan-1-ol
CID 177306952
3,5-bis(6-azidohexoxy)benzoic acid
CID 177429182
1-(6-azidohexoxy)-3-iodobenzene
CID 163304387
1-(2-bromoethoxy)-4-[2-[4-(2-bromoethoxy)phenyl]-1,2-diphenylethenyl]benzene
CID 66591459
[4-[8-(4-benzoylphenoxy)octoxy]phenyl]-phenylmethanone
CID 134886756
1-(2-bromoethoxy)-4-(1,2,2-triphenylethenyl)benzene
CID 132516293
1-bromo-4-[1-(4-octoxyphenyl)-2,2-diphenylethenyl]benzene
CID 134249125
1-[(Z)-2-chloro-1,2-diphenylethenyl]-4-(5-chloropentoxy)benzene
CID 21469834
1-[4-(3-azidopropoxy)phenyl]-2-methylpropan-1-one
CID 168836511
1-methyl-4-[(4-methylphenoxy)methoxy]benzene;1-methyl-4-[(E)-2-(4-methylphenyl)-1,2-diphenylethenyl]benzene
CID 158021334

Frequently Asked Questions

What is the IUPAC name of 1-(6-azidohexoxy)-4-[(E)-2-[4-(6-azidohexoxy)phenyl]-1,2-diphenylethenyl]benzene?
The IUPAC name of 1-(6-azidohexoxy)-4-[(E)-2-[4-(6-azidohexoxy)phenyl]-1,2-diphenylethenyl]benzene (CID 102424524) is 1-(6-azidohexoxy)-4-[(E)-2-[4-(6-azidohexoxy)phenyl]-1,2-diphenylethenyl]benzene.
What is the SMILES notation for 1-(6-azidohexoxy)-4-[(E)-2-[4-(6-azidohexoxy)phenyl]-1,2-diphenylethenyl]benzene?
The canonical SMILES for 1-(6-azidohexoxy)-4-[(E)-2-[4-(6-azidohexoxy)phenyl]-1,2-diphenylethenyl]benzene is [N-]=[N+]=NCCCCCCOc1ccc(/C(=C(\c2ccccc2)c2ccc(OCCCCCCN=[N+]=[N-])cc2)c2ccccc2)cc1.
What is the InChIKey of 1-(6-azidohexoxy)-4-[(E)-2-[4-(6-azidohexoxy)phenyl]-1,2-diphenylethenyl]benzene?
The InChIKey is ZNFJADLYHLOWFG-HEFFKOSUSA-N. The full InChI is InChI=1S/C38H42N6O2/c39-43-41-27-11-1-3-13-29-45-35-23-19-33(20-24-35)37(31-15-7-5-8-16-31)38(32-17-9-6-10-18-32)34-21-25-36(26-22-34)46-30-14-4-2-12-28-42-44-40/h5-10,15-26H,1-4,11-14,27-30H2/b38-37+.
What are the key properties of 1-(6-azidohexoxy)-4-[(E)-2-[4-(6-azidohexoxy)phenyl]-1,2-diphenylethenyl]benzene?
1-(6-azidohexoxy)-4-[(E)-2-[4-(6-azidohexoxy)phenyl]-1,2-diphenylethenyl]benzene has a molecular weight of 614.79 g/mol, XLogP of 11.19, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-azidohexoxy)-4-[(E)-2-[4-(6-azidohexoxy)phenyl]-1,2-diphenylethenyl]benzene is sourced from PubChem (CID 102424524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).