[(Z,1S,2S,3R)-1-azido-2,3-bis(phenylmethoxy)pentacos-5-enyl]benzene

C45H65N3O2 — CID 72712286

IUPAC[(Z,1S,2S,3R)-1-azido-2,3-bis(phenylmethoxy)pentacos-5-enyl]benzene
SMILESCCCCCCCCCCCCCCCCCCC/C=C\C[C@@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H](N=[N+]=[N-])c1ccccc1
InChIInChI=1S/C45H65N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-30-37-43(49-38-40-31-24-21-25-32-40)45(50-39-41-33-26-22-27-34-41)44(47-48-46)42-35-28-23-29-36-42/h20-36,43-45H,2-19,37-39H2,1H3/b30-20-/t43-,44+,45-/m1/s1
InChIKeyIVBCAUKEXJNHES-NRSRSLSPSA-N
MW680.03 g/mol
LogP14.20
Rot. Bonds30

About [(Z,1S,2S,3R)-1-azido-2,3-bis(phenylmethoxy)pentacos-5-enyl]benzene

[(Z,1S,2S,3R)-1-azido-2,3-bis(phenylmethoxy)pentacos-5-enyl]benzene (PubChem CID 72712286) has the molecular formula C45H65N3O2 and a molecular weight of 680.03 g/mol. Its IUPAC name is [(Z,1S,2S,3R)-1-azido-2,3-bis(phenylmethoxy)pentacos-5-enyl]benzene.

Molecular Properties

Compound Name[(Z,1S,2S,3R)-1-azido-2,3-bis(phenylmethoxy)pentacos-5-enyl]benzene
PubChem CID72712286
Molecular FormulaC45H65N3O2
Molecular Weight680.03 g/mol
Exact Mass679.51
IUPAC Name[(Z,1S,2S,3R)-1-azido-2,3-bis(phenylmethoxy)pentacos-5-enyl]benzene
SMILESCCCCCCCCCCCCCCCCCCC/C=C\C[C@@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H](N=[N+]=[N-])c1ccccc1
InChIInChI=1S/C45H65N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-30-37-43(49-38-40-31-24-21-25-32-40)45(50-39-41-33-26-22-27-34-41)44(47-48-46)42-35-28-23-29-36-42/h20-36,43-45H,2-19,37-39H2,1H3/b30-20-/t43-,44+,45-/m1/s1
InChIKeyIVBCAUKEXJNHES-NRSRSLSPSA-N
XLogP14.20
TPSA67.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds30
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.03
LogP ≤ 514.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z,1S,2S,3R)-1-azido-2,3-bis(phenylmethoxy)pentacos-5-enyl]benzene?
The IUPAC name of [(Z,1S,2S,3R)-1-azido-2,3-bis(phenylmethoxy)pentacos-5-enyl]benzene (CID 72712286) is [(Z,1S,2S,3R)-1-azido-2,3-bis(phenylmethoxy)pentacos-5-enyl]benzene.
What is the SMILES notation for [(Z,1S,2S,3R)-1-azido-2,3-bis(phenylmethoxy)pentacos-5-enyl]benzene?
The canonical SMILES for [(Z,1S,2S,3R)-1-azido-2,3-bis(phenylmethoxy)pentacos-5-enyl]benzene is CCCCCCCCCCCCCCCCCCC/C=C\C[C@@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H](N=[N+]=[N-])c1ccccc1.
What is the InChIKey of [(Z,1S,2S,3R)-1-azido-2,3-bis(phenylmethoxy)pentacos-5-enyl]benzene?
The InChIKey is IVBCAUKEXJNHES-NRSRSLSPSA-N. The full InChI is InChI=1S/C45H65N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-30-37-43(49-38-40-31-24-21-25-32-40)45(50-39-41-33-26-22-27-34-41)44(47-48-46)42-35-28-23-29-36-42/h20-36,43-45H,2-19,37-39H2,1H3/b30-20-/t43-,44+,45-/m1/s1.
What are the key properties of [(Z,1S,2S,3R)-1-azido-2,3-bis(phenylmethoxy)pentacos-5-enyl]benzene?
[(Z,1S,2S,3R)-1-azido-2,3-bis(phenylmethoxy)pentacos-5-enyl]benzene has a molecular weight of 680.03 g/mol, XLogP of 14.20, 30 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,1S,2S,3R)-1-azido-2,3-bis(phenylmethoxy)pentacos-5-enyl]benzene is sourced from PubChem (CID 72712286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).