[4-[C-[(Z)-3-[2-[3-[(2Z,4Z)-6-[6-[4-(hydroxymethyl)phenyl]-3-pyridinyl]hepta-2,4-dienyl]-5-[2-[6-[4-(hydroxymethyl)phenyl]-3-pyridinyl]phenyl]phenyl]phenyl]prop-1-enyl]-N-methylcarbonimidoyl]phenyl]methyl hypofluorite

C61H54FN3O3 — CID 139352176

IUPAC[4-[C-[(Z)-3-[2-[3-[(2Z,4Z)-6-[6-[4-(hydroxymethyl)phenyl]-3-pyridinyl]hepta-2,4-dienyl]-5-[2-[6-[4-(hydroxymethyl)phenyl]-3-pyridinyl]phenyl]phenyl]phenyl]prop-1-enyl]-N-methylcarbonimidoyl]phenyl]methyl hypofluorite
SMILESC/N=C(\C=C/Cc1ccccc1-c1cc(C/C=C\C=C/C(C)c2ccc(-c3ccc(CO)cc3)nc2)cc(-c2ccccc2-c2ccc(-c3ccc(CO)cc3)nc2)c1)c1ccc(COF)cc1
InChIInChI=1S/C61H54FN3O3/c1-43(52-31-33-60(64-38-52)50-25-19-44(40-66)20-26-50)11-4-3-5-12-47-35-54(56-15-7-6-13-48(56)14-10-18-59(63-2)49-29-23-46(24-30-49)42-68-62)37-55(36-47)58-17-9-8-16-57(58)53-32-34-61(65-39-53)51-27-21-45(41-67)22-28-51/h3-11,13,15-39,43,66-67H,12,14,40-42H2,1-2H3/b5-3-,11-4-,18-10-,63-59+
InChIKeyJQIUWMUTOKLATN-BIHFRWFISA-N
MW896.12 g/mol
LogP13.87
Rot. Bonds18

About [4-[C-[(Z)-3-[2-[3-[(2Z,4Z)-6-[6-[4-(hydroxymethyl)phenyl]-3-pyridinyl]hepta-2,4-dienyl]-5-[2-[6-[4-(hydroxymethyl)phenyl]-3-pyridinyl]phenyl]phenyl]phenyl]prop-1-enyl]-N-methylcarbonimidoyl]phenyl]methyl hypofluorite

[4-[C-[(Z)-3-[2-[3-[(2Z,4Z)-6-[6-[4-(hydroxymethyl)phenyl]-3-pyridinyl]hepta-2,4-dienyl]-5-[2-[6-[4-(hydroxymethyl)phenyl]-3-pyridinyl]phenyl]phenyl]phenyl]prop-1-enyl]-N-methylcarbonimidoyl]phenyl]methyl hypofluorite (PubChem CID 139352176) has the molecular formula C61H54FN3O3 and a molecular weight of 896.12 g/mol. Its IUPAC name is [4-[C-[(Z)-3-[2-[3-[(2Z,4Z)-6-[6-[4-(hydroxymethyl)phenyl]-3-pyridinyl]hepta-2,4-dienyl]-5-[2-[6-[4-(hydroxymethyl)phenyl]-3-pyridinyl]phenyl]phenyl]phenyl]prop-1-enyl]-N-methylcarbonimidoyl]phenyl]methyl hypofluorite.

Molecular Properties

Compound Name[4-[C-[(Z)-3-[2-[3-[(2Z,4Z)-6-[6-[4-(hydroxymethyl)phenyl]-3-pyridinyl]hepta-2,4-dienyl]-5-[2-[6-[4-(hydroxymethyl)phenyl]-3-pyridinyl]phenyl]phenyl]phenyl]prop-1-enyl]-N-methylcarbonimidoyl]phenyl]methyl hypofluorite
PubChem CID139352176
Molecular FormulaC61H54FN3O3
Molecular Weight896.12 g/mol
Exact Mass895.41
IUPAC Name[4-[C-[(Z)-3-[2-[3-[(2Z,4Z)-6-[6-[4-(hydroxymethyl)phenyl]-3-pyridinyl]hepta-2,4-dienyl]-5-[2-[6-[4-(hydroxymethyl)phenyl]-3-pyridinyl]phenyl]phenyl]phenyl]prop-1-enyl]-N-methylcarbonimidoyl]phenyl]methyl hypofluorite
SMILESC/N=C(\C=C/Cc1ccccc1-c1cc(C/C=C\C=C/C(C)c2ccc(-c3ccc(CO)cc3)nc2)cc(-c2ccccc2-c2ccc(-c3ccc(CO)cc3)nc2)c1)c1ccc(COF)cc1
InChIInChI=1S/C61H54FN3O3/c1-43(52-31-33-60(64-38-52)50-25-19-44(40-66)20-26-50)11-4-3-5-12-47-35-54(56-15-7-6-13-48(56)14-10-18-59(63-2)49-29-23-46(24-30-49)42-68-62)37-55(36-47)58-17-9-8-16-57(58)53-32-34-61(65-39-53)51-27-21-45(41-67)22-28-51/h3-11,13,15-39,43,66-67H,12,14,40-42H2,1-2H3/b5-3-,11-4-,18-10-,63-59+
InChIKeyJQIUWMUTOKLATN-BIHFRWFISA-N
XLogP13.87
TPSA87.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500896.12
LogP ≤ 513.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[C-[(Z)-3-[2-[3-[(2Z,4Z)-6-[6-[4-(hydroxymethyl)phenyl]-3-pyridinyl]hepta-2,4-dienyl]-5-[2-[6-[4-(hydroxymethyl)phenyl]-3-pyridinyl]phenyl]phenyl]phenyl]prop-1-enyl]-N-methylcarbonimidoyl]phenyl]methyl hypofluorite?
The IUPAC name of [4-[C-[(Z)-3-[2-[3-[(2Z,4Z)-6-[6-[4-(hydroxymethyl)phenyl]-3-pyridinyl]hepta-2,4-dienyl]-5-[2-[6-[4-(hydroxymethyl)phenyl]-3-pyridinyl]phenyl]phenyl]phenyl]prop-1-enyl]-N-methylcarbonimidoyl]phenyl]methyl hypofluorite (CID 139352176) is [4-[C-[(Z)-3-[2-[3-[(2Z,4Z)-6-[6-[4-(hydroxymethyl)phenyl]-3-pyridinyl]hepta-2,4-dienyl]-5-[2-[6-[4-(hydroxymethyl)phenyl]-3-pyridinyl]phenyl]phenyl]phenyl]prop-1-enyl]-N-methylcarbonimidoyl]phenyl]methyl hypofluorite.
What is the SMILES notation for [4-[C-[(Z)-3-[2-[3-[(2Z,4Z)-6-[6-[4-(hydroxymethyl)phenyl]-3-pyridinyl]hepta-2,4-dienyl]-5-[2-[6-[4-(hydroxymethyl)phenyl]-3-pyridinyl]phenyl]phenyl]phenyl]prop-1-enyl]-N-methylcarbonimidoyl]phenyl]methyl hypofluorite?
The canonical SMILES for [4-[C-[(Z)-3-[2-[3-[(2Z,4Z)-6-[6-[4-(hydroxymethyl)phenyl]-3-pyridinyl]hepta-2,4-dienyl]-5-[2-[6-[4-(hydroxymethyl)phenyl]-3-pyridinyl]phenyl]phenyl]phenyl]prop-1-enyl]-N-methylcarbonimidoyl]phenyl]methyl hypofluorite is C/N=C(\C=C/Cc1ccccc1-c1cc(C/C=C\C=C/C(C)c2ccc(-c3ccc(CO)cc3)nc2)cc(-c2ccccc2-c2ccc(-c3ccc(CO)cc3)nc2)c1)c1ccc(COF)cc1.
What is the InChIKey of [4-[C-[(Z)-3-[2-[3-[(2Z,4Z)-6-[6-[4-(hydroxymethyl)phenyl]-3-pyridinyl]hepta-2,4-dienyl]-5-[2-[6-[4-(hydroxymethyl)phenyl]-3-pyridinyl]phenyl]phenyl]phenyl]prop-1-enyl]-N-methylcarbonimidoyl]phenyl]methyl hypofluorite?
The InChIKey is JQIUWMUTOKLATN-BIHFRWFISA-N. The full InChI is InChI=1S/C61H54FN3O3/c1-43(52-31-33-60(64-38-52)50-25-19-44(40-66)20-26-50)11-4-3-5-12-47-35-54(56-15-7-6-13-48(56)14-10-18-59(63-2)49-29-23-46(24-30-49)42-68-62)37-55(36-47)58-17-9-8-16-57(58)53-32-34-61(65-39-53)51-27-21-45(41-67)22-28-51/h3-11,13,15-39,43,66-67H,12,14,40-42H2,1-2H3/b5-3-,11-4-,18-10-,63-59+.
What are the key properties of [4-[C-[(Z)-3-[2-[3-[(2Z,4Z)-6-[6-[4-(hydroxymethyl)phenyl]-3-pyridinyl]hepta-2,4-dienyl]-5-[2-[6-[4-(hydroxymethyl)phenyl]-3-pyridinyl]phenyl]phenyl]phenyl]prop-1-enyl]-N-methylcarbonimidoyl]phenyl]methyl hypofluorite?
[4-[C-[(Z)-3-[2-[3-[(2Z,4Z)-6-[6-[4-(hydroxymethyl)phenyl]-3-pyridinyl]hepta-2,4-dienyl]-5-[2-[6-[4-(hydroxymethyl)phenyl]-3-pyridinyl]phenyl]phenyl]phenyl]prop-1-enyl]-N-methylcarbonimidoyl]phenyl]methyl hypofluorite has a molecular weight of 896.12 g/mol, XLogP of 13.87, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[C-[(Z)-3-[2-[3-[(2Z,4Z)-6-[6-[4-(hydroxymethyl)phenyl]-3-pyridinyl]hepta-2,4-dienyl]-5-[2-[6-[4-(hydroxymethyl)phenyl]-3-pyridinyl]phenyl]phenyl]phenyl]prop-1-enyl]-N-methylcarbonimidoyl]phenyl]methyl hypofluorite is sourced from PubChem (CID 139352176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).