2-methyl-5-[(E)-1-[4-[3-[[(2E)-4-(methylamino)penta-2,4-dienyl]amino]propyl]phenyl]-2-phenylhex-1-enyl]benzenecarboximidoyl fluoride

C35H42FN3 — CID 134555732

IUPAC2-methyl-5-[(E)-1-[4-[3-[[(2E)-4-(methylamino)penta-2,4-dienyl]amino]propyl]phenyl]-2-phenylhex-1-enyl]benzenecarboximidoyl fluoride
SMILES[H]/N=C(\F)c1cc(/C(=C(\CCCC)c2ccccc2)c2ccc(CCCNC/C=C/C(=C)NC)cc2)ccc1C
InChIInChI=1S/C35H42FN3/c1-5-6-16-32(29-14-8-7-9-15-29)34(31-20-17-26(2)33(25-31)35(36)37)30-21-18-28(19-22-30)13-11-24-39-23-10-12-27(3)38-4/h7-10,12,14-15,17-22,25,37-39H,3,5-6,11,13,16,23-24H2,1-2,4H3/b12-10+,34-32+,37-35-
InChIKeyPIQLGJYLJNYSNW-UNSKNDAQSA-N
MW523.74 g/mol
LogP8.25
Rot. Bonds15

About 2-methyl-5-[(E)-1-[4-[3-[[(2E)-4-(methylamino)penta-2,4-dienyl]amino]propyl]phenyl]-2-phenylhex-1-enyl]benzenecarboximidoyl fluoride

2-methyl-5-[(E)-1-[4-[3-[[(2E)-4-(methylamino)penta-2,4-dienyl]amino]propyl]phenyl]-2-phenylhex-1-enyl]benzenecarboximidoyl fluoride (PubChem CID 134555732) has the molecular formula C35H42FN3 and a molecular weight of 523.74 g/mol. Its IUPAC name is 2-methyl-5-[(E)-1-[4-[3-[[(2E)-4-(methylamino)penta-2,4-dienyl]amino]propyl]phenyl]-2-phenylhex-1-enyl]benzenecarboximidoyl fluoride.

Molecular Properties

Compound Name2-methyl-5-[(E)-1-[4-[3-[[(2E)-4-(methylamino)penta-2,4-dienyl]amino]propyl]phenyl]-2-phenylhex-1-enyl]benzenecarboximidoyl fluoride
PubChem CID134555732
Molecular FormulaC35H42FN3
Molecular Weight523.74 g/mol
Exact Mass523.34
IUPAC Name2-methyl-5-[(E)-1-[4-[3-[[(2E)-4-(methylamino)penta-2,4-dienyl]amino]propyl]phenyl]-2-phenylhex-1-enyl]benzenecarboximidoyl fluoride
SMILES[H]/N=C(\F)c1cc(/C(=C(\CCCC)c2ccccc2)c2ccc(CCCNC/C=C/C(=C)NC)cc2)ccc1C
InChIInChI=1S/C35H42FN3/c1-5-6-16-32(29-14-8-7-9-15-29)34(31-20-17-26(2)33(25-31)35(36)37)30-21-18-28(19-22-30)13-11-24-39-23-10-12-27(3)38-4/h7-10,12,14-15,17-22,25,37-39H,3,5-6,11,13,16,23-24H2,1-2,4H3/b12-10+,34-32+,37-35-
InChIKeyPIQLGJYLJNYSNW-UNSKNDAQSA-N
XLogP8.25
TPSA47.91 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.74
LogP ≤ 58.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(E)-1-[4-[3-[[(2E)-4-(methylamino)penta-2,4-dienyl]amino]propyl]phenyl]-2-phenylhex-1-enyl]benzenecarboximidoyl fluoride?
The IUPAC name of 2-methyl-5-[(E)-1-[4-[3-[[(2E)-4-(methylamino)penta-2,4-dienyl]amino]propyl]phenyl]-2-phenylhex-1-enyl]benzenecarboximidoyl fluoride (CID 134555732) is 2-methyl-5-[(E)-1-[4-[3-[[(2E)-4-(methylamino)penta-2,4-dienyl]amino]propyl]phenyl]-2-phenylhex-1-enyl]benzenecarboximidoyl fluoride.
What is the SMILES notation for 2-methyl-5-[(E)-1-[4-[3-[[(2E)-4-(methylamino)penta-2,4-dienyl]amino]propyl]phenyl]-2-phenylhex-1-enyl]benzenecarboximidoyl fluoride?
The canonical SMILES for 2-methyl-5-[(E)-1-[4-[3-[[(2E)-4-(methylamino)penta-2,4-dienyl]amino]propyl]phenyl]-2-phenylhex-1-enyl]benzenecarboximidoyl fluoride is [H]/N=C(\F)c1cc(/C(=C(\CCCC)c2ccccc2)c2ccc(CCCNC/C=C/C(=C)NC)cc2)ccc1C.
What is the InChIKey of 2-methyl-5-[(E)-1-[4-[3-[[(2E)-4-(methylamino)penta-2,4-dienyl]amino]propyl]phenyl]-2-phenylhex-1-enyl]benzenecarboximidoyl fluoride?
The InChIKey is PIQLGJYLJNYSNW-UNSKNDAQSA-N. The full InChI is InChI=1S/C35H42FN3/c1-5-6-16-32(29-14-8-7-9-15-29)34(31-20-17-26(2)33(25-31)35(36)37)30-21-18-28(19-22-30)13-11-24-39-23-10-12-27(3)38-4/h7-10,12,14-15,17-22,25,37-39H,3,5-6,11,13,16,23-24H2,1-2,4H3/b12-10+,34-32+,37-35-.
What are the key properties of 2-methyl-5-[(E)-1-[4-[3-[[(2E)-4-(methylamino)penta-2,4-dienyl]amino]propyl]phenyl]-2-phenylhex-1-enyl]benzenecarboximidoyl fluoride?
2-methyl-5-[(E)-1-[4-[3-[[(2E)-4-(methylamino)penta-2,4-dienyl]amino]propyl]phenyl]-2-phenylhex-1-enyl]benzenecarboximidoyl fluoride has a molecular weight of 523.74 g/mol, XLogP of 8.25, 15 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(E)-1-[4-[3-[[(2E)-4-(methylamino)penta-2,4-dienyl]amino]propyl]phenyl]-2-phenylhex-1-enyl]benzenecarboximidoyl fluoride is sourced from PubChem (CID 134555732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).