3,5-bis[3-fluoro-4-(2-pyridin-2-yl-4-pyridinyl)phenyl]cyclohexa-3,5-diene-1,2-diimine

C38H24F2N6 — CID 134445321

IUPAC3,5-bis[3-fluoro-4-(2-pyridin-2-yl-4-pyridinyl)phenyl]cyclohexa-3,5-diene-1,2-diimine
SMILES[H]/N=C1/C(c2ccc(-c3ccnc(-c4ccccn4)c3)c(F)c2)=CC(c2ccc(-c3ccnc(-c4ccccn4)c3)c(F)c2)=C/C1=N\[H]
InChIInChI=1S/C38H24F2N6/c39-31-18-23(7-9-28(31)25-11-15-45-36(21-25)34-5-1-3-13-43-34)27-17-30(38(42)33(41)20-27)24-8-10-29(32(40)19-24)26-12-16-46-37(22-26)35-6-2-4-14-44-35/h1-22,41-42H/b41-33+,42-38-
InChIKeyFXPHGXMBHLQPCT-SSORNERWSA-N
MW602.65 g/mol
LogP8.73
Rot. Bonds6

About 3,5-bis[3-fluoro-4-(2-pyridin-2-yl-4-pyridinyl)phenyl]cyclohexa-3,5-diene-1,2-diimine

3,5-bis[3-fluoro-4-(2-pyridin-2-yl-4-pyridinyl)phenyl]cyclohexa-3,5-diene-1,2-diimine (PubChem CID 134445321) has the molecular formula C38H24F2N6 and a molecular weight of 602.65 g/mol. Its IUPAC name is 3,5-bis[3-fluoro-4-(2-pyridin-2-yl-4-pyridinyl)phenyl]cyclohexa-3,5-diene-1,2-diimine.

Molecular Properties

Compound Name3,5-bis[3-fluoro-4-(2-pyridin-2-yl-4-pyridinyl)phenyl]cyclohexa-3,5-diene-1,2-diimine
PubChem CID134445321
Molecular FormulaC38H24F2N6
Molecular Weight602.65 g/mol
Exact Mass602.20
IUPAC Name3,5-bis[3-fluoro-4-(2-pyridin-2-yl-4-pyridinyl)phenyl]cyclohexa-3,5-diene-1,2-diimine
SMILES[H]/N=C1/C(c2ccc(-c3ccnc(-c4ccccn4)c3)c(F)c2)=CC(c2ccc(-c3ccnc(-c4ccccn4)c3)c(F)c2)=C/C1=N\[H]
InChIInChI=1S/C38H24F2N6/c39-31-18-23(7-9-28(31)25-11-15-45-36(21-25)34-5-1-3-13-43-34)27-17-30(38(42)33(41)20-27)24-8-10-29(32(40)19-24)26-12-16-46-37(22-26)35-6-2-4-14-44-35/h1-22,41-42H/b41-33+,42-38-
InChIKeyFXPHGXMBHLQPCT-SSORNERWSA-N
XLogP8.73
TPSA99.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.65
LogP ≤ 58.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis[3-fluoro-4-(2-pyridin-2-yl-4-pyridinyl)phenyl]cyclohexa-3,5-diene-1,2-diimine?
The IUPAC name of 3,5-bis[3-fluoro-4-(2-pyridin-2-yl-4-pyridinyl)phenyl]cyclohexa-3,5-diene-1,2-diimine (CID 134445321) is 3,5-bis[3-fluoro-4-(2-pyridin-2-yl-4-pyridinyl)phenyl]cyclohexa-3,5-diene-1,2-diimine.
What is the SMILES notation for 3,5-bis[3-fluoro-4-(2-pyridin-2-yl-4-pyridinyl)phenyl]cyclohexa-3,5-diene-1,2-diimine?
The canonical SMILES for 3,5-bis[3-fluoro-4-(2-pyridin-2-yl-4-pyridinyl)phenyl]cyclohexa-3,5-diene-1,2-diimine is [H]/N=C1/C(c2ccc(-c3ccnc(-c4ccccn4)c3)c(F)c2)=CC(c2ccc(-c3ccnc(-c4ccccn4)c3)c(F)c2)=C/C1=N\[H].
What is the InChIKey of 3,5-bis[3-fluoro-4-(2-pyridin-2-yl-4-pyridinyl)phenyl]cyclohexa-3,5-diene-1,2-diimine?
The InChIKey is FXPHGXMBHLQPCT-SSORNERWSA-N. The full InChI is InChI=1S/C38H24F2N6/c39-31-18-23(7-9-28(31)25-11-15-45-36(21-25)34-5-1-3-13-43-34)27-17-30(38(42)33(41)20-27)24-8-10-29(32(40)19-24)26-12-16-46-37(22-26)35-6-2-4-14-44-35/h1-22,41-42H/b41-33+,42-38-.
What are the key properties of 3,5-bis[3-fluoro-4-(2-pyridin-2-yl-4-pyridinyl)phenyl]cyclohexa-3,5-diene-1,2-diimine?
3,5-bis[3-fluoro-4-(2-pyridin-2-yl-4-pyridinyl)phenyl]cyclohexa-3,5-diene-1,2-diimine has a molecular weight of 602.65 g/mol, XLogP of 8.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[3-fluoro-4-(2-pyridin-2-yl-4-pyridinyl)phenyl]cyclohexa-3,5-diene-1,2-diimine is sourced from PubChem (CID 134445321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).