N'-benzyl-N-[(4-carbazol-9-ylphenyl)methylidene]-4-fluoro-6-(1,1,3,3-tetramethyl-2H-inden-5-yl)pyridine-3-carboximidamide

C45H39FN4 — CID 138461304

IUPACN'-benzyl-N-[(4-carbazol-9-ylphenyl)methylidene]-4-fluoro-6-(1,1,3,3-tetramethyl-2H-inden-5-yl)pyridine-3-carboximidamide
SMILESCC1(C)CC(C)(C)c2cc(-c3cc(F)c(C(/N=C/c4ccc(-n5c6ccccc6c6ccccc65)cc4)=N\Cc4ccccc4)cn3)ccc21
InChIInChI=1S/C45H39FN4/c1-44(2)29-45(3,4)38-24-32(20-23-37(38)44)40-25-39(46)36(28-47-40)43(48-26-30-12-6-5-7-13-30)49-27-31-18-21-33(22-19-31)50-41-16-10-8-14-34(41)35-15-9-11-17-42(35)50/h5-25,27-28H,26,29H2,1-4H3/b48-43+,49-27+
InChIKeyFUSKKOYDAHQPNS-KNMKNRIRSA-N
MW654.83 g/mol
LogP11.01
Rot. Bonds6

About N'-benzyl-N-[(4-carbazol-9-ylphenyl)methylidene]-4-fluoro-6-(1,1,3,3-tetramethyl-2H-inden-5-yl)pyridine-3-carboximidamide

N'-benzyl-N-[(4-carbazol-9-ylphenyl)methylidene]-4-fluoro-6-(1,1,3,3-tetramethyl-2H-inden-5-yl)pyridine-3-carboximidamide (PubChem CID 138461304) has the molecular formula C45H39FN4 and a molecular weight of 654.83 g/mol. Its IUPAC name is N'-benzyl-N-[(4-carbazol-9-ylphenyl)methylidene]-4-fluoro-6-(1,1,3,3-tetramethyl-2H-inden-5-yl)pyridine-3-carboximidamide.

Molecular Properties

Compound NameN'-benzyl-N-[(4-carbazol-9-ylphenyl)methylidene]-4-fluoro-6-(1,1,3,3-tetramethyl-2H-inden-5-yl)pyridine-3-carboximidamide
PubChem CID138461304
Molecular FormulaC45H39FN4
Molecular Weight654.83 g/mol
Exact Mass654.32
IUPAC NameN'-benzyl-N-[(4-carbazol-9-ylphenyl)methylidene]-4-fluoro-6-(1,1,3,3-tetramethyl-2H-inden-5-yl)pyridine-3-carboximidamide
SMILESCC1(C)CC(C)(C)c2cc(-c3cc(F)c(C(/N=C/c4ccc(-n5c6ccccc6c6ccccc65)cc4)=N\Cc4ccccc4)cn3)ccc21
InChIInChI=1S/C45H39FN4/c1-44(2)29-45(3,4)38-24-32(20-23-37(38)44)40-25-39(46)36(28-47-40)43(48-26-30-12-6-5-7-13-30)49-27-31-18-21-33(22-19-31)50-41-16-10-8-14-34(41)35-15-9-11-17-42(35)50/h5-25,27-28H,26,29H2,1-4H3/b48-43+,49-27+
InChIKeyFUSKKOYDAHQPNS-KNMKNRIRSA-N
XLogP11.01
TPSA42.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.83
LogP ≤ 511.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-benzyl-N-[(4-carbazol-9-ylphenyl)methylidene]-4-fluoro-6-(1,1,3,3-tetramethyl-2H-inden-5-yl)pyridine-3-carboximidamide?
The IUPAC name of N'-benzyl-N-[(4-carbazol-9-ylphenyl)methylidene]-4-fluoro-6-(1,1,3,3-tetramethyl-2H-inden-5-yl)pyridine-3-carboximidamide (CID 138461304) is N'-benzyl-N-[(4-carbazol-9-ylphenyl)methylidene]-4-fluoro-6-(1,1,3,3-tetramethyl-2H-inden-5-yl)pyridine-3-carboximidamide.
What is the SMILES notation for N'-benzyl-N-[(4-carbazol-9-ylphenyl)methylidene]-4-fluoro-6-(1,1,3,3-tetramethyl-2H-inden-5-yl)pyridine-3-carboximidamide?
The canonical SMILES for N'-benzyl-N-[(4-carbazol-9-ylphenyl)methylidene]-4-fluoro-6-(1,1,3,3-tetramethyl-2H-inden-5-yl)pyridine-3-carboximidamide is CC1(C)CC(C)(C)c2cc(-c3cc(F)c(C(/N=C/c4ccc(-n5c6ccccc6c6ccccc65)cc4)=N\Cc4ccccc4)cn3)ccc21.
What is the InChIKey of N'-benzyl-N-[(4-carbazol-9-ylphenyl)methylidene]-4-fluoro-6-(1,1,3,3-tetramethyl-2H-inden-5-yl)pyridine-3-carboximidamide?
The InChIKey is FUSKKOYDAHQPNS-KNMKNRIRSA-N. The full InChI is InChI=1S/C45H39FN4/c1-44(2)29-45(3,4)38-24-32(20-23-37(38)44)40-25-39(46)36(28-47-40)43(48-26-30-12-6-5-7-13-30)49-27-31-18-21-33(22-19-31)50-41-16-10-8-14-34(41)35-15-9-11-17-42(35)50/h5-25,27-28H,26,29H2,1-4H3/b48-43+,49-27+.
What are the key properties of N'-benzyl-N-[(4-carbazol-9-ylphenyl)methylidene]-4-fluoro-6-(1,1,3,3-tetramethyl-2H-inden-5-yl)pyridine-3-carboximidamide?
N'-benzyl-N-[(4-carbazol-9-ylphenyl)methylidene]-4-fluoro-6-(1,1,3,3-tetramethyl-2H-inden-5-yl)pyridine-3-carboximidamide has a molecular weight of 654.83 g/mol, XLogP of 11.01, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzyl-N-[(4-carbazol-9-ylphenyl)methylidene]-4-fluoro-6-(1,1,3,3-tetramethyl-2H-inden-5-yl)pyridine-3-carboximidamide is sourced from PubChem (CID 138461304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).