N-[amino(phenyl)methylidene]-N'-benzyl-3-[(2E,4E)-5-(9,9-dimethylfluoren-1-yl)hepta-2,4,6-trien-3-yl]benzenecarboximidamide

C43H39N3 — CID 145110712

IUPACN-[amino(phenyl)methylidene]-N'-benzyl-3-[(2E,4E)-5-(9,9-dimethylfluoren-1-yl)hepta-2,4,6-trien-3-yl]benzenecarboximidamide
SMILESC=C/C(=C\C(=C/C)c1cccc(C(/N=C(\N)c2ccccc2)=N\Cc2ccccc2)c1)c1cccc2c1C(C)(C)c1ccccc1-2
InChIInChI=1S/C43H39N3/c1-5-31(27-32(6-2)36-24-16-25-38-37-23-13-14-26-39(37)43(3,4)40(36)38)34-21-15-22-35(28-34)42(45-29-30-17-9-7-10-18-30)46-41(44)33-19-11-8-12-20-33/h5-28H,2,29H2,1,3-4H3,(H2,44,45,46)/b31-5+,32-27+
InChIKeyANCXNOVXOJCMMM-CNQILONYSA-N
MW597.81 g/mol
LogP10.02
Rot. Bonds8

About N-[amino(phenyl)methylidene]-N'-benzyl-3-[(2E,4E)-5-(9,9-dimethylfluoren-1-yl)hepta-2,4,6-trien-3-yl]benzenecarboximidamide

N-[amino(phenyl)methylidene]-N'-benzyl-3-[(2E,4E)-5-(9,9-dimethylfluoren-1-yl)hepta-2,4,6-trien-3-yl]benzenecarboximidamide (PubChem CID 145110712) has the molecular formula C43H39N3 and a molecular weight of 597.81 g/mol. Its IUPAC name is N-[amino(phenyl)methylidene]-N'-benzyl-3-[(2E,4E)-5-(9,9-dimethylfluoren-1-yl)hepta-2,4,6-trien-3-yl]benzenecarboximidamide.

Molecular Properties

Compound NameN-[amino(phenyl)methylidene]-N'-benzyl-3-[(2E,4E)-5-(9,9-dimethylfluoren-1-yl)hepta-2,4,6-trien-3-yl]benzenecarboximidamide
PubChem CID145110712
Molecular FormulaC43H39N3
Molecular Weight597.81 g/mol
Exact Mass597.31
IUPAC NameN-[amino(phenyl)methylidene]-N'-benzyl-3-[(2E,4E)-5-(9,9-dimethylfluoren-1-yl)hepta-2,4,6-trien-3-yl]benzenecarboximidamide
SMILESC=C/C(=C\C(=C/C)c1cccc(C(/N=C(\N)c2ccccc2)=N\Cc2ccccc2)c1)c1cccc2c1C(C)(C)c1ccccc1-2
InChIInChI=1S/C43H39N3/c1-5-31(27-32(6-2)36-24-16-25-38-37-23-13-14-26-39(37)43(3,4)40(36)38)34-21-15-22-35(28-34)42(45-29-30-17-9-7-10-18-30)46-41(44)33-19-11-8-12-20-33/h5-28H,2,29H2,1,3-4H3,(H2,44,45,46)/b31-5+,32-27+
InChIKeyANCXNOVXOJCMMM-CNQILONYSA-N
XLogP10.02
TPSA50.74 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.81
LogP ≤ 510.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[amino(phenyl)methylidene]-N'-benzyl-3-[(2E,4E)-5-(9,9-dimethylfluoren-1-yl)hepta-2,4,6-trien-3-yl]benzenecarboximidamide?
The IUPAC name of N-[amino(phenyl)methylidene]-N'-benzyl-3-[(2E,4E)-5-(9,9-dimethylfluoren-1-yl)hepta-2,4,6-trien-3-yl]benzenecarboximidamide (CID 145110712) is N-[amino(phenyl)methylidene]-N'-benzyl-3-[(2E,4E)-5-(9,9-dimethylfluoren-1-yl)hepta-2,4,6-trien-3-yl]benzenecarboximidamide.
What is the SMILES notation for N-[amino(phenyl)methylidene]-N'-benzyl-3-[(2E,4E)-5-(9,9-dimethylfluoren-1-yl)hepta-2,4,6-trien-3-yl]benzenecarboximidamide?
The canonical SMILES for N-[amino(phenyl)methylidene]-N'-benzyl-3-[(2E,4E)-5-(9,9-dimethylfluoren-1-yl)hepta-2,4,6-trien-3-yl]benzenecarboximidamide is C=C/C(=C\C(=C/C)c1cccc(C(/N=C(\N)c2ccccc2)=N\Cc2ccccc2)c1)c1cccc2c1C(C)(C)c1ccccc1-2.
What is the InChIKey of N-[amino(phenyl)methylidene]-N'-benzyl-3-[(2E,4E)-5-(9,9-dimethylfluoren-1-yl)hepta-2,4,6-trien-3-yl]benzenecarboximidamide?
The InChIKey is ANCXNOVXOJCMMM-CNQILONYSA-N. The full InChI is InChI=1S/C43H39N3/c1-5-31(27-32(6-2)36-24-16-25-38-37-23-13-14-26-39(37)43(3,4)40(36)38)34-21-15-22-35(28-34)42(45-29-30-17-9-7-10-18-30)46-41(44)33-19-11-8-12-20-33/h5-28H,2,29H2,1,3-4H3,(H2,44,45,46)/b31-5+,32-27+.
What are the key properties of N-[amino(phenyl)methylidene]-N'-benzyl-3-[(2E,4E)-5-(9,9-dimethylfluoren-1-yl)hepta-2,4,6-trien-3-yl]benzenecarboximidamide?
N-[amino(phenyl)methylidene]-N'-benzyl-3-[(2E,4E)-5-(9,9-dimethylfluoren-1-yl)hepta-2,4,6-trien-3-yl]benzenecarboximidamide has a molecular weight of 597.81 g/mol, XLogP of 10.02, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[amino(phenyl)methylidene]-N'-benzyl-3-[(2E,4E)-5-(9,9-dimethylfluoren-1-yl)hepta-2,4,6-trien-3-yl]benzenecarboximidamide is sourced from PubChem (CID 145110712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).