N'-benzyl-N-[1-[7-[4-(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)phenyl]dibenzofuran-4-yl]ethylidene]benzenecarboximidamide

C50H34N4O2 — CID 163931726

IUPACN'-benzyl-N-[1-[7-[4-(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)phenyl]dibenzofuran-4-yl]ethylidene]benzenecarboximidamide
SMILESC/C(=N\C(=N\Cc1ccccc1)c1ccccc1)c1cccc2c1oc1cc(-c3ccc(-c4nc(-c5ccccc5)nc5c4oc4ccccc45)cc3)ccc12
InChIInChI=1S/C50H34N4O2/c1-32(52-49(36-16-7-3-8-17-36)51-31-33-14-5-2-6-15-33)39-21-13-22-41-40-29-28-38(30-44(40)56-47(39)41)34-24-26-35(27-25-34)45-48-46(42-20-11-12-23-43(42)55-48)54-50(53-45)37-18-9-4-10-19-37/h2-30H,31H2,1H3/b51-49+,52-32+
InChIKeyRJFGYTSNWAFLRZ-CIZZDIILSA-N
MW722.85 g/mol
LogP12.73
Rot. Bonds7

About N'-benzyl-N-[1-[7-[4-(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)phenyl]dibenzofuran-4-yl]ethylidene]benzenecarboximidamide

N'-benzyl-N-[1-[7-[4-(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)phenyl]dibenzofuran-4-yl]ethylidene]benzenecarboximidamide (PubChem CID 163931726) has the molecular formula C50H34N4O2 and a molecular weight of 722.85 g/mol. Its IUPAC name is N'-benzyl-N-[1-[7-[4-(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)phenyl]dibenzofuran-4-yl]ethylidene]benzenecarboximidamide.

Molecular Properties

Compound NameN'-benzyl-N-[1-[7-[4-(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)phenyl]dibenzofuran-4-yl]ethylidene]benzenecarboximidamide
PubChem CID163931726
Molecular FormulaC50H34N4O2
Molecular Weight722.85 g/mol
Exact Mass722.27
IUPAC NameN'-benzyl-N-[1-[7-[4-(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)phenyl]dibenzofuran-4-yl]ethylidene]benzenecarboximidamide
SMILESC/C(=N\C(=N\Cc1ccccc1)c1ccccc1)c1cccc2c1oc1cc(-c3ccc(-c4nc(-c5ccccc5)nc5c4oc4ccccc45)cc3)ccc12
InChIInChI=1S/C50H34N4O2/c1-32(52-49(36-16-7-3-8-17-36)51-31-33-14-5-2-6-15-33)39-21-13-22-41-40-29-28-38(30-44(40)56-47(39)41)34-24-26-35(27-25-34)45-48-46(42-20-11-12-23-43(42)55-48)54-50(53-45)37-18-9-4-10-19-37/h2-30H,31H2,1H3/b51-49+,52-32+
InChIKeyRJFGYTSNWAFLRZ-CIZZDIILSA-N
XLogP12.73
TPSA76.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.85
LogP ≤ 512.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[1-[7-[4-(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)phenyl]dibenzofuran-4-yl]ethylidene]benzenecarboximidamide?
The IUPAC name of N'-benzyl-N-[1-[7-[4-(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)phenyl]dibenzofuran-4-yl]ethylidene]benzenecarboximidamide (CID 163931726) is N'-benzyl-N-[1-[7-[4-(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)phenyl]dibenzofuran-4-yl]ethylidene]benzenecarboximidamide.
What is the SMILES notation for N'-benzyl-N-[1-[7-[4-(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)phenyl]dibenzofuran-4-yl]ethylidene]benzenecarboximidamide?
The canonical SMILES for N'-benzyl-N-[1-[7-[4-(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)phenyl]dibenzofuran-4-yl]ethylidene]benzenecarboximidamide is C/C(=N\C(=N\Cc1ccccc1)c1ccccc1)c1cccc2c1oc1cc(-c3ccc(-c4nc(-c5ccccc5)nc5c4oc4ccccc45)cc3)ccc12.
What is the InChIKey of N'-benzyl-N-[1-[7-[4-(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)phenyl]dibenzofuran-4-yl]ethylidene]benzenecarboximidamide?
The InChIKey is RJFGYTSNWAFLRZ-CIZZDIILSA-N. The full InChI is InChI=1S/C50H34N4O2/c1-32(52-49(36-16-7-3-8-17-36)51-31-33-14-5-2-6-15-33)39-21-13-22-41-40-29-28-38(30-44(40)56-47(39)41)34-24-26-35(27-25-34)45-48-46(42-20-11-12-23-43(42)55-48)54-50(53-45)37-18-9-4-10-19-37/h2-30H,31H2,1H3/b51-49+,52-32+.
What are the key properties of N'-benzyl-N-[1-[7-[4-(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)phenyl]dibenzofuran-4-yl]ethylidene]benzenecarboximidamide?
N'-benzyl-N-[1-[7-[4-(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)phenyl]dibenzofuran-4-yl]ethylidene]benzenecarboximidamide has a molecular weight of 722.85 g/mol, XLogP of 12.73, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzyl-N-[1-[7-[4-(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)phenyl]dibenzofuran-4-yl]ethylidene]benzenecarboximidamide is sourced from PubChem (CID 163931726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).