2-[3-(4b-methyl-8aH-triphenylen-2-yl)phenyl]-N'-methyl-N-[1-phenyl-3-(3-phenylphenyl)propyl]benzenecarboximidamide

C54H46N2 — CID 146360021

IUPAC2-[3-(4b-methyl-8aH-triphenylen-2-yl)phenyl]-N'-methyl-N-[1-phenyl-3-(3-phenylphenyl)propyl]benzenecarboximidamide
SMILESC/N=C(\NC(CCc1cccc(-c2ccccc2)c1)c1ccccc1)c1ccccc1-c1cccc(-c2ccc3c(c2)-c2ccccc2C2C=CC=CC32C)c1
InChIInChI=1S/C54H46N2/c1-54-34-14-13-29-50(54)47-27-11-10-26-46(47)49-37-43(31-32-51(49)54)42-23-16-24-44(36-42)45-25-9-12-28-48(45)53(55-2)56-52(40-20-7-4-8-21-40)33-30-38-17-15-22-41(35-38)39-18-5-3-6-19-39/h3-29,31-32,34-37,50,52H,30,33H2,1-2H3,(H,55,56)
InChIKeyJPETZFPUFIFIKZ-UHFFFAOYSA-N
MW722.98 g/mol
LogP13.18
Rot. Bonds9

About 2-[3-(4b-methyl-8aH-triphenylen-2-yl)phenyl]-N'-methyl-N-[1-phenyl-3-(3-phenylphenyl)propyl]benzenecarboximidamide

2-[3-(4b-methyl-8aH-triphenylen-2-yl)phenyl]-N'-methyl-N-[1-phenyl-3-(3-phenylphenyl)propyl]benzenecarboximidamide (PubChem CID 146360021) has the molecular formula C54H46N2 and a molecular weight of 722.98 g/mol. Its IUPAC name is 2-[3-(4b-methyl-8aH-triphenylen-2-yl)phenyl]-N'-methyl-N-[1-phenyl-3-(3-phenylphenyl)propyl]benzenecarboximidamide.

Molecular Properties

Compound Name2-[3-(4b-methyl-8aH-triphenylen-2-yl)phenyl]-N'-methyl-N-[1-phenyl-3-(3-phenylphenyl)propyl]benzenecarboximidamide
PubChem CID146360021
Molecular FormulaC54H46N2
Molecular Weight722.98 g/mol
Exact Mass722.37
IUPAC Name2-[3-(4b-methyl-8aH-triphenylen-2-yl)phenyl]-N'-methyl-N-[1-phenyl-3-(3-phenylphenyl)propyl]benzenecarboximidamide
SMILESC/N=C(\NC(CCc1cccc(-c2ccccc2)c1)c1ccccc1)c1ccccc1-c1cccc(-c2ccc3c(c2)-c2ccccc2C2C=CC=CC32C)c1
InChIInChI=1S/C54H46N2/c1-54-34-14-13-29-50(54)47-27-11-10-26-46(47)49-37-43(31-32-51(49)54)42-23-16-24-44(36-42)45-25-9-12-28-48(45)53(55-2)56-52(40-20-7-4-8-21-40)33-30-38-17-15-22-41(35-38)39-18-5-3-6-19-39/h3-29,31-32,34-37,50,52H,30,33H2,1-2H3,(H,55,56)
InChIKeyJPETZFPUFIFIKZ-UHFFFAOYSA-N
XLogP13.18
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.98
LogP ≤ 513.18
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4b-methyl-8aH-triphenylen-2-yl)phenyl]-N'-methyl-N-[1-phenyl-3-(3-phenylphenyl)propyl]benzenecarboximidamide?
The IUPAC name of 2-[3-(4b-methyl-8aH-triphenylen-2-yl)phenyl]-N'-methyl-N-[1-phenyl-3-(3-phenylphenyl)propyl]benzenecarboximidamide (CID 146360021) is 2-[3-(4b-methyl-8aH-triphenylen-2-yl)phenyl]-N'-methyl-N-[1-phenyl-3-(3-phenylphenyl)propyl]benzenecarboximidamide.
What is the SMILES notation for 2-[3-(4b-methyl-8aH-triphenylen-2-yl)phenyl]-N'-methyl-N-[1-phenyl-3-(3-phenylphenyl)propyl]benzenecarboximidamide?
The canonical SMILES for 2-[3-(4b-methyl-8aH-triphenylen-2-yl)phenyl]-N'-methyl-N-[1-phenyl-3-(3-phenylphenyl)propyl]benzenecarboximidamide is C/N=C(\NC(CCc1cccc(-c2ccccc2)c1)c1ccccc1)c1ccccc1-c1cccc(-c2ccc3c(c2)-c2ccccc2C2C=CC=CC32C)c1.
What is the InChIKey of 2-[3-(4b-methyl-8aH-triphenylen-2-yl)phenyl]-N'-methyl-N-[1-phenyl-3-(3-phenylphenyl)propyl]benzenecarboximidamide?
The InChIKey is JPETZFPUFIFIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H46N2/c1-54-34-14-13-29-50(54)47-27-11-10-26-46(47)49-37-43(31-32-51(49)54)42-23-16-24-44(36-42)45-25-9-12-28-48(45)53(55-2)56-52(40-20-7-4-8-21-40)33-30-38-17-15-22-41(35-38)39-18-5-3-6-19-39/h3-29,31-32,34-37,50,52H,30,33H2,1-2H3,(H,55,56).
What are the key properties of 2-[3-(4b-methyl-8aH-triphenylen-2-yl)phenyl]-N'-methyl-N-[1-phenyl-3-(3-phenylphenyl)propyl]benzenecarboximidamide?
2-[3-(4b-methyl-8aH-triphenylen-2-yl)phenyl]-N'-methyl-N-[1-phenyl-3-(3-phenylphenyl)propyl]benzenecarboximidamide has a molecular weight of 722.98 g/mol, XLogP of 13.18, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4b-methyl-8aH-triphenylen-2-yl)phenyl]-N'-methyl-N-[1-phenyl-3-(3-phenylphenyl)propyl]benzenecarboximidamide is sourced from PubChem (CID 146360021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).