N'-(benzenecarboximidoyl)-N-benzyl-4-(2-triphenylen-2-ylnaphthalen-1-yl)benzenecarboximidamide

C49H35N3 — CID 174289167

IUPACN'-(benzenecarboximidoyl)-N-benzyl-4-(2-triphenylen-2-ylnaphthalen-1-yl)benzenecarboximidamide
SMILES[H]/N=C(/N=C(\NCc1ccccc1)c1ccc(-c2c(-c3ccc4c5ccccc5c5ccccc5c4c3)ccc3ccccc23)cc1)c1ccccc1
InChIInChI=1S/C49H35N3/c50-48(36-16-5-2-6-17-36)52-49(51-32-33-13-3-1-4-14-33)37-25-23-35(24-26-37)47-39-18-8-7-15-34(39)27-29-40(47)38-28-30-45-43-21-10-9-19-41(43)42-20-11-12-22-44(42)46(45)31-38/h1-31H,32H2,(H2,50,51,52)
InChIKeyVQNXFSYZNYYACS-UHFFFAOYSA-N
MW665.84 g/mol
LogP12.20
Rot. Bonds6

About N'-(benzenecarboximidoyl)-N-benzyl-4-(2-triphenylen-2-ylnaphthalen-1-yl)benzenecarboximidamide

N'-(benzenecarboximidoyl)-N-benzyl-4-(2-triphenylen-2-ylnaphthalen-1-yl)benzenecarboximidamide (PubChem CID 174289167) has the molecular formula C49H35N3 and a molecular weight of 665.84 g/mol. Its IUPAC name is N'-(benzenecarboximidoyl)-N-benzyl-4-(2-triphenylen-2-ylnaphthalen-1-yl)benzenecarboximidamide.

Molecular Properties

Compound NameN'-(benzenecarboximidoyl)-N-benzyl-4-(2-triphenylen-2-ylnaphthalen-1-yl)benzenecarboximidamide
PubChem CID174289167
Molecular FormulaC49H35N3
Molecular Weight665.84 g/mol
Exact Mass665.28
IUPAC NameN'-(benzenecarboximidoyl)-N-benzyl-4-(2-triphenylen-2-ylnaphthalen-1-yl)benzenecarboximidamide
SMILES[H]/N=C(/N=C(\NCc1ccccc1)c1ccc(-c2c(-c3ccc4c5ccccc5c5ccccc5c4c3)ccc3ccccc23)cc1)c1ccccc1
InChIInChI=1S/C49H35N3/c50-48(36-16-5-2-6-17-36)52-49(51-32-33-13-3-1-4-14-33)37-25-23-35(24-26-37)47-39-18-8-7-15-34(39)27-29-40(47)38-28-30-45-43-21-10-9-19-41(43)42-20-11-12-22-44(42)46(45)31-38/h1-31H,32H2,(H2,50,51,52)
InChIKeyVQNXFSYZNYYACS-UHFFFAOYSA-N
XLogP12.20
TPSA48.24 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.84
LogP ≤ 512.20
H-Bond Donors ≤ 52
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': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(benzenecarboximidoyl)-N-benzyl-4-(2-triphenylen-2-ylnaphthalen-1-yl)benzenecarboximidamide?
The IUPAC name of N'-(benzenecarboximidoyl)-N-benzyl-4-(2-triphenylen-2-ylnaphthalen-1-yl)benzenecarboximidamide (CID 174289167) is N'-(benzenecarboximidoyl)-N-benzyl-4-(2-triphenylen-2-ylnaphthalen-1-yl)benzenecarboximidamide.
What is the SMILES notation for N'-(benzenecarboximidoyl)-N-benzyl-4-(2-triphenylen-2-ylnaphthalen-1-yl)benzenecarboximidamide?
The canonical SMILES for N'-(benzenecarboximidoyl)-N-benzyl-4-(2-triphenylen-2-ylnaphthalen-1-yl)benzenecarboximidamide is [H]/N=C(/N=C(\NCc1ccccc1)c1ccc(-c2c(-c3ccc4c5ccccc5c5ccccc5c4c3)ccc3ccccc23)cc1)c1ccccc1.
What is the InChIKey of N'-(benzenecarboximidoyl)-N-benzyl-4-(2-triphenylen-2-ylnaphthalen-1-yl)benzenecarboximidamide?
The InChIKey is VQNXFSYZNYYACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H35N3/c50-48(36-16-5-2-6-17-36)52-49(51-32-33-13-3-1-4-14-33)37-25-23-35(24-26-37)47-39-18-8-7-15-34(39)27-29-40(47)38-28-30-45-43-21-10-9-19-41(43)42-20-11-12-22-44(42)46(45)31-38/h1-31H,32H2,(H2,50,51,52).
What are the key properties of N'-(benzenecarboximidoyl)-N-benzyl-4-(2-triphenylen-2-ylnaphthalen-1-yl)benzenecarboximidamide?
N'-(benzenecarboximidoyl)-N-benzyl-4-(2-triphenylen-2-ylnaphthalen-1-yl)benzenecarboximidamide has a molecular weight of 665.84 g/mol, XLogP of 12.20, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(benzenecarboximidoyl)-N-benzyl-4-(2-triphenylen-2-ylnaphthalen-1-yl)benzenecarboximidamide is sourced from PubChem (CID 174289167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).