2-(benzenecarboximidoyl)-N-[[9-[4-methyl-3-[2-[(Z)-1-phenylprop-1-en-2-yl]phenyl]sulfanylphenyl]benzo[c]carbazol-7-yl]methyl]naphthalen-1-amine

C56H43N3S — CID 134431713

IUPAC2-(benzenecarboximidoyl)-N-[[9-[4-methyl-3-[2-[(Z)-1-phenylprop-1-en-2-yl]phenyl]sulfanylphenyl]benzo[c]carbazol-7-yl]methyl]naphthalen-1-amine
SMILES[H]/N=C(\c1ccccc1)c1ccc2ccccc2c1NCn1c2cc(-c3ccc(C)c(Sc4ccccc4/C(C)=C\c4ccccc4)c3)ccc2c2c3ccccc3ccc21
InChIInChI=1S/C56H43N3S/c1-37-25-26-44(35-53(37)60-52-24-14-13-21-45(52)38(2)33-39-15-5-3-6-16-39)43-28-30-48-51(34-43)59(50-32-29-40-17-9-11-22-46(40)54(48)50)36-58-56-47-23-12-10-18-41(47)27-31-49(56)55(57)42-19-7-4-8-20-42/h3-35,57-58H,36H2,1-2H3/b38-33-,57-55+
InChIKeyGLFYABUSHJMPJT-AGSROWOASA-N
MW790.05 g/mol
LogP15.27
Rot. Bonds10

About 2-(benzenecarboximidoyl)-N-[[9-[4-methyl-3-[2-[(Z)-1-phenylprop-1-en-2-yl]phenyl]sulfanylphenyl]benzo[c]carbazol-7-yl]methyl]naphthalen-1-amine

2-(benzenecarboximidoyl)-N-[[9-[4-methyl-3-[2-[(Z)-1-phenylprop-1-en-2-yl]phenyl]sulfanylphenyl]benzo[c]carbazol-7-yl]methyl]naphthalen-1-amine (PubChem CID 134431713) has the molecular formula C56H43N3S and a molecular weight of 790.05 g/mol. Its IUPAC name is 2-(benzenecarboximidoyl)-N-[[9-[4-methyl-3-[2-[(Z)-1-phenylprop-1-en-2-yl]phenyl]sulfanylphenyl]benzo[c]carbazol-7-yl]methyl]naphthalen-1-amine.

Molecular Properties

Compound Name2-(benzenecarboximidoyl)-N-[[9-[4-methyl-3-[2-[(Z)-1-phenylprop-1-en-2-yl]phenyl]sulfanylphenyl]benzo[c]carbazol-7-yl]methyl]naphthalen-1-amine
PubChem CID134431713
Molecular FormulaC56H43N3S
Molecular Weight790.05 g/mol
Exact Mass789.32
IUPAC Name2-(benzenecarboximidoyl)-N-[[9-[4-methyl-3-[2-[(Z)-1-phenylprop-1-en-2-yl]phenyl]sulfanylphenyl]benzo[c]carbazol-7-yl]methyl]naphthalen-1-amine
SMILES[H]/N=C(\c1ccccc1)c1ccc2ccccc2c1NCn1c2cc(-c3ccc(C)c(Sc4ccccc4/C(C)=C\c4ccccc4)c3)ccc2c2c3ccccc3ccc21
InChIInChI=1S/C56H43N3S/c1-37-25-26-44(35-53(37)60-52-24-14-13-21-45(52)38(2)33-39-15-5-3-6-16-39)43-28-30-48-51(34-43)59(50-32-29-40-17-9-11-22-46(40)54(48)50)36-58-56-47-23-12-10-18-41(47)27-31-49(56)55(57)42-19-7-4-8-20-42/h3-35,57-58H,36H2,1-2H3/b38-33-,57-55+
InChIKeyGLFYABUSHJMPJT-AGSROWOASA-N
XLogP15.27
TPSA40.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.05
LogP ≤ 515.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenecarboximidoyl)-N-[[9-[4-methyl-3-[2-[(Z)-1-phenylprop-1-en-2-yl]phenyl]sulfanylphenyl]benzo[c]carbazol-7-yl]methyl]naphthalen-1-amine?
The IUPAC name of 2-(benzenecarboximidoyl)-N-[[9-[4-methyl-3-[2-[(Z)-1-phenylprop-1-en-2-yl]phenyl]sulfanylphenyl]benzo[c]carbazol-7-yl]methyl]naphthalen-1-amine (CID 134431713) is 2-(benzenecarboximidoyl)-N-[[9-[4-methyl-3-[2-[(Z)-1-phenylprop-1-en-2-yl]phenyl]sulfanylphenyl]benzo[c]carbazol-7-yl]methyl]naphthalen-1-amine.
What is the SMILES notation for 2-(benzenecarboximidoyl)-N-[[9-[4-methyl-3-[2-[(Z)-1-phenylprop-1-en-2-yl]phenyl]sulfanylphenyl]benzo[c]carbazol-7-yl]methyl]naphthalen-1-amine?
The canonical SMILES for 2-(benzenecarboximidoyl)-N-[[9-[4-methyl-3-[2-[(Z)-1-phenylprop-1-en-2-yl]phenyl]sulfanylphenyl]benzo[c]carbazol-7-yl]methyl]naphthalen-1-amine is [H]/N=C(\c1ccccc1)c1ccc2ccccc2c1NCn1c2cc(-c3ccc(C)c(Sc4ccccc4/C(C)=C\c4ccccc4)c3)ccc2c2c3ccccc3ccc21.
What is the InChIKey of 2-(benzenecarboximidoyl)-N-[[9-[4-methyl-3-[2-[(Z)-1-phenylprop-1-en-2-yl]phenyl]sulfanylphenyl]benzo[c]carbazol-7-yl]methyl]naphthalen-1-amine?
The InChIKey is GLFYABUSHJMPJT-AGSROWOASA-N. The full InChI is InChI=1S/C56H43N3S/c1-37-25-26-44(35-53(37)60-52-24-14-13-21-45(52)38(2)33-39-15-5-3-6-16-39)43-28-30-48-51(34-43)59(50-32-29-40-17-9-11-22-46(40)54(48)50)36-58-56-47-23-12-10-18-41(47)27-31-49(56)55(57)42-19-7-4-8-20-42/h3-35,57-58H,36H2,1-2H3/b38-33-,57-55+.
What are the key properties of 2-(benzenecarboximidoyl)-N-[[9-[4-methyl-3-[2-[(Z)-1-phenylprop-1-en-2-yl]phenyl]sulfanylphenyl]benzo[c]carbazol-7-yl]methyl]naphthalen-1-amine?
2-(benzenecarboximidoyl)-N-[[9-[4-methyl-3-[2-[(Z)-1-phenylprop-1-en-2-yl]phenyl]sulfanylphenyl]benzo[c]carbazol-7-yl]methyl]naphthalen-1-amine has a molecular weight of 790.05 g/mol, XLogP of 15.27, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenecarboximidoyl)-N-[[9-[4-methyl-3-[2-[(Z)-1-phenylprop-1-en-2-yl]phenyl]sulfanylphenyl]benzo[c]carbazol-7-yl]methyl]naphthalen-1-amine is sourced from PubChem (CID 134431713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).