N-[(2E)-2-methyl-3-(2-methylphenyl)-1-[3-(4-pyridin-4-ylphenyl)-5-triphenylen-2-ylphenyl]penta-2,4-dienylidene]benzenecarboximidamide

C55H41N3 — CID 154949996

IUPACN-[(2E)-2-methyl-3-(2-methylphenyl)-1-[3-(4-pyridin-4-ylphenyl)-5-triphenylen-2-ylphenyl]penta-2,4-dienylidene]benzenecarboximidamide
SMILES[H]/N=C(/N=C(C(/C)=C(\C=C)c1ccccc1C)\c1cc(-c2ccc(-c3ccncc3)cc2)cc(-c2ccc3c4ccccc4c4ccccc4c3c2)c1)c1ccccc1
InChIInChI=1S/C55H41N3/c1-4-46(47-17-9-8-14-36(47)2)37(3)54(58-55(56)41-15-6-5-7-16-41)45-33-43(39-24-22-38(23-25-39)40-28-30-57-31-29-40)32-44(34-45)42-26-27-52-50-20-11-10-18-48(50)49-19-12-13-21-51(49)53(52)35-42/h4-35,56H,1H2,2-3H3/b46-37+,56-55+,58-54-
InChIKeyASZIEOKSUNMHRI-FVEYIKAOSA-N
MW743.95 g/mol
LogP14.32
Rot. Bonds8

About N-[(2E)-2-methyl-3-(2-methylphenyl)-1-[3-(4-pyridin-4-ylphenyl)-5-triphenylen-2-ylphenyl]penta-2,4-dienylidene]benzenecarboximidamide

N-[(2E)-2-methyl-3-(2-methylphenyl)-1-[3-(4-pyridin-4-ylphenyl)-5-triphenylen-2-ylphenyl]penta-2,4-dienylidene]benzenecarboximidamide (PubChem CID 154949996) has the molecular formula C55H41N3 and a molecular weight of 743.95 g/mol. Its IUPAC name is N-[(2E)-2-methyl-3-(2-methylphenyl)-1-[3-(4-pyridin-4-ylphenyl)-5-triphenylen-2-ylphenyl]penta-2,4-dienylidene]benzenecarboximidamide.

Molecular Properties

Compound NameN-[(2E)-2-methyl-3-(2-methylphenyl)-1-[3-(4-pyridin-4-ylphenyl)-5-triphenylen-2-ylphenyl]penta-2,4-dienylidene]benzenecarboximidamide
PubChem CID154949996
Molecular FormulaC55H41N3
Molecular Weight743.95 g/mol
Exact Mass743.33
IUPAC NameN-[(2E)-2-methyl-3-(2-methylphenyl)-1-[3-(4-pyridin-4-ylphenyl)-5-triphenylen-2-ylphenyl]penta-2,4-dienylidene]benzenecarboximidamide
SMILES[H]/N=C(/N=C(C(/C)=C(\C=C)c1ccccc1C)\c1cc(-c2ccc(-c3ccncc3)cc2)cc(-c2ccc3c4ccccc4c4ccccc4c3c2)c1)c1ccccc1
InChIInChI=1S/C55H41N3/c1-4-46(47-17-9-8-14-36(47)2)37(3)54(58-55(56)41-15-6-5-7-16-41)45-33-43(39-24-22-38(23-25-39)40-28-30-57-31-29-40)32-44(34-45)42-26-27-52-50-20-11-10-18-48(50)49-19-12-13-21-51(49)53(52)35-42/h4-35,56H,1H2,2-3H3/b46-37+,56-55+,58-54-
InChIKeyASZIEOKSUNMHRI-FVEYIKAOSA-N
XLogP14.32
TPSA49.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.95
LogP ≤ 514.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2E)-2-methyl-3-(2-methylphenyl)-1-[3-(4-pyridin-4-ylphenyl)-5-triphenylen-2-ylphenyl]penta-2,4-dienylidene]benzenecarboximidamide?
The IUPAC name of N-[(2E)-2-methyl-3-(2-methylphenyl)-1-[3-(4-pyridin-4-ylphenyl)-5-triphenylen-2-ylphenyl]penta-2,4-dienylidene]benzenecarboximidamide (CID 154949996) is N-[(2E)-2-methyl-3-(2-methylphenyl)-1-[3-(4-pyridin-4-ylphenyl)-5-triphenylen-2-ylphenyl]penta-2,4-dienylidene]benzenecarboximidamide.
What is the SMILES notation for N-[(2E)-2-methyl-3-(2-methylphenyl)-1-[3-(4-pyridin-4-ylphenyl)-5-triphenylen-2-ylphenyl]penta-2,4-dienylidene]benzenecarboximidamide?
The canonical SMILES for N-[(2E)-2-methyl-3-(2-methylphenyl)-1-[3-(4-pyridin-4-ylphenyl)-5-triphenylen-2-ylphenyl]penta-2,4-dienylidene]benzenecarboximidamide is [H]/N=C(/N=C(C(/C)=C(\C=C)c1ccccc1C)\c1cc(-c2ccc(-c3ccncc3)cc2)cc(-c2ccc3c4ccccc4c4ccccc4c3c2)c1)c1ccccc1.
What is the InChIKey of N-[(2E)-2-methyl-3-(2-methylphenyl)-1-[3-(4-pyridin-4-ylphenyl)-5-triphenylen-2-ylphenyl]penta-2,4-dienylidene]benzenecarboximidamide?
The InChIKey is ASZIEOKSUNMHRI-FVEYIKAOSA-N. The full InChI is InChI=1S/C55H41N3/c1-4-46(47-17-9-8-14-36(47)2)37(3)54(58-55(56)41-15-6-5-7-16-41)45-33-43(39-24-22-38(23-25-39)40-28-30-57-31-29-40)32-44(34-45)42-26-27-52-50-20-11-10-18-48(50)49-19-12-13-21-51(49)53(52)35-42/h4-35,56H,1H2,2-3H3/b46-37+,56-55+,58-54-.
What are the key properties of N-[(2E)-2-methyl-3-(2-methylphenyl)-1-[3-(4-pyridin-4-ylphenyl)-5-triphenylen-2-ylphenyl]penta-2,4-dienylidene]benzenecarboximidamide?
N-[(2E)-2-methyl-3-(2-methylphenyl)-1-[3-(4-pyridin-4-ylphenyl)-5-triphenylen-2-ylphenyl]penta-2,4-dienylidene]benzenecarboximidamide has a molecular weight of 743.95 g/mol, XLogP of 14.32, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E)-2-methyl-3-(2-methylphenyl)-1-[3-(4-pyridin-4-ylphenyl)-5-triphenylen-2-ylphenyl]penta-2,4-dienylidene]benzenecarboximidamide is sourced from PubChem (CID 154949996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).