N'-[N-[1-[4-[4,6-bis(4-phenylphenyl)benzo[h]quinolin-2-yl]phenyl]ethenyl]-C-phenylcarbonimidoyl]benzenecarboximidamide

C59H42N4 — CID 89016678

About N'-[N-[1-[4-[4,6-bis(4-phenylphenyl)benzo[h]quinolin-2-yl]phenyl]ethenyl]-C-phenylcarbonimidoyl]benzenecarboximidamide

N'-[N-[1-[4-[4,6-bis(4-phenylphenyl)benzo[h]quinolin-2-yl]phenyl]ethenyl]-C-phenylcarbonimidoyl]benzenecarboximidamide (PubChem CID 89016678) has the molecular formula C59H42N4 and a molecular weight of 807.01 g/mol. Its IUPAC name is N'-[N-[1-[4-[4,6-bis(4-phenylphenyl)benzo[h]quinolin-2-yl]phenyl]ethenyl]-C-phenylcarbonimidoyl]benzenecarboximidamide.

Molecular Properties

• Compound Name: N'-[N-[1-[4-[4,6-bis(4-phenylphenyl)benzo[h]quinolin-2-yl]phenyl]ethenyl]-C-phenylcarbonimidoyl]benzenecarboximidamide
• PubChem CID: 89016678
• Molecular Formula: C59H42N4
• Molecular Weight: 807.01 g/mol
• Exact Mass: 806.34
• IUPAC Name: N'-[N-[1-[4-[4,6-bis(4-phenylphenyl)benzo[h]quinolin-2-yl]phenyl]ethenyl]-C-phenylcarbonimidoyl]benzenecarboximidamide
• SMILES: C=C(/N=C(\N=C(/N)c1ccccc1)c1ccccc1)c1ccc(-c2cc(-c3ccc(-c4ccccc4)cc3)c3cc(-c4ccc(-c5ccccc5)cc4)c4ccccc4c3n2)cc1
• InChI: InChI=1S/C59H42N4/c1-40(61-59(50-22-12-5-13-23-50)63-58(60)49-20-10-4-11-21-49)41-26-36-48(37-27-41)56-39-54(47-34-30-45(31-35-47)43-18-8-3-9-19-43)55-38-53(51-24-14-15-25-52(51)57(55)62-56)46-32-28-44(29-33-46)42-16-6-2-7-17-42/h2-39H,1H2,(H2,60,61,63)
• InChIKey: PWZUCFBPHDHQQF-UHFFFAOYSA-N
• XLogP: 14.55
• TPSA: 63.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.01
LogP ≤ 5	14.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

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'}

Frequently Asked Questions

What is the IUPAC name of N'-[N-[1-[4-[4,6-bis(4-phenylphenyl)benzo[h]quinolin-2-yl]phenyl]ethenyl]-C-phenylcarbonimidoyl]benzenecarboximidamide?

The IUPAC name of N'-[N-[1-[4-[4,6-bis(4-phenylphenyl)benzo[h]quinolin-2-yl]phenyl]ethenyl]-C-phenylcarbonimidoyl]benzenecarboximidamide (CID 89016678) is N'-[N-[1-[4-[4,6-bis(4-phenylphenyl)benzo[h]quinolin-2-yl]phenyl]ethenyl]-C-phenylcarbonimidoyl]benzenecarboximidamide.

What is the SMILES notation for N'-[N-[1-[4-[4,6-bis(4-phenylphenyl)benzo[h]quinolin-2-yl]phenyl]ethenyl]-C-phenylcarbonimidoyl]benzenecarboximidamide?

The canonical SMILES for N'-[N-[1-[4-[4,6-bis(4-phenylphenyl)benzo[h]quinolin-2-yl]phenyl]ethenyl]-C-phenylcarbonimidoyl]benzenecarboximidamide is C=C(/N=C(\N=C(/N)c1ccccc1)c1ccccc1)c1ccc(-c2cc(-c3ccc(-c4ccccc4)cc3)c3cc(-c4ccc(-c5ccccc5)cc4)c4ccccc4c3n2)cc1.

What is the InChIKey of N'-[N-[1-[4-[4,6-bis(4-phenylphenyl)benzo[h]quinolin-2-yl]phenyl]ethenyl]-C-phenylcarbonimidoyl]benzenecarboximidamide?

The InChIKey is PWZUCFBPHDHQQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H42N4/c1-40(61-59(50-22-12-5-13-23-50)63-58(60)49-20-10-4-11-21-49)41-26-36-48(37-27-41)56-39-54(47-34-30-45(31-35-47)43-18-8-3-9-19-43)55-38-53(51-24-14-15-25-52(51)57(55)62-56)46-32-28-44(29-33-46)42-16-6-2-7-17-42/h2-39H,1H2,(H2,60,61,63).

What are the key properties of N'-[N-[1-[4-[4,6-bis(4-phenylphenyl)benzo[h]quinolin-2-yl]phenyl]ethenyl]-C-phenylcarbonimidoyl]benzenecarboximidamide?

N'-[N-[1-[4-[4,6-bis(4-phenylphenyl)benzo[h]quinolin-2-yl]phenyl]ethenyl]-C-phenylcarbonimidoyl]benzenecarboximidamide has a molecular weight of 807.01 g/mol, XLogP of 14.55, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[N-[1-[4-[4,6-bis(4-phenylphenyl)benzo[h]quinolin-2-yl]phenyl]ethenyl]-C-phenylcarbonimidoyl]benzenecarboximidamide is sourced from PubChem (CID 89016678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).