N-[(E)-3-[2-(3,6-diphenylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-1-phenylprop-2-enylidene]benzenecarboximidamide

C62H43N5 — CID 137421136

About N-[(E)-3-[2-(3,6-diphenylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-1-phenylprop-2-enylidene]benzenecarboximidamide

N-[(E)-3-[2-(3,6-diphenylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-1-phenylprop-2-enylidene]benzenecarboximidamide (PubChem CID 137421136) has the molecular formula C62H43N5 and a molecular weight of 858.06 g/mol. Its IUPAC name is N-[(E)-3-[2-(3,6-diphenylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-1-phenylprop-2-enylidene]benzenecarboximidamide.

Molecular Properties

• Compound Name: N-[(E)-3-[2-(3,6-diphenylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-1-phenylprop-2-enylidene]benzenecarboximidamide
• PubChem CID: 137421136
• Molecular Formula: C62H43N5
• Molecular Weight: 858.06 g/mol
• Exact Mass: 857.35
• IUPAC Name: N-[(E)-3-[2-(3,6-diphenylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-1-phenylprop-2-enylidene]benzenecarboximidamide
• SMILES: [H]/N=C(/N=C(/C=C/c1cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)ccc1-n1c2ccc(-c3ccccc3)cc2c2cc(-c3ccccc3)ccc21)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C62H43N5/c63-61(47-27-15-5-16-28-47)64-55(45-23-11-3-12-24-45)35-31-52-39-51(57-42-56(46-25-13-4-14-26-46)65-62(66-57)48-29-17-6-18-30-48)34-36-58(52)67-59-37-32-49(43-19-7-1-8-20-43)40-53(59)54-41-50(33-38-60(54)67)44-21-9-2-10-22-44/h1-42,63H/b35-31+,63-61+,64-55-
• InChIKey: BOEGQANZXJFPSL-BDOYTIMGSA-N
• XLogP: 15.44
• TPSA: 66.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	858.06
LogP ≤ 5	15.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[2-(3,6-diphenylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-1-phenylprop-2-enylidene]benzenecarboximidamide?

The IUPAC name of N-[(E)-3-[2-(3,6-diphenylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-1-phenylprop-2-enylidene]benzenecarboximidamide (CID 137421136) is N-[(E)-3-[2-(3,6-diphenylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-1-phenylprop-2-enylidene]benzenecarboximidamide.

What is the SMILES notation for N-[(E)-3-[2-(3,6-diphenylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-1-phenylprop-2-enylidene]benzenecarboximidamide?

The canonical SMILES for N-[(E)-3-[2-(3,6-diphenylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-1-phenylprop-2-enylidene]benzenecarboximidamide is [H]/N=C(/N=C(/C=C/c1cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)ccc1-n1c2ccc(-c3ccccc3)cc2c2cc(-c3ccccc3)ccc21)c1ccccc1)c1ccccc1.

What is the InChIKey of N-[(E)-3-[2-(3,6-diphenylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-1-phenylprop-2-enylidene]benzenecarboximidamide?

The InChIKey is BOEGQANZXJFPSL-BDOYTIMGSA-N. The full InChI is InChI=1S/C62H43N5/c63-61(47-27-15-5-16-28-47)64-55(45-23-11-3-12-24-45)35-31-52-39-51(57-42-56(46-25-13-4-14-26-46)65-62(66-57)48-29-17-6-18-30-48)34-36-58(52)67-59-37-32-49(43-19-7-1-8-20-43)40-53(59)54-41-50(33-38-60(54)67)44-21-9-2-10-22-44/h1-42,63H/b35-31+,63-61+,64-55-.

What are the key properties of N-[(E)-3-[2-(3,6-diphenylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-1-phenylprop-2-enylidene]benzenecarboximidamide?

N-[(E)-3-[2-(3,6-diphenylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-1-phenylprop-2-enylidene]benzenecarboximidamide has a molecular weight of 858.06 g/mol, XLogP of 15.44, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[2-(3,6-diphenylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-1-phenylprop-2-enylidene]benzenecarboximidamide is sourced from PubChem (CID 137421136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).