acetic acid;tris((Z)-2-(1H-benzimidazol-2-yl)-3-[3-[3-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-enenitrile)

C98H70Cl3N15O5 — CID 175666783

About acetic acid;tris((Z)-2-(1H-benzimidazol-2-yl)-3-[3-[3-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-enenitrile)

acetic acid;tris((Z)-2-(1H-benzimidazol-2-yl)-3-[3-[3-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-enenitrile) (PubChem CID 175666783) has the molecular formula C98H70Cl3N15O5 and a molecular weight of 1644.10 g/mol. Its IUPAC name is acetic acid;tris((Z)-2-(1H-benzimidazol-2-yl)-3-[3-[3-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-enenitrile).

Molecular Properties

• Compound Name: acetic acid;tris((Z)-2-(1H-benzimidazol-2-yl)-3-[3-[3-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-enenitrile)
• PubChem CID: 175666783
• Molecular Formula: C98H70Cl3N15O5
• Molecular Weight: 1644.10 g/mol
• Exact Mass: 1641.47
• IUPAC Name: acetic acid;tris((Z)-2-(1H-benzimidazol-2-yl)-3-[3-[3-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-enenitrile)
• SMILES: CC(=O)O.N#C/C(=C/c1cn(-c2ccccc2)nc1-c1cccc(OCc2ccc(Cl)cc2)c1)c1nc2ccccc2[nH]1.N#C/C(=C/c1cn(-c2ccccc2)nc1-c1cccc(OCc2ccc(Cl)cc2)c1)c1nc2ccccc2[nH]1.N#C/C(=C/c1cn(-c2ccccc2)nc1-c1cccc(OCc2ccc(Cl)cc2)c1)c1nc2ccccc2[nH]1
• InChI: InChI=1S/3C32H22ClN5O.C2H4O2/c3*33-26-15-13-22(14-16-26)21-39-28-10-6-7-23(18-28)31-25(20-38(37-31)27-8-2-1-3-9-27)17-24(19-34)32-35-29-11-4-5-12-30(29)36-32;1-2(3)4/h3*1-18,20H,21H2,(H,35,36);1H3,(H,3,4)/b3*24-17-
• InChIKey: ONWZKGGVTWDLHA-AVPVQSMDSA-N
• XLogP: 23.23
• TPSA: 275.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 21
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1644.10
LogP ≤ 5	23.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetic acid;tris((Z)-2-(1H-benzimidazol-2-yl)-3-[3-[3-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-enenitrile)?

The IUPAC name of acetic acid;tris((Z)-2-(1H-benzimidazol-2-yl)-3-[3-[3-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-enenitrile) (CID 175666783) is acetic acid;tris((Z)-2-(1H-benzimidazol-2-yl)-3-[3-[3-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-enenitrile).

What is the SMILES notation for acetic acid;tris((Z)-2-(1H-benzimidazol-2-yl)-3-[3-[3-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-enenitrile)?

The canonical SMILES for acetic acid;tris((Z)-2-(1H-benzimidazol-2-yl)-3-[3-[3-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-enenitrile) is CC(=O)O.N#C/C(=C/c1cn(-c2ccccc2)nc1-c1cccc(OCc2ccc(Cl)cc2)c1)c1nc2ccccc2[nH]1.N#C/C(=C/c1cn(-c2ccccc2)nc1-c1cccc(OCc2ccc(Cl)cc2)c1)c1nc2ccccc2[nH]1.N#C/C(=C/c1cn(-c2ccccc2)nc1-c1cccc(OCc2ccc(Cl)cc2)c1)c1nc2ccccc2[nH]1.

What is the InChIKey of acetic acid;tris((Z)-2-(1H-benzimidazol-2-yl)-3-[3-[3-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-enenitrile)?

The InChIKey is ONWZKGGVTWDLHA-AVPVQSMDSA-N. The full InChI is InChI=1S/3C32H22ClN5O.C2H4O2/c3*33-26-15-13-22(14-16-26)21-39-28-10-6-7-23(18-28)31-25(20-38(37-31)27-8-2-1-3-9-27)17-24(19-34)32-35-29-11-4-5-12-30(29)36-32;1-2(3)4/h3*1-18,20H,21H2,(H,35,36);1H3,(H,3,4)/b3*24-17-;.

What are the key properties of acetic acid;tris((Z)-2-(1H-benzimidazol-2-yl)-3-[3-[3-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-enenitrile)?

acetic acid;tris((Z)-2-(1H-benzimidazol-2-yl)-3-[3-[3-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-enenitrile) has a molecular weight of 1644.10 g/mol, XLogP of 23.23, 21 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;tris((Z)-2-(1H-benzimidazol-2-yl)-3-[3-[3-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-enenitrile) is sourced from PubChem (CID 175666783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).