acetic acid;hexakis((E)-3-[3-[4-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile)

C188H166Cl6N24O14 — CID 163330220

IUPACacetic acid;hexakis((E)-3-[3-[4-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile)
SMILESCC(=O)O.N#C/C(=C\c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccc(Cl)cc2)cc1)C(=O)N1CCCCC1.N#C/C(=C\c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccc(Cl)cc2)cc1)C(=O)N1CCCCC1.N#C/C(=C\c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccc(Cl)cc2)cc1)C(=O)N1CCCCC1.N#C/C(=C\c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccc(Cl)cc2)cc1)C(=O)N1CCCCC1.N#C/C(=C\c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccc(Cl)cc2)cc1)C(=O)N1CCCCC1.N#C/C(=C\c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccc(Cl)cc2)cc1)C(=O)N1CCCCC1
InChIInChI=1S/6C31H27ClN4O2.C2H4O2/c6*32-27-13-9-23(10-14-27)22-38-29-15-11-24(12-16-29)30-26(21-36(34-30)28-7-3-1-4-8-28)19-25(20-33)31(37)35-17-5-2-6-18-35;1-2(3)4/h6*1,3-4,7-16,19,21H,2,5-6,17-18,22H2;1H3,(H,3,4)/b6*25-19+;
InChIKeyVQDNINHJUFGJCO-PXTHCTQESA-N
MW3198.27 g/mol
LogP40.24
Rot. Bonds42

About acetic acid;hexakis((E)-3-[3-[4-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile)

acetic acid;hexakis((E)-3-[3-[4-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile) (PubChem CID 163330220) has the molecular formula C188H166Cl6N24O14 and a molecular weight of 3198.27 g/mol. Its IUPAC name is acetic acid;hexakis((E)-3-[3-[4-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile).

Molecular Properties

Compound Nameacetic acid;hexakis((E)-3-[3-[4-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile)
PubChem CID163330220
Molecular FormulaC188H166Cl6N24O14
Molecular Weight3198.27 g/mol
Exact Mass3193.11
IUPAC Nameacetic acid;hexakis((E)-3-[3-[4-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile)
SMILESCC(=O)O.N#C/C(=C\c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccc(Cl)cc2)cc1)C(=O)N1CCCCC1.N#C/C(=C\c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccc(Cl)cc2)cc1)C(=O)N1CCCCC1.N#C/C(=C\c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccc(Cl)cc2)cc1)C(=O)N1CCCCC1.N#C/C(=C\c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccc(Cl)cc2)cc1)C(=O)N1CCCCC1.N#C/C(=C\c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccc(Cl)cc2)cc1)C(=O)N1CCCCC1.N#C/C(=C\c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccc(Cl)cc2)cc1)C(=O)N1CCCCC1
InChIInChI=1S/6C31H27ClN4O2.C2H4O2/c6*32-27-13-9-23(10-14-27)22-38-29-15-11-24(12-16-29)30-26(21-36(34-30)28-7-3-1-4-8-28)19-25(20-33)31(37)35-17-5-2-6-18-35;1-2(3)4/h6*1,3-4,7-16,19,21H,2,5-6,17-18,22H2;1H3,(H,3,4)/b6*25-19+;
InChIKeyVQDNINHJUFGJCO-PXTHCTQESA-N
XLogP40.24
TPSA464.20 Ų
H-Bond Donors1
H-Bond Acceptors31
Rotatable Bonds42
Heavy Atoms232
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003198.27
LogP ≤ 540.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetic acid;hexakis((E)-3-[3-[4-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile)?
The IUPAC name of acetic acid;hexakis((E)-3-[3-[4-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile) (CID 163330220) is acetic acid;hexakis((E)-3-[3-[4-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile).
What is the SMILES notation for acetic acid;hexakis((E)-3-[3-[4-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile)?
The canonical SMILES for acetic acid;hexakis((E)-3-[3-[4-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile) is CC(=O)O.N#C/C(=C\c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccc(Cl)cc2)cc1)C(=O)N1CCCCC1.N#C/C(=C\c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccc(Cl)cc2)cc1)C(=O)N1CCCCC1.N#C/C(=C\c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccc(Cl)cc2)cc1)C(=O)N1CCCCC1.N#C/C(=C\c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccc(Cl)cc2)cc1)C(=O)N1CCCCC1.N#C/C(=C\c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccc(Cl)cc2)cc1)C(=O)N1CCCCC1.N#C/C(=C\c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccc(Cl)cc2)cc1)C(=O)N1CCCCC1.
What is the InChIKey of acetic acid;hexakis((E)-3-[3-[4-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile)?
The InChIKey is VQDNINHJUFGJCO-PXTHCTQESA-N. The full InChI is InChI=1S/6C31H27ClN4O2.C2H4O2/c6*32-27-13-9-23(10-14-27)22-38-29-15-11-24(12-16-29)30-26(21-36(34-30)28-7-3-1-4-8-28)19-25(20-33)31(37)35-17-5-2-6-18-35;1-2(3)4/h6*1,3-4,7-16,19,21H,2,5-6,17-18,22H2;1H3,(H,3,4)/b6*25-19+;.
What are the key properties of acetic acid;hexakis((E)-3-[3-[4-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile)?
acetic acid;hexakis((E)-3-[3-[4-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile) has a molecular weight of 3198.27 g/mol, XLogP of 40.24, 42 rotatable bonds, 1 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;hexakis((E)-3-[3-[4-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile) is sourced from PubChem (CID 163330220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).