(Z)-5-hydroxy-1-[2-[3-[2-[4-(1-methylisoquinolin-3-yl)phenyl]phenyl]-5-[2-[4-(4-methylquinazolin-2-yl)phenyl]phenyl]phenyl]phenyl]hex-4-en-3-one

C61H47N3O2 — CID 154588967

IUPAC(Z)-5-hydroxy-1-[2-[3-[2-[4-(1-methylisoquinolin-3-yl)phenyl]phenyl]-5-[2-[4-(4-methylquinazolin-2-yl)phenyl]phenyl]phenyl]phenyl]hex-4-en-3-one
SMILESC/C(O)=C/C(=O)CCc1ccccc1-c1cc(-c2ccccc2-c2ccc(-c3cc4ccccc4c(C)n3)cc2)cc(-c2ccccc2-c2ccc(-c3nc(C)c4ccccc4n3)cc2)c1
InChIInChI=1S/C61H47N3O2/c1-39(65)34-51(66)33-32-42-14-4-7-18-54(42)48-35-49(57-21-10-8-19-55(57)43-24-28-45(29-25-43)60-38-47-15-5-6-16-52(47)40(2)62-60)37-50(36-48)58-22-11-9-20-56(58)44-26-30-46(31-27-44)61-63-41(3)53-17-12-13-23-59(53)64-61/h4-31,34-38,65H,32-33H2,1-3H3/b39-34-
InChIKeyIWBIBQWJRDUFFS-RSHGFABKSA-N
MW854.07 g/mol
LogP15.43
Rot. Bonds11

About (Z)-5-hydroxy-1-[2-[3-[2-[4-(1-methylisoquinolin-3-yl)phenyl]phenyl]-5-[2-[4-(4-methylquinazolin-2-yl)phenyl]phenyl]phenyl]phenyl]hex-4-en-3-one

(Z)-5-hydroxy-1-[2-[3-[2-[4-(1-methylisoquinolin-3-yl)phenyl]phenyl]-5-[2-[4-(4-methylquinazolin-2-yl)phenyl]phenyl]phenyl]phenyl]hex-4-en-3-one (PubChem CID 154588967) has the molecular formula C61H47N3O2 and a molecular weight of 854.07 g/mol. Its IUPAC name is (Z)-5-hydroxy-1-[2-[3-[2-[4-(1-methylisoquinolin-3-yl)phenyl]phenyl]-5-[2-[4-(4-methylquinazolin-2-yl)phenyl]phenyl]phenyl]phenyl]hex-4-en-3-one.

Molecular Properties

Compound Name(Z)-5-hydroxy-1-[2-[3-[2-[4-(1-methylisoquinolin-3-yl)phenyl]phenyl]-5-[2-[4-(4-methylquinazolin-2-yl)phenyl]phenyl]phenyl]phenyl]hex-4-en-3-one
PubChem CID154588967
Molecular FormulaC61H47N3O2
Molecular Weight854.07 g/mol
Exact Mass853.37
IUPAC Name(Z)-5-hydroxy-1-[2-[3-[2-[4-(1-methylisoquinolin-3-yl)phenyl]phenyl]-5-[2-[4-(4-methylquinazolin-2-yl)phenyl]phenyl]phenyl]phenyl]hex-4-en-3-one
SMILESC/C(O)=C/C(=O)CCc1ccccc1-c1cc(-c2ccccc2-c2ccc(-c3cc4ccccc4c(C)n3)cc2)cc(-c2ccccc2-c2ccc(-c3nc(C)c4ccccc4n3)cc2)c1
InChIInChI=1S/C61H47N3O2/c1-39(65)34-51(66)33-32-42-14-4-7-18-54(42)48-35-49(57-21-10-8-19-55(57)43-24-28-45(29-25-43)60-38-47-15-5-6-16-52(47)40(2)62-60)37-50(36-48)58-22-11-9-20-56(58)44-26-30-46(31-27-44)61-63-41(3)53-17-12-13-23-59(53)64-61/h4-31,34-38,65H,32-33H2,1-3H3/b39-34-
InChIKeyIWBIBQWJRDUFFS-RSHGFABKSA-N
XLogP15.43
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.07
LogP ≤ 515.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-5-hydroxy-1-[2-[3-[2-[4-(1-methylisoquinolin-3-yl)phenyl]phenyl]-5-[2-[4-(4-methylquinazolin-2-yl)phenyl]phenyl]phenyl]phenyl]hex-4-en-3-one with MolForge

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Related Compounds

1-[2-[3,5-bis[2-(4-phenanthridin-6-ylphenyl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one
CID 159092311
(Z)-5-hydroxy-1-[2-[3-[2-(6-phenyl-3-pyridinyl)phenyl]-5-[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]hex-4-en-3-one
CID 137456988
1-methyl-3-phenylisoquinoline
CID 10376139
1-[4-(4-chlorophenyl)-2-methyl-6-phenyl-3-pyridinyl]ethanone
CID 11450091
3-(4-bromophenyl)-1-methylisoquinoline
CID 141395561
4,6-dimethyl-2-[3-[2-(4-naphthalen-1-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]pyrimidine
CID 166057473
1-[2-[4-(2-methoxyphenyl)phenyl]quinolin-4-yl]ethanone
CID 145465068
3-[2-(4-methoxyphenyl)quinolin-4-yl]propanoic acid;hydrochloride
CID 170330696
4-phenanthren-2-yl-6-[4-[5-[4-(6-phenanthren-2-yl-2-phenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]-2-phenylpyrimidine
CID 122448075
4-methyl-2-(4-nitrophenyl)quinazoline
CID 742061
3-(2-methyl-6-phenyl-3-pyridinyl)propanoic acid
CID 82452448
4-naphthalen-1-yl-6-(4-naphthalen-1-ylphenyl)-2-(4-phenylphenyl)pyrimidine
CID 159653771

Frequently Asked Questions

What is the IUPAC name of (Z)-5-hydroxy-1-[2-[3-[2-[4-(1-methylisoquinolin-3-yl)phenyl]phenyl]-5-[2-[4-(4-methylquinazolin-2-yl)phenyl]phenyl]phenyl]phenyl]hex-4-en-3-one?
The IUPAC name of (Z)-5-hydroxy-1-[2-[3-[2-[4-(1-methylisoquinolin-3-yl)phenyl]phenyl]-5-[2-[4-(4-methylquinazolin-2-yl)phenyl]phenyl]phenyl]phenyl]hex-4-en-3-one (CID 154588967) is (Z)-5-hydroxy-1-[2-[3-[2-[4-(1-methylisoquinolin-3-yl)phenyl]phenyl]-5-[2-[4-(4-methylquinazolin-2-yl)phenyl]phenyl]phenyl]phenyl]hex-4-en-3-one.
What is the SMILES notation for (Z)-5-hydroxy-1-[2-[3-[2-[4-(1-methylisoquinolin-3-yl)phenyl]phenyl]-5-[2-[4-(4-methylquinazolin-2-yl)phenyl]phenyl]phenyl]phenyl]hex-4-en-3-one?
The canonical SMILES for (Z)-5-hydroxy-1-[2-[3-[2-[4-(1-methylisoquinolin-3-yl)phenyl]phenyl]-5-[2-[4-(4-methylquinazolin-2-yl)phenyl]phenyl]phenyl]phenyl]hex-4-en-3-one is C/C(O)=C/C(=O)CCc1ccccc1-c1cc(-c2ccccc2-c2ccc(-c3cc4ccccc4c(C)n3)cc2)cc(-c2ccccc2-c2ccc(-c3nc(C)c4ccccc4n3)cc2)c1.
What is the InChIKey of (Z)-5-hydroxy-1-[2-[3-[2-[4-(1-methylisoquinolin-3-yl)phenyl]phenyl]-5-[2-[4-(4-methylquinazolin-2-yl)phenyl]phenyl]phenyl]phenyl]hex-4-en-3-one?
The InChIKey is IWBIBQWJRDUFFS-RSHGFABKSA-N. The full InChI is InChI=1S/C61H47N3O2/c1-39(65)34-51(66)33-32-42-14-4-7-18-54(42)48-35-49(57-21-10-8-19-55(57)43-24-28-45(29-25-43)60-38-47-15-5-6-16-52(47)40(2)62-60)37-50(36-48)58-22-11-9-20-56(58)44-26-30-46(31-27-44)61-63-41(3)53-17-12-13-23-59(53)64-61/h4-31,34-38,65H,32-33H2,1-3H3/b39-34-.
What are the key properties of (Z)-5-hydroxy-1-[2-[3-[2-[4-(1-methylisoquinolin-3-yl)phenyl]phenyl]-5-[2-[4-(4-methylquinazolin-2-yl)phenyl]phenyl]phenyl]phenyl]hex-4-en-3-one?
(Z)-5-hydroxy-1-[2-[3-[2-[4-(1-methylisoquinolin-3-yl)phenyl]phenyl]-5-[2-[4-(4-methylquinazolin-2-yl)phenyl]phenyl]phenyl]phenyl]hex-4-en-3-one has a molecular weight of 854.07 g/mol, XLogP of 15.43, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-5-hydroxy-1-[2-[3-[2-[4-(1-methylisoquinolin-3-yl)phenyl]phenyl]-5-[2-[4-(4-methylquinazolin-2-yl)phenyl]phenyl]phenyl]phenyl]hex-4-en-3-one is sourced from PubChem (CID 154588967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).