(Z)-3-[2,6-bis(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]-3-phenylprop-2-enal

C26H25N3O — CID 130431757

IUPAC(Z)-3-[2,6-bis(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]-3-phenylprop-2-enal
SMILESCc1ccc(C)n1-c1cc(/C(=C\C=O)c2ccccc2)cc(-n2c(C)ccc2C)n1
InChIInChI=1S/C26H25N3O/c1-18-10-11-19(2)28(18)25-16-23(24(14-15-30)22-8-6-5-7-9-22)17-26(27-25)29-20(3)12-13-21(29)4/h5-17H,1-4H3/b24-14-
InChIKeyPAOUNKQFZJOCTC-OYKKKHCWSA-N
MW395.51 g/mol
LogP5.53
Rot. Bonds5

About (Z)-3-[2,6-bis(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]-3-phenylprop-2-enal

(Z)-3-[2,6-bis(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]-3-phenylprop-2-enal (PubChem CID 130431757) has the molecular formula C26H25N3O and a molecular weight of 395.51 g/mol. Its IUPAC name is (Z)-3-[2,6-bis(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]-3-phenylprop-2-enal.

Molecular Properties

Compound Name(Z)-3-[2,6-bis(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]-3-phenylprop-2-enal
PubChem CID130431757
Molecular FormulaC26H25N3O
Molecular Weight395.51 g/mol
Exact Mass395.20
IUPAC Name(Z)-3-[2,6-bis(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]-3-phenylprop-2-enal
SMILESCc1ccc(C)n1-c1cc(/C(=C\C=O)c2ccccc2)cc(-n2c(C)ccc2C)n1
InChIInChI=1S/C26H25N3O/c1-18-10-11-19(2)28(18)25-16-23(24(14-15-30)22-8-6-5-7-9-22)17-26(27-25)29-20(3)12-13-21(29)4/h5-17H,1-4H3/b24-14-
InChIKeyPAOUNKQFZJOCTC-OYKKKHCWSA-N
XLogP5.53
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.51
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,6-bis(2,5-dimethylpyrrol-1-yl)-4-[(E)-1-phenyl-2-pyridin-2-ylethenyl]pyridine
CID 130431796
(Z)-3-(4-methoxyphenyl)-3-phenylprop-2-enal
CID 14547230
(E)-3-(4-methoxy-3-methylphenyl)-3-phenylprop-2-enal
CID 102076702
[2-[2,6-bis(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]-2-phenylethyl]carbamic acid
CID 130431764
3-(2-chlorophenyl)-3-phenylprop-2-enal
CID 71369713
[(3E)-1,6,6-triphenylhexa-1,3,5-trienyl]benzene
CID 15791647
(5-benzoyl-2,6-dimethyl-3-pyridinyl)-phenylmethanone
CID 827958
4-[1-(4-aminophenyl)-4,4-diphenylbuta-1,3-dienyl]aniline
CID 22124141
4-methyl-3-phenylpent-2-enal
CID 86256900
(E)-1-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-3-(2-hydroxyphenyl)prop-2-en-1-one
CID 59463399
(Z)-3-[4-(bromomethyl)-2-methoxyphenyl]-3-phenylprop-2-enal
CID 143730937
[(1E)-1-iodo-4,4-diphenylbuta-1,3-dienyl]-trimethylsilane
CID 10250621

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[2,6-bis(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]-3-phenylprop-2-enal?
The IUPAC name of (Z)-3-[2,6-bis(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]-3-phenylprop-2-enal (CID 130431757) is (Z)-3-[2,6-bis(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]-3-phenylprop-2-enal.
What is the SMILES notation for (Z)-3-[2,6-bis(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]-3-phenylprop-2-enal?
The canonical SMILES for (Z)-3-[2,6-bis(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]-3-phenylprop-2-enal is Cc1ccc(C)n1-c1cc(/C(=C\C=O)c2ccccc2)cc(-n2c(C)ccc2C)n1.
What is the InChIKey of (Z)-3-[2,6-bis(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]-3-phenylprop-2-enal?
The InChIKey is PAOUNKQFZJOCTC-OYKKKHCWSA-N. The full InChI is InChI=1S/C26H25N3O/c1-18-10-11-19(2)28(18)25-16-23(24(14-15-30)22-8-6-5-7-9-22)17-26(27-25)29-20(3)12-13-21(29)4/h5-17H,1-4H3/b24-14-.
What are the key properties of (Z)-3-[2,6-bis(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]-3-phenylprop-2-enal?
(Z)-3-[2,6-bis(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]-3-phenylprop-2-enal has a molecular weight of 395.51 g/mol, XLogP of 5.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[2,6-bis(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]-3-phenylprop-2-enal is sourced from PubChem (CID 130431757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).