(Z)-3-[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile

C28H24N2 — CID 21374782

IUPAC(Z)-3-[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile
SMILESCc1ccc(/C(C#N)=C/c2cc(C)n(-c3ccc(-c4ccccc4)cc3)c2C)cc1
InChIInChI=1S/C28H24N2/c1-20-9-11-25(12-10-20)27(19-29)18-26-17-21(2)30(22(26)3)28-15-13-24(14-16-28)23-7-5-4-6-8-23/h4-18H,1-3H3/b27-18+
InChIKeyAIRRDSTVTCCVKR-OVVQPSECSA-N
MW388.51 g/mol
LogP7.13
Rot. Bonds4

About (Z)-3-[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile

(Z)-3-[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile (PubChem CID 21374782) has the molecular formula C28H24N2 and a molecular weight of 388.51 g/mol. Its IUPAC name is (Z)-3-[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile
PubChem CID21374782
Molecular FormulaC28H24N2
Molecular Weight388.51 g/mol
Exact Mass388.19
IUPAC Name(Z)-3-[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile
SMILESCc1ccc(/C(C#N)=C/c2cc(C)n(-c3ccc(-c4ccccc4)cc3)c2C)cc1
InChIInChI=1S/C28H24N2/c1-20-9-11-25(12-10-20)27(19-29)18-26-17-21(2)30(22(26)3)28-15-13-24(14-16-28)23-7-5-4-6-8-23/h4-18H,1-3H3/b27-18+
InChIKeyAIRRDSTVTCCVKR-OVVQPSECSA-N
XLogP7.13
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.51
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile (CID 21374782) is (Z)-3-[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile is Cc1ccc(/C(C#N)=C/c2cc(C)n(-c3ccc(-c4ccccc4)cc3)c2C)cc1.
What is the InChIKey of (Z)-3-[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile?
The InChIKey is AIRRDSTVTCCVKR-OVVQPSECSA-N. The full InChI is InChI=1S/C28H24N2/c1-20-9-11-25(12-10-20)27(19-29)18-26-17-21(2)30(22(26)3)28-15-13-24(14-16-28)23-7-5-4-6-8-23/h4-18H,1-3H3/b27-18+.
What are the key properties of (Z)-3-[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile?
(Z)-3-[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile has a molecular weight of 388.51 g/mol, XLogP of 7.13, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile is sourced from PubChem (CID 21374782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).