(2Z)-2-[(4-iodophenyl)-(3,4,5-trimethyl-1H-pyrrol-2-yl)methylidene]-3,4,5-trimethylpyrrole

C21H23IN2 — CID 177485940

IUPAC(2Z)-2-[(4-iodophenyl)-(3,4,5-trimethyl-1H-pyrrol-2-yl)methylidene]-3,4,5-trimethylpyrrole
SMILESCC1=N/C(=C(/c2ccc(I)cc2)c2[nH]c(C)c(C)c2C)C(C)=C1C
InChIInChI=1S/C21H23IN2/c1-11-13(3)20(23-15(11)5)19(17-7-9-18(22)10-8-17)21-14(4)12(2)16(6)24-21/h7-10,23H,1-6H3/b21-19-
InChIKeySRQKDZVOOKQDMI-VZCXRCSSSA-N
MW430.33 g/mol
LogP6.11
Rot. Bonds2

About (2Z)-2-[(4-iodophenyl)-(3,4,5-trimethyl-1H-pyrrol-2-yl)methylidene]-3,4,5-trimethylpyrrole

(2Z)-2-[(4-iodophenyl)-(3,4,5-trimethyl-1H-pyrrol-2-yl)methylidene]-3,4,5-trimethylpyrrole (PubChem CID 177485940) has the molecular formula C21H23IN2 and a molecular weight of 430.33 g/mol. Its IUPAC name is (2Z)-2-[(4-iodophenyl)-(3,4,5-trimethyl-1H-pyrrol-2-yl)methylidene]-3,4,5-trimethylpyrrole.

Molecular Properties

Compound Name(2Z)-2-[(4-iodophenyl)-(3,4,5-trimethyl-1H-pyrrol-2-yl)methylidene]-3,4,5-trimethylpyrrole
PubChem CID177485940
Molecular FormulaC21H23IN2
Molecular Weight430.33 g/mol
Exact Mass430.09
IUPAC Name(2Z)-2-[(4-iodophenyl)-(3,4,5-trimethyl-1H-pyrrol-2-yl)methylidene]-3,4,5-trimethylpyrrole
SMILESCC1=N/C(=C(/c2ccc(I)cc2)c2[nH]c(C)c(C)c2C)C(C)=C1C
InChIInChI=1S/C21H23IN2/c1-11-13(3)20(23-15(11)5)19(17-7-9-18(22)10-8-17)21-14(4)12(2)16(6)24-21/h7-10,23H,1-6H3/b21-19-
InChIKeySRQKDZVOOKQDMI-VZCXRCSSSA-N
XLogP6.11
TPSA28.15 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.33
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(4-iodophenyl)-(3,4,5-trimethyl-1H-pyrrol-2-yl)methylidene]-3,4,5-trimethylpyrrole?
The IUPAC name of (2Z)-2-[(4-iodophenyl)-(3,4,5-trimethyl-1H-pyrrol-2-yl)methylidene]-3,4,5-trimethylpyrrole (CID 177485940) is (2Z)-2-[(4-iodophenyl)-(3,4,5-trimethyl-1H-pyrrol-2-yl)methylidene]-3,4,5-trimethylpyrrole.
What is the SMILES notation for (2Z)-2-[(4-iodophenyl)-(3,4,5-trimethyl-1H-pyrrol-2-yl)methylidene]-3,4,5-trimethylpyrrole?
The canonical SMILES for (2Z)-2-[(4-iodophenyl)-(3,4,5-trimethyl-1H-pyrrol-2-yl)methylidene]-3,4,5-trimethylpyrrole is CC1=N/C(=C(/c2ccc(I)cc2)c2[nH]c(C)c(C)c2C)C(C)=C1C.
What is the InChIKey of (2Z)-2-[(4-iodophenyl)-(3,4,5-trimethyl-1H-pyrrol-2-yl)methylidene]-3,4,5-trimethylpyrrole?
The InChIKey is SRQKDZVOOKQDMI-VZCXRCSSSA-N. The full InChI is InChI=1S/C21H23IN2/c1-11-13(3)20(23-15(11)5)19(17-7-9-18(22)10-8-17)21-14(4)12(2)16(6)24-21/h7-10,23H,1-6H3/b21-19-.
What are the key properties of (2Z)-2-[(4-iodophenyl)-(3,4,5-trimethyl-1H-pyrrol-2-yl)methylidene]-3,4,5-trimethylpyrrole?
(2Z)-2-[(4-iodophenyl)-(3,4,5-trimethyl-1H-pyrrol-2-yl)methylidene]-3,4,5-trimethylpyrrole has a molecular weight of 430.33 g/mol, XLogP of 6.11, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(4-iodophenyl)-(3,4,5-trimethyl-1H-pyrrol-2-yl)methylidene]-3,4,5-trimethylpyrrole is sourced from PubChem (CID 177485940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).