(2Z)-3-methoxy-5-[5-[(4-methoxyphenyl)methyl]-1H-pyrrol-2-yl]-2-[(5-methyl-4-pentyl-1H-pyrrol-2-yl)methylidene]pyrrole;hydrochloride

C28H34ClN3O2 — CID 166635825

IUPAC(2Z)-3-methoxy-5-[5-[(4-methoxyphenyl)methyl]-1H-pyrrol-2-yl]-2-[(5-methyl-4-pentyl-1H-pyrrol-2-yl)methylidene]pyrrole;hydrochloride
SMILESCCCCCc1cc(/C=C2\N=C(c3ccc(Cc4ccc(OC)cc4)[nH]3)C=C2OC)[nH]c1C.Cl
InChIInChI=1S/C28H33N3O2.ClH/c1-5-6-7-8-21-16-23(29-19(21)2)17-27-28(33-4)18-26(31-27)25-14-11-22(30-25)15-20-9-12-24(32-3)13-10-20;/h9-14,16-18,29-30H,5-8,15H2,1-4H3;1H/b27-17-;
InChIKeyAKIHULNXLXWEIG-OWQUTOFXSA-N
MW480.05 g/mol
LogP6.78
Rot. Bonds10

About (2Z)-3-methoxy-5-[5-[(4-methoxyphenyl)methyl]-1H-pyrrol-2-yl]-2-[(5-methyl-4-pentyl-1H-pyrrol-2-yl)methylidene]pyrrole;hydrochloride

(2Z)-3-methoxy-5-[5-[(4-methoxyphenyl)methyl]-1H-pyrrol-2-yl]-2-[(5-methyl-4-pentyl-1H-pyrrol-2-yl)methylidene]pyrrole;hydrochloride (PubChem CID 166635825) has the molecular formula C28H34ClN3O2 and a molecular weight of 480.05 g/mol. Its IUPAC name is (2Z)-3-methoxy-5-[5-[(4-methoxyphenyl)methyl]-1H-pyrrol-2-yl]-2-[(5-methyl-4-pentyl-1H-pyrrol-2-yl)methylidene]pyrrole;hydrochloride.

Molecular Properties

Compound Name(2Z)-3-methoxy-5-[5-[(4-methoxyphenyl)methyl]-1H-pyrrol-2-yl]-2-[(5-methyl-4-pentyl-1H-pyrrol-2-yl)methylidene]pyrrole;hydrochloride
PubChem CID166635825
Molecular FormulaC28H34ClN3O2
Molecular Weight480.05 g/mol
Exact Mass479.23
IUPAC Name(2Z)-3-methoxy-5-[5-[(4-methoxyphenyl)methyl]-1H-pyrrol-2-yl]-2-[(5-methyl-4-pentyl-1H-pyrrol-2-yl)methylidene]pyrrole;hydrochloride
SMILESCCCCCc1cc(/C=C2\N=C(c3ccc(Cc4ccc(OC)cc4)[nH]3)C=C2OC)[nH]c1C.Cl
InChIInChI=1S/C28H33N3O2.ClH/c1-5-6-7-8-21-16-23(29-19(21)2)17-27-28(33-4)18-26(31-27)25-14-11-22(30-25)15-20-9-12-24(32-3)13-10-20;/h9-14,16-18,29-30H,5-8,15H2,1-4H3;1H/b27-17-;
InChIKeyAKIHULNXLXWEIG-OWQUTOFXSA-N
XLogP6.78
TPSA62.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.05
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5,10,15,20-Tetrakis(4-methoxyphenyl)porphyrin
CID 135404412
4-[[5-[(5Z)-4-methoxy-5-[(5-methyl-4-pentyl-1H-pyrrol-2-yl)methylidene]pyrrol-2-yl]-1H-pyrrol-2-yl]methyl]phenol
CID 25158709
5,15-Bis(4-methoxyphenyl)porphyrin
CID 135922930
5-(4-Methoxyphenyl)-15-phenylporphyrin
CID 135404821
4-[[5-[(5Z)-5-[(4-heptyl-5-methyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-yl]-1H-pyrrol-2-yl]methyl]phenol;hydrochloride
CID 166626834
4-[[5-[(5Z)-5-[(4-butyl-5-methyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-yl]-1H-pyrrol-2-yl]methyl]phenol;hydrochloride
CID 166628638
4-[[5-[(5Z)-5-[(4-hexyl-5-methyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-yl]-1H-pyrrol-2-yl]methyl]phenol;hydrochloride
CID 166629160
4-[[5-[(5Z)-4-methoxy-5-[(5-methyl-4-pentyl-1H-pyrrol-2-yl)methylidene]pyrrol-2-yl]-1H-pyrrol-2-yl]methyl]phenol;hydrochloride
CID 166635490
Bimetopyrol
CID 198088
5-(4-Methoxyphenyl)-10,15,20-triphenyl-21,23-dihydroporphyrin
CID 135507716
3-(4-methoxy-phenyl)-2-phenyl-1H-indole
CID 13896061
2,3-bis[(E)-2-(4-methoxyphenyl)ethenyl]-1H-indole
CID 122630122

Frequently Asked Questions

What is the IUPAC name of (2Z)-3-methoxy-5-[5-[(4-methoxyphenyl)methyl]-1H-pyrrol-2-yl]-2-[(5-methyl-4-pentyl-1H-pyrrol-2-yl)methylidene]pyrrole;hydrochloride?
The IUPAC name of (2Z)-3-methoxy-5-[5-[(4-methoxyphenyl)methyl]-1H-pyrrol-2-yl]-2-[(5-methyl-4-pentyl-1H-pyrrol-2-yl)methylidene]pyrrole;hydrochloride (CID 166635825) is (2Z)-3-methoxy-5-[5-[(4-methoxyphenyl)methyl]-1H-pyrrol-2-yl]-2-[(5-methyl-4-pentyl-1H-pyrrol-2-yl)methylidene]pyrrole;hydrochloride.
What is the SMILES notation for (2Z)-3-methoxy-5-[5-[(4-methoxyphenyl)methyl]-1H-pyrrol-2-yl]-2-[(5-methyl-4-pentyl-1H-pyrrol-2-yl)methylidene]pyrrole;hydrochloride?
The canonical SMILES for (2Z)-3-methoxy-5-[5-[(4-methoxyphenyl)methyl]-1H-pyrrol-2-yl]-2-[(5-methyl-4-pentyl-1H-pyrrol-2-yl)methylidene]pyrrole;hydrochloride is CCCCCc1cc(/C=C2\N=C(c3ccc(Cc4ccc(OC)cc4)[nH]3)C=C2OC)[nH]c1C.Cl.
What is the InChIKey of (2Z)-3-methoxy-5-[5-[(4-methoxyphenyl)methyl]-1H-pyrrol-2-yl]-2-[(5-methyl-4-pentyl-1H-pyrrol-2-yl)methylidene]pyrrole;hydrochloride?
The InChIKey is AKIHULNXLXWEIG-OWQUTOFXSA-N. The full InChI is InChI=1S/C28H33N3O2.ClH/c1-5-6-7-8-21-16-23(29-19(21)2)17-27-28(33-4)18-26(31-27)25-14-11-22(30-25)15-20-9-12-24(32-3)13-10-20;/h9-14,16-18,29-30H,5-8,15H2,1-4H3;1H/b27-17-;.
What are the key properties of (2Z)-3-methoxy-5-[5-[(4-methoxyphenyl)methyl]-1H-pyrrol-2-yl]-2-[(5-methyl-4-pentyl-1H-pyrrol-2-yl)methylidene]pyrrole;hydrochloride?
(2Z)-3-methoxy-5-[5-[(4-methoxyphenyl)methyl]-1H-pyrrol-2-yl]-2-[(5-methyl-4-pentyl-1H-pyrrol-2-yl)methylidene]pyrrole;hydrochloride has a molecular weight of 480.05 g/mol, XLogP of 6.78, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-methoxy-5-[5-[(4-methoxyphenyl)methyl]-1H-pyrrol-2-yl]-2-[(5-methyl-4-pentyl-1H-pyrrol-2-yl)methylidene]pyrrole;hydrochloride is sourced from PubChem (CID 166635825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).