5-[5-(3-butylimidazo[4,5-f][1,10]phenanthrolin-2-yl)thiophen-2-yl]furan-2-carbaldehyde

C26H20N4O2S — CID 139199582

IUPAC5-[5-(3-butylimidazo[4,5-f][1,10]phenanthrolin-2-yl)thiophen-2-yl]furan-2-carbaldehyde
SMILESCCCCn1c(-c2ccc(-c3ccc(C=O)o3)s2)nc2c3cccnc3c3ncccc3c21
InChIInChI=1S/C26H20N4O2S/c1-2-3-14-30-25-18-7-5-13-28-23(18)22-17(6-4-12-27-22)24(25)29-26(30)21-11-10-20(33-21)19-9-8-16(15-31)32-19/h4-13,15H,2-3,14H2,1H3
InChIKeyULSBQSMXFGIMDV-UHFFFAOYSA-N
MW452.54 g/mol
LogP6.73
Rot. Bonds6

About 5-[5-(3-butylimidazo[4,5-f][1,10]phenanthrolin-2-yl)thiophen-2-yl]furan-2-carbaldehyde

5-[5-(3-butylimidazo[4,5-f][1,10]phenanthrolin-2-yl)thiophen-2-yl]furan-2-carbaldehyde (PubChem CID 139199582) has the molecular formula C26H20N4O2S and a molecular weight of 452.54 g/mol. Its IUPAC name is 5-[5-(3-butylimidazo[4,5-f][1,10]phenanthrolin-2-yl)thiophen-2-yl]furan-2-carbaldehyde.

Molecular Properties

Compound Name5-[5-(3-butylimidazo[4,5-f][1,10]phenanthrolin-2-yl)thiophen-2-yl]furan-2-carbaldehyde
PubChem CID139199582
Molecular FormulaC26H20N4O2S
Molecular Weight452.54 g/mol
Exact Mass452.13
IUPAC Name5-[5-(3-butylimidazo[4,5-f][1,10]phenanthrolin-2-yl)thiophen-2-yl]furan-2-carbaldehyde
SMILESCCCCn1c(-c2ccc(-c3ccc(C=O)o3)s2)nc2c3cccnc3c3ncccc3c21
InChIInChI=1S/C26H20N4O2S/c1-2-3-14-30-25-18-7-5-13-28-23(18)22-17(6-4-12-27-22)24(25)29-26(30)21-11-10-20(33-21)19-9-8-16(15-31)32-19/h4-13,15H,2-3,14H2,1H3
InChIKeyULSBQSMXFGIMDV-UHFFFAOYSA-N
XLogP6.73
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.54
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-[4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzofuran-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]-1H-imidazo[4,5-f][1,10]phenanthroline
CID 139244342
2-[4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzofuran-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]-1H-imidazo[4,5-f][1,10]phenanthroline-3,7,8-triium
CID 139244343
[5-(3-Methyl-3h-imidazo[4,5-f]quinolin-2-yl)-furan-2-yl](phenyl)methanone
CID 129753342
5-(3-Methyl-3h-imidazo[4,5-f]quinolin-2-yl)-furan-2-carbaldehyde
CID 129753868
2-[5-(furan-2-yl)thiophen-2-yl]-7-phenyl-1-(3-piperidin-1-ylpropyl)-5H-imidazo[4,5-g]quinoxalin-6-one
CID 70796861
7-benzyl-2-[5-(furan-2-yl)thiophen-2-yl]-1-(3-piperidin-1-ylpropyl)-5H-imidazo[4,5-g]quinoxalin-6-one
CID 144134323
2-(5-thiophen-2-ylfuran-2-yl)-1H-imidazo[4,5-f][1,10]phenanthroline
CID 101557861

Frequently Asked Questions

What is the IUPAC name of 5-[5-(3-butylimidazo[4,5-f][1,10]phenanthrolin-2-yl)thiophen-2-yl]furan-2-carbaldehyde?
The IUPAC name of 5-[5-(3-butylimidazo[4,5-f][1,10]phenanthrolin-2-yl)thiophen-2-yl]furan-2-carbaldehyde (CID 139199582) is 5-[5-(3-butylimidazo[4,5-f][1,10]phenanthrolin-2-yl)thiophen-2-yl]furan-2-carbaldehyde.
What is the SMILES notation for 5-[5-(3-butylimidazo[4,5-f][1,10]phenanthrolin-2-yl)thiophen-2-yl]furan-2-carbaldehyde?
The canonical SMILES for 5-[5-(3-butylimidazo[4,5-f][1,10]phenanthrolin-2-yl)thiophen-2-yl]furan-2-carbaldehyde is CCCCn1c(-c2ccc(-c3ccc(C=O)o3)s2)nc2c3cccnc3c3ncccc3c21.
What is the InChIKey of 5-[5-(3-butylimidazo[4,5-f][1,10]phenanthrolin-2-yl)thiophen-2-yl]furan-2-carbaldehyde?
The InChIKey is ULSBQSMXFGIMDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N4O2S/c1-2-3-14-30-25-18-7-5-13-28-23(18)22-17(6-4-12-27-22)24(25)29-26(30)21-11-10-20(33-21)19-9-8-16(15-31)32-19/h4-13,15H,2-3,14H2,1H3.
What are the key properties of 5-[5-(3-butylimidazo[4,5-f][1,10]phenanthrolin-2-yl)thiophen-2-yl]furan-2-carbaldehyde?
5-[5-(3-butylimidazo[4,5-f][1,10]phenanthrolin-2-yl)thiophen-2-yl]furan-2-carbaldehyde has a molecular weight of 452.54 g/mol, XLogP of 6.73, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(3-butylimidazo[4,5-f][1,10]phenanthrolin-2-yl)thiophen-2-yl]furan-2-carbaldehyde is sourced from PubChem (CID 139199582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).