4-[4-[6-[2-(4-methylphenyl)-4-phenyl-1H-imidazol-5-yl]-9-oxofluoren-3-yl]-5-phenyl-1H-imidazol-2-yl]benzaldehyde

C45H30N4O2 — CID 136507140

IUPAC4-[4-[6-[2-(4-methylphenyl)-4-phenyl-1H-imidazol-5-yl]-9-oxofluoren-3-yl]-5-phenyl-1H-imidazol-2-yl]benzaldehyde
SMILESCc1ccc(-c2nc(-c3ccccc3)c(-c3ccc4c(c3)-c3cc(-c5nc(-c6ccc(C=O)cc6)[nH]c5-c5ccccc5)ccc3C4=O)[nH]2)cc1
InChIInChI=1S/C45H30N4O2/c1-27-12-16-31(17-13-27)44-46-39(29-8-4-2-5-9-29)41(48-44)33-20-22-35-37(24-33)38-25-34(21-23-36(38)43(35)51)42-40(30-10-6-3-7-11-30)47-45(49-42)32-18-14-28(26-50)15-19-32/h2-26H,1H3,(H,46,48)(H,47,49)
InChIKeyVZBNDYDBFMQOMJ-UHFFFAOYSA-N
MW658.76 g/mol
LogP10.47
Rot. Bonds7

About 4-[4-[6-[2-(4-methylphenyl)-4-phenyl-1H-imidazol-5-yl]-9-oxofluoren-3-yl]-5-phenyl-1H-imidazol-2-yl]benzaldehyde

4-[4-[6-[2-(4-methylphenyl)-4-phenyl-1H-imidazol-5-yl]-9-oxofluoren-3-yl]-5-phenyl-1H-imidazol-2-yl]benzaldehyde (PubChem CID 136507140) has the molecular formula C45H30N4O2 and a molecular weight of 658.76 g/mol. Its IUPAC name is 4-[4-[6-[2-(4-methylphenyl)-4-phenyl-1H-imidazol-5-yl]-9-oxofluoren-3-yl]-5-phenyl-1H-imidazol-2-yl]benzaldehyde.

Molecular Properties

Compound Name4-[4-[6-[2-(4-methylphenyl)-4-phenyl-1H-imidazol-5-yl]-9-oxofluoren-3-yl]-5-phenyl-1H-imidazol-2-yl]benzaldehyde
PubChem CID136507140
Molecular FormulaC45H30N4O2
Molecular Weight658.76 g/mol
Exact Mass658.24
IUPAC Name4-[4-[6-[2-(4-methylphenyl)-4-phenyl-1H-imidazol-5-yl]-9-oxofluoren-3-yl]-5-phenyl-1H-imidazol-2-yl]benzaldehyde
SMILESCc1ccc(-c2nc(-c3ccccc3)c(-c3ccc4c(c3)-c3cc(-c5nc(-c6ccc(C=O)cc6)[nH]c5-c5ccccc5)ccc3C4=O)[nH]2)cc1
InChIInChI=1S/C45H30N4O2/c1-27-12-16-31(17-13-27)44-46-39(29-8-4-2-5-9-29)41(48-44)33-20-22-35-37(24-33)38-25-34(21-23-36(38)43(35)51)42-40(30-10-6-3-7-11-30)47-45(49-42)32-18-14-28(26-50)15-19-32/h2-26H,1H3,(H,46,48)(H,47,49)
InChIKeyVZBNDYDBFMQOMJ-UHFFFAOYSA-N
XLogP10.47
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.76
LogP ≤ 510.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_A(19)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-[2-(4-methylphenyl)-4-phenyl-1H-imidazol-5-yl]-9-oxofluoren-3-yl]-5-phenyl-1H-imidazol-2-yl]benzaldehyde?
The IUPAC name of 4-[4-[6-[2-(4-methylphenyl)-4-phenyl-1H-imidazol-5-yl]-9-oxofluoren-3-yl]-5-phenyl-1H-imidazol-2-yl]benzaldehyde (CID 136507140) is 4-[4-[6-[2-(4-methylphenyl)-4-phenyl-1H-imidazol-5-yl]-9-oxofluoren-3-yl]-5-phenyl-1H-imidazol-2-yl]benzaldehyde.
What is the SMILES notation for 4-[4-[6-[2-(4-methylphenyl)-4-phenyl-1H-imidazol-5-yl]-9-oxofluoren-3-yl]-5-phenyl-1H-imidazol-2-yl]benzaldehyde?
The canonical SMILES for 4-[4-[6-[2-(4-methylphenyl)-4-phenyl-1H-imidazol-5-yl]-9-oxofluoren-3-yl]-5-phenyl-1H-imidazol-2-yl]benzaldehyde is Cc1ccc(-c2nc(-c3ccccc3)c(-c3ccc4c(c3)-c3cc(-c5nc(-c6ccc(C=O)cc6)[nH]c5-c5ccccc5)ccc3C4=O)[nH]2)cc1.
What is the InChIKey of 4-[4-[6-[2-(4-methylphenyl)-4-phenyl-1H-imidazol-5-yl]-9-oxofluoren-3-yl]-5-phenyl-1H-imidazol-2-yl]benzaldehyde?
The InChIKey is VZBNDYDBFMQOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H30N4O2/c1-27-12-16-31(17-13-27)44-46-39(29-8-4-2-5-9-29)41(48-44)33-20-22-35-37(24-33)38-25-34(21-23-36(38)43(35)51)42-40(30-10-6-3-7-11-30)47-45(49-42)32-18-14-28(26-50)15-19-32/h2-26H,1H3,(H,46,48)(H,47,49).
What are the key properties of 4-[4-[6-[2-(4-methylphenyl)-4-phenyl-1H-imidazol-5-yl]-9-oxofluoren-3-yl]-5-phenyl-1H-imidazol-2-yl]benzaldehyde?
4-[4-[6-[2-(4-methylphenyl)-4-phenyl-1H-imidazol-5-yl]-9-oxofluoren-3-yl]-5-phenyl-1H-imidazol-2-yl]benzaldehyde has a molecular weight of 658.76 g/mol, XLogP of 10.47, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-[2-(4-methylphenyl)-4-phenyl-1H-imidazol-5-yl]-9-oxofluoren-3-yl]-5-phenyl-1H-imidazol-2-yl]benzaldehyde is sourced from PubChem (CID 136507140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).