4-(3-tritylbenzimidazol-5-yl)benzaldehyde

C33H24N2O — CID 87469633

IUPAC4-(3-tritylbenzimidazol-5-yl)benzaldehyde
SMILESO=Cc1ccc(-c2ccc3ncn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3c2)cc1
InChIInChI=1S/C33H24N2O/c36-23-25-16-18-26(19-17-25)27-20-21-31-32(22-27)35(24-34-31)33(28-10-4-1-5-11-28,29-12-6-2-7-13-29)30-14-8-3-9-15-30/h1-24H
InChIKeyCMUVZJLGYIHFPM-UHFFFAOYSA-N
MW464.57 g/mol
LogP7.36
Rot. Bonds6

About 4-(3-tritylbenzimidazol-5-yl)benzaldehyde

4-(3-tritylbenzimidazol-5-yl)benzaldehyde (PubChem CID 87469633) has the molecular formula C33H24N2O and a molecular weight of 464.57 g/mol. Its IUPAC name is 4-(3-tritylbenzimidazol-5-yl)benzaldehyde.

Molecular Properties

Compound Name4-(3-tritylbenzimidazol-5-yl)benzaldehyde
PubChem CID87469633
Molecular FormulaC33H24N2O
Molecular Weight464.57 g/mol
Exact Mass464.19
IUPAC Name4-(3-tritylbenzimidazol-5-yl)benzaldehyde
SMILESO=Cc1ccc(-c2ccc3ncn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3c2)cc1
InChIInChI=1S/C33H24N2O/c36-23-25-16-18-26(19-17-25)27-20-21-31-32(22-27)35(24-34-31)33(28-10-4-1-5-11-28,29-12-6-2-7-13-29)30-14-8-3-9-15-30/h1-24H
InChIKeyCMUVZJLGYIHFPM-UHFFFAOYSA-N
XLogP7.36
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.57
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-tritylbenzimidazol-5-yl)benzaldehyde?
The IUPAC name of 4-(3-tritylbenzimidazol-5-yl)benzaldehyde (CID 87469633) is 4-(3-tritylbenzimidazol-5-yl)benzaldehyde.
What is the SMILES notation for 4-(3-tritylbenzimidazol-5-yl)benzaldehyde?
The canonical SMILES for 4-(3-tritylbenzimidazol-5-yl)benzaldehyde is O=Cc1ccc(-c2ccc3ncn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3c2)cc1.
What is the InChIKey of 4-(3-tritylbenzimidazol-5-yl)benzaldehyde?
The InChIKey is CMUVZJLGYIHFPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24N2O/c36-23-25-16-18-26(19-17-25)27-20-21-31-32(22-27)35(24-34-31)33(28-10-4-1-5-11-28,29-12-6-2-7-13-29)30-14-8-3-9-15-30/h1-24H.
What are the key properties of 4-(3-tritylbenzimidazol-5-yl)benzaldehyde?
4-(3-tritylbenzimidazol-5-yl)benzaldehyde has a molecular weight of 464.57 g/mol, XLogP of 7.36, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-tritylbenzimidazol-5-yl)benzaldehyde is sourced from PubChem (CID 87469633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).