3-fluoro-4-(4-methyl-1-tritylbenzimidazol-5-yl)benzaldehyde

C34H25FN2O — CID 91333960

IUPAC3-fluoro-4-(4-methyl-1-tritylbenzimidazol-5-yl)benzaldehyde
SMILESCc1c(-c2ccc(C=O)cc2F)ccc2c1ncn2C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H25FN2O/c1-24-29(30-18-17-25(22-38)21-31(30)35)19-20-32-33(24)36-23-37(32)34(26-11-5-2-6-12-26,27-13-7-3-8-14-27)28-15-9-4-10-16-28/h2-23H,1H3
InChIKeyYLQIYDJDGLDSHS-UHFFFAOYSA-N
MW496.59 g/mol
LogP7.80
Rot. Bonds6

About 3-fluoro-4-(4-methyl-1-tritylbenzimidazol-5-yl)benzaldehyde

3-fluoro-4-(4-methyl-1-tritylbenzimidazol-5-yl)benzaldehyde (PubChem CID 91333960) has the molecular formula C34H25FN2O and a molecular weight of 496.59 g/mol. Its IUPAC name is 3-fluoro-4-(4-methyl-1-tritylbenzimidazol-5-yl)benzaldehyde.

Molecular Properties

Compound Name3-fluoro-4-(4-methyl-1-tritylbenzimidazol-5-yl)benzaldehyde
PubChem CID91333960
Molecular FormulaC34H25FN2O
Molecular Weight496.59 g/mol
Exact Mass496.20
IUPAC Name3-fluoro-4-(4-methyl-1-tritylbenzimidazol-5-yl)benzaldehyde
SMILESCc1c(-c2ccc(C=O)cc2F)ccc2c1ncn2C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H25FN2O/c1-24-29(30-18-17-25(22-38)21-31(30)35)19-20-32-33(24)36-23-37(32)34(26-11-5-2-6-12-26,27-13-7-3-8-14-27)28-15-9-4-10-16-28/h2-23H,1H3
InChIKeyYLQIYDJDGLDSHS-UHFFFAOYSA-N
XLogP7.80
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.59
LogP ≤ 57.80
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 3-fluoro-4-(4-methyl-1-tritylbenzimidazol-5-yl)benzaldehyde?
The IUPAC name of 3-fluoro-4-(4-methyl-1-tritylbenzimidazol-5-yl)benzaldehyde (CID 91333960) is 3-fluoro-4-(4-methyl-1-tritylbenzimidazol-5-yl)benzaldehyde.
What is the SMILES notation for 3-fluoro-4-(4-methyl-1-tritylbenzimidazol-5-yl)benzaldehyde?
The canonical SMILES for 3-fluoro-4-(4-methyl-1-tritylbenzimidazol-5-yl)benzaldehyde is Cc1c(-c2ccc(C=O)cc2F)ccc2c1ncn2C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-fluoro-4-(4-methyl-1-tritylbenzimidazol-5-yl)benzaldehyde?
The InChIKey is YLQIYDJDGLDSHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H25FN2O/c1-24-29(30-18-17-25(22-38)21-31(30)35)19-20-32-33(24)36-23-37(32)34(26-11-5-2-6-12-26,27-13-7-3-8-14-27)28-15-9-4-10-16-28/h2-23H,1H3.
What are the key properties of 3-fluoro-4-(4-methyl-1-tritylbenzimidazol-5-yl)benzaldehyde?
3-fluoro-4-(4-methyl-1-tritylbenzimidazol-5-yl)benzaldehyde has a molecular weight of 496.59 g/mol, XLogP of 7.80, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(4-methyl-1-tritylbenzimidazol-5-yl)benzaldehyde is sourced from PubChem (CID 91333960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).