4-(3-tritylbenzimidazol-5-yl)naphthalene-1-carbaldehyde

C37H26N2O — CID 87471249

IUPAC4-(3-tritylbenzimidazol-5-yl)naphthalene-1-carbaldehyde
SMILESO=Cc1ccc(-c2ccc3ncn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3c2)c2ccccc12
InChIInChI=1S/C37H26N2O/c40-25-28-20-22-33(34-19-11-10-18-32(28)34)27-21-23-35-36(24-27)39(26-38-35)37(29-12-4-1-5-13-29,30-14-6-2-7-15-30)31-16-8-3-9-17-31/h1-26H
InChIKeyUMHZDQFANZQMLM-UHFFFAOYSA-N
MW514.63 g/mol
LogP8.51
Rot. Bonds6

About 4-(3-tritylbenzimidazol-5-yl)naphthalene-1-carbaldehyde

4-(3-tritylbenzimidazol-5-yl)naphthalene-1-carbaldehyde (PubChem CID 87471249) has the molecular formula C37H26N2O and a molecular weight of 514.63 g/mol. Its IUPAC name is 4-(3-tritylbenzimidazol-5-yl)naphthalene-1-carbaldehyde.

Molecular Properties

Compound Name4-(3-tritylbenzimidazol-5-yl)naphthalene-1-carbaldehyde
PubChem CID87471249
Molecular FormulaC37H26N2O
Molecular Weight514.63 g/mol
Exact Mass514.20
IUPAC Name4-(3-tritylbenzimidazol-5-yl)naphthalene-1-carbaldehyde
SMILESO=Cc1ccc(-c2ccc3ncn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3c2)c2ccccc12
InChIInChI=1S/C37H26N2O/c40-25-28-20-22-33(34-19-11-10-18-32(28)34)27-21-23-35-36(24-27)39(26-38-35)37(29-12-4-1-5-13-29,30-14-6-2-7-15-30)31-16-8-3-9-17-31/h1-26H
InChIKeyUMHZDQFANZQMLM-UHFFFAOYSA-N
XLogP8.51
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.63
LogP ≤ 58.51
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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Related Compounds

4-(3-tritylbenzimidazol-5-yl)benzaldehyde
CID 87469633
2-fluoro-4-(3-tritylbenzimidazol-5-yl)benzaldehyde
CID 87471236
4-phenylnaphthalene-1-carbaldehyde
CID 15050889
5,6-dimethyl-1-tritylbenzimidazole
CID 68814064
6-[4-(1,3-dioxolan-2-yl)-2,6-difluorophenyl]-1-tritylbenzimidazole
CID 140553001
2-[[3-(4-fluorophenyl)-4-(3-tritylbenzimidazol-5-yl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane
CID 139695694
3-fluoro-4-(4-methyl-1-tritylbenzimidazol-5-yl)benzaldehyde
CID 91333960
1-(2-methylpropyl)-6-(3-tritylbenzimidazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 68850467
[6-(2,3-difluoro-4-formylphenyl)benzimidazol-1-yl]thallium
CID 143629701
[6-(4-formylnaphthalen-1-yl)-5-methylbenzimidazol-1-yl]thallium
CID 143629679
5-methyl-3-tritylimidazole-4-carbaldehyde
CID 19860553
4-[4-(trifluoromethoxy)phenyl]naphthalene-1-carbaldehyde
CID 171127397

Frequently Asked Questions

What is the IUPAC name of 4-(3-tritylbenzimidazol-5-yl)naphthalene-1-carbaldehyde?
The IUPAC name of 4-(3-tritylbenzimidazol-5-yl)naphthalene-1-carbaldehyde (CID 87471249) is 4-(3-tritylbenzimidazol-5-yl)naphthalene-1-carbaldehyde.
What is the SMILES notation for 4-(3-tritylbenzimidazol-5-yl)naphthalene-1-carbaldehyde?
The canonical SMILES for 4-(3-tritylbenzimidazol-5-yl)naphthalene-1-carbaldehyde is O=Cc1ccc(-c2ccc3ncn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3c2)c2ccccc12.
What is the InChIKey of 4-(3-tritylbenzimidazol-5-yl)naphthalene-1-carbaldehyde?
The InChIKey is UMHZDQFANZQMLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H26N2O/c40-25-28-20-22-33(34-19-11-10-18-32(28)34)27-21-23-35-36(24-27)39(26-38-35)37(29-12-4-1-5-13-29,30-14-6-2-7-15-30)31-16-8-3-9-17-31/h1-26H.
What are the key properties of 4-(3-tritylbenzimidazol-5-yl)naphthalene-1-carbaldehyde?
4-(3-tritylbenzimidazol-5-yl)naphthalene-1-carbaldehyde has a molecular weight of 514.63 g/mol, XLogP of 8.51, 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)naphthalene-1-carbaldehyde is sourced from PubChem (CID 87471249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).