3,3-bis(4-fluorophenyl)-2-(2-trityltetrazol-5-yl)prop-2-enal

C35H24F2N4O — CID 14723828

IUPAC3,3-bis(4-fluorophenyl)-2-(2-trityltetrazol-5-yl)prop-2-enal
SMILESO=CC(=C(c1ccc(F)cc1)c1ccc(F)cc1)c1nnn(C(c2ccccc2)(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C35H24F2N4O/c36-30-20-16-25(17-21-30)33(26-18-22-31(37)23-19-26)32(24-42)34-38-40-41(39-34)35(27-10-4-1-5-11-27,28-12-6-2-7-13-28)29-14-8-3-9-15-29/h1-24H
InChIKeyIRWJDRVCBBUIAA-UHFFFAOYSA-N
MW554.60 g/mol
LogP6.95
Rot. Bonds8

About 3,3-bis(4-fluorophenyl)-2-(2-trityltetrazol-5-yl)prop-2-enal

3,3-bis(4-fluorophenyl)-2-(2-trityltetrazol-5-yl)prop-2-enal (PubChem CID 14723828) has the molecular formula C35H24F2N4O and a molecular weight of 554.60 g/mol. Its IUPAC name is 3,3-bis(4-fluorophenyl)-2-(2-trityltetrazol-5-yl)prop-2-enal.

Molecular Properties

Compound Name3,3-bis(4-fluorophenyl)-2-(2-trityltetrazol-5-yl)prop-2-enal
PubChem CID14723828
Molecular FormulaC35H24F2N4O
Molecular Weight554.60 g/mol
Exact Mass554.19
IUPAC Name3,3-bis(4-fluorophenyl)-2-(2-trityltetrazol-5-yl)prop-2-enal
SMILESO=CC(=C(c1ccc(F)cc1)c1ccc(F)cc1)c1nnn(C(c2ccccc2)(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C35H24F2N4O/c36-30-20-16-25(17-21-30)33(26-18-22-31(37)23-19-26)32(24-42)34-38-40-41(39-34)35(27-10-4-1-5-11-27,28-12-6-2-7-13-28)29-14-8-3-9-15-29/h1-24H
InChIKeyIRWJDRVCBBUIAA-UHFFFAOYSA-N
XLogP6.95
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.60
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-bis(4-fluorophenyl)-2-(2-trityltetrazol-5-yl)prop-2-enal?
The IUPAC name of 3,3-bis(4-fluorophenyl)-2-(2-trityltetrazol-5-yl)prop-2-enal (CID 14723828) is 3,3-bis(4-fluorophenyl)-2-(2-trityltetrazol-5-yl)prop-2-enal.
What is the SMILES notation for 3,3-bis(4-fluorophenyl)-2-(2-trityltetrazol-5-yl)prop-2-enal?
The canonical SMILES for 3,3-bis(4-fluorophenyl)-2-(2-trityltetrazol-5-yl)prop-2-enal is O=CC(=C(c1ccc(F)cc1)c1ccc(F)cc1)c1nnn(C(c2ccccc2)(c2ccccc2)c2ccccc2)n1.
What is the InChIKey of 3,3-bis(4-fluorophenyl)-2-(2-trityltetrazol-5-yl)prop-2-enal?
The InChIKey is IRWJDRVCBBUIAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H24F2N4O/c36-30-20-16-25(17-21-30)33(26-18-22-31(37)23-19-26)32(24-42)34-38-40-41(39-34)35(27-10-4-1-5-11-27,28-12-6-2-7-13-28)29-14-8-3-9-15-29/h1-24H.
What are the key properties of 3,3-bis(4-fluorophenyl)-2-(2-trityltetrazol-5-yl)prop-2-enal?
3,3-bis(4-fluorophenyl)-2-(2-trityltetrazol-5-yl)prop-2-enal has a molecular weight of 554.60 g/mol, XLogP of 6.95, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(4-fluorophenyl)-2-(2-trityltetrazol-5-yl)prop-2-enal is sourced from PubChem (CID 14723828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).