(2E)-5,5-bis(4-fluorophenyl)-4-(2-trityltetrazol-5-yl)penta-2,4-dienal

C37H26F2N4O — CID 14723832

IUPAC(2E)-5,5-bis(4-fluorophenyl)-4-(2-trityltetrazol-5-yl)penta-2,4-dienal
SMILESO=C/C=C/C(=C(c1ccc(F)cc1)c1ccc(F)cc1)c1nnn(C(c2ccccc2)(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C37H26F2N4O/c38-32-22-18-27(19-23-32)35(28-20-24-33(39)25-21-28)34(17-10-26-44)36-40-42-43(41-36)37(29-11-4-1-5-12-29,30-13-6-2-7-14-30)31-15-8-3-9-16-31/h1-26H/b17-10+
InChIKeyRMRQAELGUNAGCN-LICLKQGHSA-N
MW580.64 g/mol
LogP7.51
Rot. Bonds9

About (2E)-5,5-bis(4-fluorophenyl)-4-(2-trityltetrazol-5-yl)penta-2,4-dienal

(2E)-5,5-bis(4-fluorophenyl)-4-(2-trityltetrazol-5-yl)penta-2,4-dienal (PubChem CID 14723832) has the molecular formula C37H26F2N4O and a molecular weight of 580.64 g/mol. Its IUPAC name is (2E)-5,5-bis(4-fluorophenyl)-4-(2-trityltetrazol-5-yl)penta-2,4-dienal.

Molecular Properties

Compound Name(2E)-5,5-bis(4-fluorophenyl)-4-(2-trityltetrazol-5-yl)penta-2,4-dienal
PubChem CID14723832
Molecular FormulaC37H26F2N4O
Molecular Weight580.64 g/mol
Exact Mass580.21
IUPAC Name(2E)-5,5-bis(4-fluorophenyl)-4-(2-trityltetrazol-5-yl)penta-2,4-dienal
SMILESO=C/C=C/C(=C(c1ccc(F)cc1)c1ccc(F)cc1)c1nnn(C(c2ccccc2)(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C37H26F2N4O/c38-32-22-18-27(19-23-32)35(28-20-24-33(39)25-21-28)34(17-10-26-44)36-40-42-43(41-36)37(29-11-4-1-5-12-29,30-13-6-2-7-14-30)31-15-8-3-9-16-31/h1-26H/b17-10+
InChIKeyRMRQAELGUNAGCN-LICLKQGHSA-N
XLogP7.51
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.64
LogP ≤ 57.51
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': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze (2E)-5,5-bis(4-fluorophenyl)-4-(2-trityltetrazol-5-yl)penta-2,4-dienal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2E)-5,5-bis(4-fluorophenyl)-4-(2-trityltetrazol-5-yl)penta-2,4-dienal?
The IUPAC name of (2E)-5,5-bis(4-fluorophenyl)-4-(2-trityltetrazol-5-yl)penta-2,4-dienal (CID 14723832) is (2E)-5,5-bis(4-fluorophenyl)-4-(2-trityltetrazol-5-yl)penta-2,4-dienal.
What is the SMILES notation for (2E)-5,5-bis(4-fluorophenyl)-4-(2-trityltetrazol-5-yl)penta-2,4-dienal?
The canonical SMILES for (2E)-5,5-bis(4-fluorophenyl)-4-(2-trityltetrazol-5-yl)penta-2,4-dienal is O=C/C=C/C(=C(c1ccc(F)cc1)c1ccc(F)cc1)c1nnn(C(c2ccccc2)(c2ccccc2)c2ccccc2)n1.
What is the InChIKey of (2E)-5,5-bis(4-fluorophenyl)-4-(2-trityltetrazol-5-yl)penta-2,4-dienal?
The InChIKey is RMRQAELGUNAGCN-LICLKQGHSA-N. The full InChI is InChI=1S/C37H26F2N4O/c38-32-22-18-27(19-23-32)35(28-20-24-33(39)25-21-28)34(17-10-26-44)36-40-42-43(41-36)37(29-11-4-1-5-12-29,30-13-6-2-7-14-30)31-15-8-3-9-16-31/h1-26H/b17-10+.
What are the key properties of (2E)-5,5-bis(4-fluorophenyl)-4-(2-trityltetrazol-5-yl)penta-2,4-dienal?
(2E)-5,5-bis(4-fluorophenyl)-4-(2-trityltetrazol-5-yl)penta-2,4-dienal has a molecular weight of 580.64 g/mol, XLogP of 7.51, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-5,5-bis(4-fluorophenyl)-4-(2-trityltetrazol-5-yl)penta-2,4-dienal is sourced from PubChem (CID 14723832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).