(4R)-4-phenyl-4-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]butanal

C53H43N5O — CID 130451140

IUPAC(4R)-4-phenyl-4-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]butanal
SMILESO=CCC[C@H](c1ccccc1)c1cc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc2c1nnn2C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C53H43N5O/c59-38-22-37-47(40-23-8-1-9-24-40)48-39-49(55-52(41-25-10-2-11-26-41,42-27-12-3-13-28-42)43-29-14-4-15-30-43)54-51-50(48)56-57-58(51)53(44-31-16-5-17-32-44,45-33-18-6-19-34-45)46-35-20-7-21-36-46/h1-21,23-36,38-39,47H,22,37H2,(H,54,55)/t47-/m1/s1
InChIKeyJLGWQXBYGJURHX-QZNUWAOFSA-N
MW765.96 g/mol
LogP11.18
Rot. Bonds14

About (4R)-4-phenyl-4-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]butanal

(4R)-4-phenyl-4-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]butanal (PubChem CID 130451140) has the molecular formula C53H43N5O and a molecular weight of 765.96 g/mol. Its IUPAC name is (4R)-4-phenyl-4-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]butanal.

Molecular Properties

Compound Name(4R)-4-phenyl-4-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]butanal
PubChem CID130451140
Molecular FormulaC53H43N5O
Molecular Weight765.96 g/mol
Exact Mass765.35
IUPAC Name(4R)-4-phenyl-4-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]butanal
SMILESO=CCC[C@H](c1ccccc1)c1cc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc2c1nnn2C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C53H43N5O/c59-38-22-37-47(40-23-8-1-9-24-40)48-39-49(55-52(41-25-10-2-11-26-41,42-27-12-3-13-28-42)43-29-14-4-15-30-43)54-51-50(48)56-57-58(51)53(44-31-16-5-17-32-44,45-33-18-6-19-34-45)46-35-20-7-21-36-46/h1-21,23-36,38-39,47H,22,37H2,(H,54,55)/t47-/m1/s1
InChIKeyJLGWQXBYGJURHX-QZNUWAOFSA-N
XLogP11.18
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.96
LogP ≤ 511.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (4R)-4-phenyl-4-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]butanal?
The IUPAC name of (4R)-4-phenyl-4-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]butanal (CID 130451140) is (4R)-4-phenyl-4-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]butanal.
What is the SMILES notation for (4R)-4-phenyl-4-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]butanal?
The canonical SMILES for (4R)-4-phenyl-4-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]butanal is O=CCC[C@H](c1ccccc1)c1cc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc2c1nnn2C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (4R)-4-phenyl-4-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]butanal?
The InChIKey is JLGWQXBYGJURHX-QZNUWAOFSA-N. The full InChI is InChI=1S/C53H43N5O/c59-38-22-37-47(40-23-8-1-9-24-40)48-39-49(55-52(41-25-10-2-11-26-41,42-27-12-3-13-28-42)43-29-14-4-15-30-43)54-51-50(48)56-57-58(51)53(44-31-16-5-17-32-44,45-33-18-6-19-34-45)46-35-20-7-21-36-46/h1-21,23-36,38-39,47H,22,37H2,(H,54,55)/t47-/m1/s1.
What are the key properties of (4R)-4-phenyl-4-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]butanal?
(4R)-4-phenyl-4-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]butanal has a molecular weight of 765.96 g/mol, XLogP of 11.18, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-phenyl-4-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]butanal is sourced from PubChem (CID 130451140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).