(Z)-3-phenyl-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]prop-2-enal

C52H39N5O — CID 130450612

IUPAC(Z)-3-phenyl-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]prop-2-enal
SMILESO=C/C=C(/c1ccccc1)c1cc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc2c1nnn2C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C52H39N5O/c58-37-36-46(39-22-8-1-9-23-39)47-38-48(54-51(40-24-10-2-11-25-40,41-26-12-3-13-27-41)42-28-14-4-15-29-42)53-50-49(47)55-56-57(50)52(43-30-16-5-17-31-43,44-32-18-6-19-33-44)45-34-20-7-21-35-45/h1-38H,(H,53,54)/b46-36-
InChIKeyDGNNJFLXMOIKLF-WRGIGJAVSA-N
MW749.92 g/mol
LogP10.70
Rot. Bonds12

About (Z)-3-phenyl-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]prop-2-enal

(Z)-3-phenyl-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]prop-2-enal (PubChem CID 130450612) has the molecular formula C52H39N5O and a molecular weight of 749.92 g/mol. Its IUPAC name is (Z)-3-phenyl-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]prop-2-enal.

Molecular Properties

Compound Name(Z)-3-phenyl-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]prop-2-enal
PubChem CID130450612
Molecular FormulaC52H39N5O
Molecular Weight749.92 g/mol
Exact Mass749.32
IUPAC Name(Z)-3-phenyl-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]prop-2-enal
SMILESO=C/C=C(/c1ccccc1)c1cc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc2c1nnn2C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C52H39N5O/c58-37-36-46(39-22-8-1-9-23-39)47-38-48(54-51(40-24-10-2-11-25-40,41-26-12-3-13-27-41)42-28-14-4-15-29-42)53-50-49(47)55-56-57(50)52(43-30-16-5-17-31-43,44-32-18-6-19-33-44)45-34-20-7-21-35-45/h1-38H,(H,53,54)/b46-36-
InChIKeyDGNNJFLXMOIKLF-WRGIGJAVSA-N
XLogP10.70
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.92
LogP ≤ 510.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (Z)-3-phenyl-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]prop-2-enal?
The IUPAC name of (Z)-3-phenyl-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]prop-2-enal (CID 130450612) is (Z)-3-phenyl-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]prop-2-enal.
What is the SMILES notation for (Z)-3-phenyl-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]prop-2-enal?
The canonical SMILES for (Z)-3-phenyl-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]prop-2-enal is O=C/C=C(/c1ccccc1)c1cc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc2c1nnn2C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (Z)-3-phenyl-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]prop-2-enal?
The InChIKey is DGNNJFLXMOIKLF-WRGIGJAVSA-N. The full InChI is InChI=1S/C52H39N5O/c58-37-36-46(39-22-8-1-9-23-39)47-38-48(54-51(40-24-10-2-11-25-40,41-26-12-3-13-27-41)42-28-14-4-15-29-42)53-50-49(47)55-56-57(50)52(43-30-16-5-17-31-43,44-32-18-6-19-33-44)45-34-20-7-21-35-45/h1-38H,(H,53,54)/b46-36-.
What are the key properties of (Z)-3-phenyl-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]prop-2-enal?
(Z)-3-phenyl-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]prop-2-enal has a molecular weight of 749.92 g/mol, XLogP of 10.70, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-phenyl-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]prop-2-enal is sourced from PubChem (CID 130450612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).