3-[(E)-1-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]-3-oxoprop-1-enyl]benzonitrile

C53H41N5O — CID 130450640

IUPAC3-[(E)-1-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]-3-oxoprop-1-enyl]benzonitrile
SMILESN#Cc1cccc(/C(=C\C=O)c2cc(NC(c3ccccc3)(c3ccccc3)c3ccccc3)nc(NC(c3ccccc3)(c3ccccc3)c3ccccc3)c2N)c1
InChIInChI=1S/C53H41N5O/c54-38-39-20-19-21-40(36-39)47(34-35-59)48-37-49(57-52(41-22-7-1-8-23-41,42-24-9-2-10-25-42)43-26-11-3-12-27-43)56-51(50(48)55)58-53(44-28-13-4-14-29-44,45-30-15-5-16-31-45)46-32-17-6-18-33-46/h1-37H,55H2,(H2,56,57,58)/b47-34+
InChIKeyOCGXIEAOKKBUAZ-BKFSTLNTSA-N
MW763.95 g/mol
LogP10.97
Rot. Bonds13

About 3-[(E)-1-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]-3-oxoprop-1-enyl]benzonitrile

3-[(E)-1-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]-3-oxoprop-1-enyl]benzonitrile (PubChem CID 130450640) has the molecular formula C53H41N5O and a molecular weight of 763.95 g/mol. Its IUPAC name is 3-[(E)-1-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]-3-oxoprop-1-enyl]benzonitrile.

Molecular Properties

Compound Name3-[(E)-1-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]-3-oxoprop-1-enyl]benzonitrile
PubChem CID130450640
Molecular FormulaC53H41N5O
Molecular Weight763.95 g/mol
Exact Mass763.33
IUPAC Name3-[(E)-1-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]-3-oxoprop-1-enyl]benzonitrile
SMILESN#Cc1cccc(/C(=C\C=O)c2cc(NC(c3ccccc3)(c3ccccc3)c3ccccc3)nc(NC(c3ccccc3)(c3ccccc3)c3ccccc3)c2N)c1
InChIInChI=1S/C53H41N5O/c54-38-39-20-19-21-40(36-39)47(34-35-59)48-37-49(57-52(41-22-7-1-8-23-41,42-24-9-2-10-25-42)43-26-11-3-12-27-43)56-51(50(48)55)58-53(44-28-13-4-14-29-44,45-30-15-5-16-31-45)46-32-17-6-18-33-46/h1-37H,55H2,(H2,56,57,58)/b47-34+
InChIKeyOCGXIEAOKKBUAZ-BKFSTLNTSA-N
XLogP10.97
TPSA103.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.95
LogP ≤ 510.97
H-Bond Donors ≤ 53
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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Related Compounds

5-Amino-4-methyl-2,6-bis(4-octylanilino)pyridine-3-carbonitrile
CID 66792485
4-benzyl-2-N,6-N-ditritylpyridine-2,3,6-triamine
CID 126677718
3-[3-Amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]prop-2-yn-1-ol
CID 130435797
3-[3-Amino-2,6-bis(tritylamino)-4-pyridinyl]prop-2-yn-1-ol
CID 130450634
3-[(E)-3-oxo-1-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]prop-1-enyl]benzonitrile
CID 130450639
3-[(E)-1-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]-3-[(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]prop-1-enyl]benzonitrile
CID 130450933
methyl (E)-3-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]prop-2-enoate
CID 130450942
3-[3-Amino-2,6-bis(tritylamino)-4-pyridinyl]-3-phenylpropan-1-ol
CID 130451136
(E)-3-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]but-2-en-1-ol
CID 130451174
3-[(E)-1-[3-amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]-3-hydroxyprop-1-enyl]benzonitrile
CID 130451177
3-Amino-5,6-bis(2-phenylanilino)pyridine-2-carbonitrile;bis(prop-1-ene)
CID 145186268
3-[3-Oxo-1-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]prop-1-enyl]benzonitrile
CID 155099292

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-1-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]-3-oxoprop-1-enyl]benzonitrile?
The IUPAC name of 3-[(E)-1-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]-3-oxoprop-1-enyl]benzonitrile (CID 130450640) is 3-[(E)-1-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]-3-oxoprop-1-enyl]benzonitrile.
What is the SMILES notation for 3-[(E)-1-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]-3-oxoprop-1-enyl]benzonitrile?
The canonical SMILES for 3-[(E)-1-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]-3-oxoprop-1-enyl]benzonitrile is N#Cc1cccc(/C(=C\C=O)c2cc(NC(c3ccccc3)(c3ccccc3)c3ccccc3)nc(NC(c3ccccc3)(c3ccccc3)c3ccccc3)c2N)c1.
What is the InChIKey of 3-[(E)-1-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]-3-oxoprop-1-enyl]benzonitrile?
The InChIKey is OCGXIEAOKKBUAZ-BKFSTLNTSA-N. The full InChI is InChI=1S/C53H41N5O/c54-38-39-20-19-21-40(36-39)47(34-35-59)48-37-49(57-52(41-22-7-1-8-23-41,42-24-9-2-10-25-42)43-26-11-3-12-27-43)56-51(50(48)55)58-53(44-28-13-4-14-29-44,45-30-15-5-16-31-45)46-32-17-6-18-33-46/h1-37H,55H2,(H2,56,57,58)/b47-34+.
What are the key properties of 3-[(E)-1-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]-3-oxoprop-1-enyl]benzonitrile?
3-[(E)-1-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]-3-oxoprop-1-enyl]benzonitrile has a molecular weight of 763.95 g/mol, XLogP of 10.97, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-1-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]-3-oxoprop-1-enyl]benzonitrile is sourced from PubChem (CID 130450640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).