3-[(E)-1-[3-amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]-3-hydroxyprop-1-enyl]benzonitrile

C53H44N6O — CID 130451177

IUPAC3-[(E)-1-[3-amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]-3-hydroxyprop-1-enyl]benzonitrile
SMILESN#Cc1cccc(/C(=C\CO)c2cc(NC(c3ccccc3)(c3ccccc3)c3ccccc3)nc(N(N)C(c3ccccc3)(c3ccccc3)c3ccccc3)c2N)c1
InChIInChI=1S/C53H44N6O/c54-38-39-20-19-21-40(36-39)47(34-35-60)48-37-49(58-52(41-22-7-1-8-23-41,42-24-9-2-10-25-42)43-26-11-3-12-27-43)57-51(50(48)55)59(56)53(44-28-13-4-14-29-44,45-30-15-5-16-31-45)46-32-17-6-18-33-46/h1-34,36-37,60H,35,55-56H2,(H,57,58)/b47-34+
InChIKeyKIFNEFBFZWKFEV-BKFSTLNTSA-N
MW780.98 g/mol
LogP10.04
Rot. Bonds13

About 3-[(E)-1-[3-amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]-3-hydroxyprop-1-enyl]benzonitrile

3-[(E)-1-[3-amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]-3-hydroxyprop-1-enyl]benzonitrile (PubChem CID 130451177) has the molecular formula C53H44N6O and a molecular weight of 780.98 g/mol. Its IUPAC name is 3-[(E)-1-[3-amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]-3-hydroxyprop-1-enyl]benzonitrile.

Molecular Properties

Compound Name3-[(E)-1-[3-amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]-3-hydroxyprop-1-enyl]benzonitrile
PubChem CID130451177
Molecular FormulaC53H44N6O
Molecular Weight780.98 g/mol
Exact Mass780.36
IUPAC Name3-[(E)-1-[3-amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]-3-hydroxyprop-1-enyl]benzonitrile
SMILESN#Cc1cccc(/C(=C\CO)c2cc(NC(c3ccccc3)(c3ccccc3)c3ccccc3)nc(N(N)C(c3ccccc3)(c3ccccc3)c3ccccc3)c2N)c1
InChIInChI=1S/C53H44N6O/c54-38-39-20-19-21-40(36-39)47(34-35-60)48-37-49(58-52(41-22-7-1-8-23-41,42-24-9-2-10-25-42)43-26-11-3-12-27-43)57-51(50(48)55)59(56)53(44-28-13-4-14-29-44,45-30-15-5-16-31-45)46-32-17-6-18-33-46/h1-34,36-37,60H,35,55-56H2,(H,57,58)/b47-34+
InChIKeyKIFNEFBFZWKFEV-BKFSTLNTSA-N
XLogP10.04
TPSA124.22 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.98
LogP ≤ 510.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

[3-Amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]methanol
CID 126676408
6-[amino(trityl)amino]-4-(bromomethyl)-2-N-tritylpyridine-2,5-diamine
CID 126676444
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
(E)-3-[3-amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]but-2-en-1-ol
CID 130435919
(Z)-3-iodo-3-[3-trityl-5-(tritylamino)-1,2-dihydrotriazolo[4,5-b]pyridin-7-yl]prop-2-en-1-ol
CID 130435922
6-[amino(trityl)amino]-4-[(Z)-3-[[4-(3-methylphenyl)-1-bicyclo[2.2.2]octanyl]amino]-1-phenylprop-1-enyl]-2-N-tritylpyridine-2,5-diamine
CID 130450617
3-[3-Amino-2,6-bis(tritylamino)-4-pyridinyl]prop-2-yn-1-ol
CID 130450634
3-[(E)-1-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]-3-oxoprop-1-enyl]benzonitrile
CID 130450640
6-[amino(trityl)amino]-4-(3-cyclohexyloxy-1-phenylpropyl)-2-N-tritylpyridine-2,5-diamine
CID 130450646
(3R)-3-[3-amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]-3-phenylpropan-1-ol
CID 130450721
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

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-1-[3-amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]-3-hydroxyprop-1-enyl]benzonitrile?
The IUPAC name of 3-[(E)-1-[3-amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]-3-hydroxyprop-1-enyl]benzonitrile (CID 130451177) is 3-[(E)-1-[3-amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]-3-hydroxyprop-1-enyl]benzonitrile.
What is the SMILES notation for 3-[(E)-1-[3-amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]-3-hydroxyprop-1-enyl]benzonitrile?
The canonical SMILES for 3-[(E)-1-[3-amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]-3-hydroxyprop-1-enyl]benzonitrile is N#Cc1cccc(/C(=C\CO)c2cc(NC(c3ccccc3)(c3ccccc3)c3ccccc3)nc(N(N)C(c3ccccc3)(c3ccccc3)c3ccccc3)c2N)c1.
What is the InChIKey of 3-[(E)-1-[3-amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]-3-hydroxyprop-1-enyl]benzonitrile?
The InChIKey is KIFNEFBFZWKFEV-BKFSTLNTSA-N. The full InChI is InChI=1S/C53H44N6O/c54-38-39-20-19-21-40(36-39)47(34-35-60)48-37-49(58-52(41-22-7-1-8-23-41,42-24-9-2-10-25-42)43-26-11-3-12-27-43)57-51(50(48)55)59(56)53(44-28-13-4-14-29-44,45-30-15-5-16-31-45)46-32-17-6-18-33-46/h1-34,36-37,60H,35,55-56H2,(H,57,58)/b47-34+.
What are the key properties of 3-[(E)-1-[3-amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]-3-hydroxyprop-1-enyl]benzonitrile?
3-[(E)-1-[3-amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]-3-hydroxyprop-1-enyl]benzonitrile has a molecular weight of 780.98 g/mol, XLogP of 10.04, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-1-[3-amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]-3-hydroxyprop-1-enyl]benzonitrile is sourced from PubChem (CID 130451177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).