(E)-3-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]but-2-en-1-ol

C47H42N4O — CID 130451174

IUPAC(E)-3-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]but-2-en-1-ol
SMILESC/C(=C\CO)c1cc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)c1N
InChIInChI=1S/C47H42N4O/c1-35(32-33-52)42-34-43(50-46(36-20-8-2-9-21-36,37-22-10-3-11-23-37)38-24-12-4-13-25-38)49-45(44(42)48)51-47(39-26-14-5-15-27-39,40-28-16-6-17-29-40)41-30-18-7-19-31-41/h2-32,34,52H,33,48H2,1H3,(H2,49,50,51)/b35-32+
InChIKeyFKERDHFNKDFBAN-LVYIWIAJSA-N
MW678.88 g/mol
LogP9.87
Rot. Bonds12

About (E)-3-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]but-2-en-1-ol

(E)-3-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]but-2-en-1-ol (PubChem CID 130451174) has the molecular formula C47H42N4O and a molecular weight of 678.88 g/mol. Its IUPAC name is (E)-3-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]but-2-en-1-ol.

Molecular Properties

Compound Name(E)-3-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]but-2-en-1-ol
PubChem CID130451174
Molecular FormulaC47H42N4O
Molecular Weight678.88 g/mol
Exact Mass678.34
IUPAC Name(E)-3-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]but-2-en-1-ol
SMILESC/C(=C\CO)c1cc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)c1N
InChIInChI=1S/C47H42N4O/c1-35(32-33-52)42-34-43(50-46(36-20-8-2-9-21-36,37-22-10-3-11-23-37)38-24-12-4-13-25-38)49-45(44(42)48)51-47(39-26-14-5-15-27-39,40-28-16-6-17-29-40)41-30-18-7-19-31-41/h2-32,34,52H,33,48H2,1H3,(H2,49,50,51)/b35-32+
InChIKeyFKERDHFNKDFBAN-LVYIWIAJSA-N
XLogP9.87
TPSA83.20 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.88
LogP ≤ 59.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-3-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]but-2-en-1-ol with MolForge

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

Launch Full Analysis

Related Compounds

N,N',5,6-tetraphenylpyrazine-2,3-diamine
CID 67509217
Tris(dimethylazanide);titanium(4+);trityl-[6-(tritylamino)-2-pyridinyl]azanide
CID 164683197
2-N,6-N-ditritylpyridine-2,6-diamine
CID 164683198
2-N,6-N-bis(2,6-dimethylphenyl)-4-methyl-3-[[3-(1-phenylpropyl)phenyl]diazenyl]pyridine-2,6-diamine
CID 58704539
[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
4-bromo-2-N,6-N-ditritylpyridine-2,3,6-triamine
CID 126679420
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
(Z)-3-phenyl-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]prop-2-en-1-ol
CID 130450609

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]but-2-en-1-ol?
The IUPAC name of (E)-3-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]but-2-en-1-ol (CID 130451174) is (E)-3-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]but-2-en-1-ol.
What is the SMILES notation for (E)-3-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]but-2-en-1-ol?
The canonical SMILES for (E)-3-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]but-2-en-1-ol is C/C(=C\CO)c1cc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)c1N.
What is the InChIKey of (E)-3-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]but-2-en-1-ol?
The InChIKey is FKERDHFNKDFBAN-LVYIWIAJSA-N. The full InChI is InChI=1S/C47H42N4O/c1-35(32-33-52)42-34-43(50-46(36-20-8-2-9-21-36,37-22-10-3-11-23-37)38-24-12-4-13-25-38)49-45(44(42)48)51-47(39-26-14-5-15-27-39,40-28-16-6-17-29-40)41-30-18-7-19-31-41/h2-32,34,52H,33,48H2,1H3,(H2,49,50,51)/b35-32+.
What are the key properties of (E)-3-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]but-2-en-1-ol?
(E)-3-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]but-2-en-1-ol has a molecular weight of 678.88 g/mol, XLogP of 9.87, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]but-2-en-1-ol is sourced from PubChem (CID 130451174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).