3-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]prop-2-yn-1-ol

C46H38N4O — CID 130450634

IUPAC3-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]prop-2-yn-1-ol
SMILESNc1c(C#CCO)cc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc1NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C46H38N4O/c47-43-35(20-19-33-51)34-42(49-45(36-21-7-1-8-22-36,37-23-9-2-10-24-37)38-25-11-3-12-26-38)48-44(43)50-46(39-27-13-4-14-28-39,40-29-15-5-16-30-40)41-31-17-6-18-32-41/h1-18,21-32,34,51H,33,47H2,(H2,48,49,50)
InChIKeyOKTQEINFLBIDRP-UHFFFAOYSA-N
MW662.84 g/mol
LogP8.82
Rot. Bonds10

About 3-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]prop-2-yn-1-ol

3-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]prop-2-yn-1-ol (PubChem CID 130450634) has the molecular formula C46H38N4O and a molecular weight of 662.84 g/mol. Its IUPAC name is 3-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]prop-2-yn-1-ol
PubChem CID130450634
Molecular FormulaC46H38N4O
Molecular Weight662.84 g/mol
Exact Mass662.30
IUPAC Name3-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]prop-2-yn-1-ol
SMILESNc1c(C#CCO)cc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc1NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C46H38N4O/c47-43-35(20-19-33-51)34-42(49-45(36-21-7-1-8-22-36,37-23-9-2-10-24-37)38-25-11-3-12-26-38)48-44(43)50-46(39-27-13-4-14-28-39,40-29-15-5-16-30-40)41-31-17-6-18-32-41/h1-18,21-32,34,51H,33,47H2,(H2,48,49,50)
InChIKeyOKTQEINFLBIDRP-UHFFFAOYSA-N
XLogP8.82
TPSA83.20 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.84
LogP ≤ 58.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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-Trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]prop-2-yn-1-ol
CID 130431199
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

Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]prop-2-yn-1-ol?
The IUPAC name of 3-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]prop-2-yn-1-ol (CID 130450634) is 3-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]prop-2-yn-1-ol is Nc1c(C#CCO)cc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc1NC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]prop-2-yn-1-ol?
The InChIKey is OKTQEINFLBIDRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H38N4O/c47-43-35(20-19-33-51)34-42(49-45(36-21-7-1-8-22-36,37-23-9-2-10-24-37)38-25-11-3-12-26-38)48-44(43)50-46(39-27-13-4-14-28-39,40-29-15-5-16-30-40)41-31-17-6-18-32-41/h1-18,21-32,34,51H,33,47H2,(H2,48,49,50).
What are the key properties of 3-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]prop-2-yn-1-ol?
3-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]prop-2-yn-1-ol has a molecular weight of 662.84 g/mol, XLogP of 8.82, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]prop-2-yn-1-ol is sourced from PubChem (CID 130450634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).