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

C52H46N4O — CID 130451136

IUPAC3-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]-3-phenylpropan-1-ol
SMILESNc1c(C(CCO)c2ccccc2)cc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc1NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C52H46N4O/c53-49-47(46(36-37-57)39-22-8-1-9-23-39)38-48(55-51(40-24-10-2-11-25-40,41-26-12-3-13-27-41)42-28-14-4-15-29-42)54-50(49)56-52(43-30-16-5-17-31-43,44-32-18-6-19-33-44)45-34-20-7-21-35-45/h1-35,38,46,57H,36-37,53H2,(H2,54,55,56)
InChIKeyXUMGPZIOUXZUQS-UHFFFAOYSA-N
MW742.97 g/mol
LogP10.99
Rot. Bonds14

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

3-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]-3-phenylpropan-1-ol (PubChem CID 130451136) has the molecular formula C52H46N4O and a molecular weight of 742.97 g/mol. Its IUPAC name is 3-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]-3-phenylpropan-1-ol.

Molecular Properties

Compound Name3-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]-3-phenylpropan-1-ol
PubChem CID130451136
Molecular FormulaC52H46N4O
Molecular Weight742.97 g/mol
Exact Mass742.37
IUPAC Name3-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]-3-phenylpropan-1-ol
SMILESNc1c(C(CCO)c2ccccc2)cc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc1NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C52H46N4O/c53-49-47(46(36-37-57)39-22-8-1-9-23-39)38-48(55-51(40-24-10-2-11-25-40,41-26-12-3-13-27-41)42-28-14-4-15-29-42)54-50(49)56-52(43-30-16-5-17-31-43,44-32-18-6-19-33-44)45-34-20-7-21-35-45/h1-35,38,46,57H,36-37,53H2,(H2,54,55,56)
InChIKeyXUMGPZIOUXZUQS-UHFFFAOYSA-N
XLogP10.99
TPSA83.20 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.97
LogP ≤ 510.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[(3-Amino-4,6-dimethyl-2-pyridinyl)amino]phenyl]propan-1-ol
CID 70010735
[3-Amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]methanol
CID 126676408
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-Phenyl-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]propan-1-ol
CID 130431777
4-Phenyl-4-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]butan-1-ol
CID 130431985
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
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
Methyl 3-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]-3-phenylpropanoate
CID 130450645
6-[amino(trityl)amino]-4-(3-cyclohexyloxy-1-phenylpropyl)-2-N-tritylpyridine-2,5-diamine
CID 130450646

Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]-3-phenylpropan-1-ol?
The IUPAC name of 3-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]-3-phenylpropan-1-ol (CID 130451136) is 3-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]-3-phenylpropan-1-ol.
What is the SMILES notation for 3-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]-3-phenylpropan-1-ol?
The canonical SMILES for 3-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]-3-phenylpropan-1-ol is Nc1c(C(CCO)c2ccccc2)cc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc1NC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]-3-phenylpropan-1-ol?
The InChIKey is XUMGPZIOUXZUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H46N4O/c53-49-47(46(36-37-57)39-22-8-1-9-23-39)38-48(55-51(40-24-10-2-11-25-40,41-26-12-3-13-27-41)42-28-14-4-15-29-42)54-50(49)56-52(43-30-16-5-17-31-43,44-32-18-6-19-33-44)45-34-20-7-21-35-45/h1-35,38,46,57H,36-37,53H2,(H2,54,55,56).
What are the key properties of 3-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]-3-phenylpropan-1-ol?
3-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]-3-phenylpropan-1-ol has a molecular weight of 742.97 g/mol, XLogP of 10.99, 14 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]-3-phenylpropan-1-ol is sourced from PubChem (CID 130451136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).