7-[1-phenyl-3-(4-phenylcyclohexyl)oxypropyl]-N,3-ditrityltriazolo[4,5-b]pyridin-5-amine

C64H57N5O — CID 130431897

IUPAC7-[1-phenyl-3-(4-phenylcyclohexyl)oxypropyl]-N,3-ditrityltriazolo[4,5-b]pyridin-5-amine
SMILESc1ccc(C2CCC(OCCC(c3ccccc3)c3cc(NC(c4ccccc4)(c4ccccc4)c4ccccc4)nc4c3nnn4C(c3ccccc3)(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C64H57N5O/c1-9-25-48(26-10-1)49-41-43-57(44-42-49)70-46-45-58(50-27-11-2-12-28-50)59-47-60(66-63(51-29-13-3-14-30-51,52-31-15-4-16-32-52)53-33-17-5-18-34-53)65-62-61(59)67-68-69(62)64(54-35-19-6-20-36-54,55-37-21-7-22-38-55)56-39-23-8-24-40-56/h1-40,47,49,57-58H,41-46H2,(H,65,66)
InChIKeyBSXYGFYJRSBNTP-UHFFFAOYSA-N
MW912.19 g/mol
LogP14.34
Rot. Bonds16

About 7-[1-phenyl-3-(4-phenylcyclohexyl)oxypropyl]-N,3-ditrityltriazolo[4,5-b]pyridin-5-amine

7-[1-phenyl-3-(4-phenylcyclohexyl)oxypropyl]-N,3-ditrityltriazolo[4,5-b]pyridin-5-amine (PubChem CID 130431897) has the molecular formula C64H57N5O and a molecular weight of 912.19 g/mol. Its IUPAC name is 7-[1-phenyl-3-(4-phenylcyclohexyl)oxypropyl]-N,3-ditrityltriazolo[4,5-b]pyridin-5-amine.

Molecular Properties

Compound Name7-[1-phenyl-3-(4-phenylcyclohexyl)oxypropyl]-N,3-ditrityltriazolo[4,5-b]pyridin-5-amine
PubChem CID130431897
Molecular FormulaC64H57N5O
Molecular Weight912.19 g/mol
Exact Mass911.46
IUPAC Name7-[1-phenyl-3-(4-phenylcyclohexyl)oxypropyl]-N,3-ditrityltriazolo[4,5-b]pyridin-5-amine
SMILESc1ccc(C2CCC(OCCC(c3ccccc3)c3cc(NC(c4ccccc4)(c4ccccc4)c4ccccc4)nc4c3nnn4C(c3ccccc3)(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C64H57N5O/c1-9-25-48(26-10-1)49-41-43-57(44-42-49)70-46-45-58(50-27-11-2-12-28-50)59-47-60(66-63(51-29-13-3-14-30-51,52-31-15-4-16-32-52)53-33-17-5-18-34-53)65-62-61(59)67-68-69(62)64(54-35-19-6-20-36-54,55-37-21-7-22-38-55)56-39-23-8-24-40-56/h1-40,47,49,57-58H,41-46H2,(H,65,66)
InChIKeyBSXYGFYJRSBNTP-UHFFFAOYSA-N
XLogP14.34
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500912.19
LogP ≤ 514.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-[1-phenyl-3-(4-phenylcyclohexyl)oxypropyl]-N,3-ditrityltriazolo[4,5-b]pyridin-5-amine with MolForge

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Related Compounds

7-[(1R)-1-phenyl-3-phenylmethoxypropyl]-2H-triazolo[4,5-b]pyridin-5-amine
CID 162670874
7-[(Z)-3-bromo-1-iodoprop-1-enyl]-N,3-ditrityltriazolo[4,5-b]pyridin-5-amine
CID 138712598
3,6-Ditrityltriazolo[4,5-b]pyridin-5-amine
CID 126649422
7-bromo-N,3-ditrityltriazolo[4,5-b]pyridin-5-amine
CID 126649683
7-benzyl-N,3-ditrityltriazolo[4,5-b]pyridin-5-amine
CID 126650043
5,6-Ditrityltriazolo[4,5-b]pyridin-3-amine
CID 126650455
[3-Trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]methanol
CID 126676404
7-(bromomethyl)-N,3-ditrityltriazolo[4,5-b]pyridin-5-amine
CID 126676447
7-ethyl-N-trityl-2H-triazolo[4,5-b]pyridin-5-amine
CID 126679427
(Z)-3-iodo-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]prop-2-en-1-ol
CID 130431183
3-[3-Trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]prop-2-yn-1-ol
CID 130431199
7-[1-phenyl-3-(4-phenylcyclohexyl)oxypropyl]-2H-triazolo[4,5-b]pyridin-5-amine
CID 130431768

Frequently Asked Questions

What is the IUPAC name of 7-[1-phenyl-3-(4-phenylcyclohexyl)oxypropyl]-N,3-ditrityltriazolo[4,5-b]pyridin-5-amine?
The IUPAC name of 7-[1-phenyl-3-(4-phenylcyclohexyl)oxypropyl]-N,3-ditrityltriazolo[4,5-b]pyridin-5-amine (CID 130431897) is 7-[1-phenyl-3-(4-phenylcyclohexyl)oxypropyl]-N,3-ditrityltriazolo[4,5-b]pyridin-5-amine.
What is the SMILES notation for 7-[1-phenyl-3-(4-phenylcyclohexyl)oxypropyl]-N,3-ditrityltriazolo[4,5-b]pyridin-5-amine?
The canonical SMILES for 7-[1-phenyl-3-(4-phenylcyclohexyl)oxypropyl]-N,3-ditrityltriazolo[4,5-b]pyridin-5-amine is c1ccc(C2CCC(OCCC(c3ccccc3)c3cc(NC(c4ccccc4)(c4ccccc4)c4ccccc4)nc4c3nnn4C(c3ccccc3)(c3ccccc3)c3ccccc3)CC2)cc1.
What is the InChIKey of 7-[1-phenyl-3-(4-phenylcyclohexyl)oxypropyl]-N,3-ditrityltriazolo[4,5-b]pyridin-5-amine?
The InChIKey is BSXYGFYJRSBNTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H57N5O/c1-9-25-48(26-10-1)49-41-43-57(44-42-49)70-46-45-58(50-27-11-2-12-28-50)59-47-60(66-63(51-29-13-3-14-30-51,52-31-15-4-16-32-52)53-33-17-5-18-34-53)65-62-61(59)67-68-69(62)64(54-35-19-6-20-36-54,55-37-21-7-22-38-55)56-39-23-8-24-40-56/h1-40,47,49,57-58H,41-46H2,(H,65,66).
What are the key properties of 7-[1-phenyl-3-(4-phenylcyclohexyl)oxypropyl]-N,3-ditrityltriazolo[4,5-b]pyridin-5-amine?
7-[1-phenyl-3-(4-phenylcyclohexyl)oxypropyl]-N,3-ditrityltriazolo[4,5-b]pyridin-5-amine has a molecular weight of 912.19 g/mol, XLogP of 14.34, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-phenyl-3-(4-phenylcyclohexyl)oxypropyl]-N,3-ditrityltriazolo[4,5-b]pyridin-5-amine is sourced from PubChem (CID 130431897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).