4-iodo-3-[[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]sulfanylmethyl]benzonitrile

C51H37IN6S — CID 118948986

IUPAC4-iodo-3-[[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]sulfanylmethyl]benzonitrile
SMILESN#Cc1ccc(I)c(CSc2cc(NC(c3ccccc3)(c3ccccc3)c3ccccc3)nc3c2nnn3C(c2ccccc2)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C51H37IN6S/c52-45-32-31-37(35-53)33-38(45)36-59-46-34-47(55-50(39-19-7-1-8-20-39,40-21-9-2-10-22-40)41-23-11-3-12-24-41)54-49-48(46)56-57-58(49)51(42-25-13-4-14-26-42,43-27-15-5-16-28-43)44-29-17-6-18-30-44/h1-34H,36H2,(H,54,55)
InChIKeyCLCNOJFWPVWNKC-UHFFFAOYSA-N
MW892.87 g/mol
LogP11.84
Rot. Bonds12

About 4-iodo-3-[[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]sulfanylmethyl]benzonitrile

4-iodo-3-[[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]sulfanylmethyl]benzonitrile (PubChem CID 118948986) has the molecular formula C51H37IN6S and a molecular weight of 892.87 g/mol. Its IUPAC name is 4-iodo-3-[[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name4-iodo-3-[[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]sulfanylmethyl]benzonitrile
PubChem CID118948986
Molecular FormulaC51H37IN6S
Molecular Weight892.87 g/mol
Exact Mass892.18
IUPAC Name4-iodo-3-[[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]sulfanylmethyl]benzonitrile
SMILESN#Cc1ccc(I)c(CSc2cc(NC(c3ccccc3)(c3ccccc3)c3ccccc3)nc3c2nnn3C(c2ccccc2)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C51H37IN6S/c52-45-32-31-37(35-53)33-38(45)36-59-46-34-47(55-50(39-19-7-1-8-20-39,40-21-9-2-10-22-40)41-23-11-3-12-24-41)54-49-48(46)56-57-58(49)51(42-25-13-4-14-26-42,43-27-15-5-16-28-43)44-29-17-6-18-30-44/h1-34H,36H2,(H,54,55)
InChIKeyCLCNOJFWPVWNKC-UHFFFAOYSA-N
XLogP11.84
TPSA79.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500892.87
LogP ≤ 511.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

US10981879, Example 121
CID 130365153
US10981879, Example 68
CID 130365160
US10981879, Example 47
CID 130365183
US10981879, Example 56
CID 130365240
US10981879, Example 20
CID 130365254
US10981879, Example 123
CID 130365304
US10981879, Example 14
CID 118949066
US10981879, Example 128
CID 118949160
US10981879, Example 89
CID 130365157
US10981879, Example 88
CID 130365159
US10981879, Example 87
CID 130365255
US10981879, Example 91
CID 130365278

Frequently Asked Questions

What is the IUPAC name of 4-iodo-3-[[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]sulfanylmethyl]benzonitrile?
The IUPAC name of 4-iodo-3-[[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]sulfanylmethyl]benzonitrile (CID 118948986) is 4-iodo-3-[[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]sulfanylmethyl]benzonitrile.
What is the SMILES notation for 4-iodo-3-[[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]sulfanylmethyl]benzonitrile?
The canonical SMILES for 4-iodo-3-[[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]sulfanylmethyl]benzonitrile is N#Cc1ccc(I)c(CSc2cc(NC(c3ccccc3)(c3ccccc3)c3ccccc3)nc3c2nnn3C(c2ccccc2)(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 4-iodo-3-[[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]sulfanylmethyl]benzonitrile?
The InChIKey is CLCNOJFWPVWNKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H37IN6S/c52-45-32-31-37(35-53)33-38(45)36-59-46-34-47(55-50(39-19-7-1-8-20-39,40-21-9-2-10-22-40)41-23-11-3-12-24-41)54-49-48(46)56-57-58(49)51(42-25-13-4-14-26-42,43-27-15-5-16-28-43)44-29-17-6-18-30-44/h1-34H,36H2,(H,54,55).
What are the key properties of 4-iodo-3-[[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]sulfanylmethyl]benzonitrile?
4-iodo-3-[[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]sulfanylmethyl]benzonitrile has a molecular weight of 892.87 g/mol, XLogP of 11.84, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-3-[[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]sulfanylmethyl]benzonitrile is sourced from PubChem (CID 118948986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).