4-benzyl-2-N,6-N-ditritylpyridine-2,3,6-triamine

C50H42N4 — CID 126677718

IUPAC4-benzyl-2-N,6-N-ditritylpyridine-2,3,6-triamine
SMILESNc1c(Cc2ccccc2)cc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc1NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C50H42N4/c51-47-39(36-38-22-8-1-9-23-38)37-46(53-49(40-24-10-2-11-25-40,41-26-12-3-13-27-41)42-28-14-4-15-29-42)52-48(47)54-50(43-30-16-5-17-31-43,44-32-18-6-19-33-44)45-34-20-7-21-35-45/h1-35,37H,36,51H2,(H2,52,53,54)
InChIKeyUAGBNBVENALGJJ-UHFFFAOYSA-N
MW698.91 g/mol
LogP11.06
Rot. Bonds12

About 4-benzyl-2-N,6-N-ditritylpyridine-2,3,6-triamine

4-benzyl-2-N,6-N-ditritylpyridine-2,3,6-triamine (PubChem CID 126677718) has the molecular formula C50H42N4 and a molecular weight of 698.91 g/mol. Its IUPAC name is 4-benzyl-2-N,6-N-ditritylpyridine-2,3,6-triamine.

Molecular Properties

Compound Name4-benzyl-2-N,6-N-ditritylpyridine-2,3,6-triamine
PubChem CID126677718
Molecular FormulaC50H42N4
Molecular Weight698.91 g/mol
Exact Mass698.34
IUPAC Name4-benzyl-2-N,6-N-ditritylpyridine-2,3,6-triamine
SMILESNc1c(Cc2ccccc2)cc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc1NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C50H42N4/c51-47-39(36-38-22-8-1-9-23-38)37-46(53-49(40-24-10-2-11-25-40,41-26-12-3-13-27-41)42-28-14-4-15-29-42)52-48(47)54-50(43-30-16-5-17-31-43,44-32-18-6-19-33-44)45-34-20-7-21-35-45/h1-35,37H,36,51H2,(H2,52,53,54)
InChIKeyUAGBNBVENALGJJ-UHFFFAOYSA-N
XLogP11.06
TPSA62.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.91
LogP ≤ 511.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-N,6-N-ditritylpyridine-2,3,6-triamine?
The IUPAC name of 4-benzyl-2-N,6-N-ditritylpyridine-2,3,6-triamine (CID 126677718) is 4-benzyl-2-N,6-N-ditritylpyridine-2,3,6-triamine.
What is the SMILES notation for 4-benzyl-2-N,6-N-ditritylpyridine-2,3,6-triamine?
The canonical SMILES for 4-benzyl-2-N,6-N-ditritylpyridine-2,3,6-triamine is Nc1c(Cc2ccccc2)cc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc1NC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-benzyl-2-N,6-N-ditritylpyridine-2,3,6-triamine?
The InChIKey is UAGBNBVENALGJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H42N4/c51-47-39(36-38-22-8-1-9-23-38)37-46(53-49(40-24-10-2-11-25-40,41-26-12-3-13-27-41)42-28-14-4-15-29-42)52-48(47)54-50(43-30-16-5-17-31-43,44-32-18-6-19-33-44)45-34-20-7-21-35-45/h1-35,37H,36,51H2,(H2,52,53,54).
What are the key properties of 4-benzyl-2-N,6-N-ditritylpyridine-2,3,6-triamine?
4-benzyl-2-N,6-N-ditritylpyridine-2,3,6-triamine has a molecular weight of 698.91 g/mol, XLogP of 11.06, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-N,6-N-ditritylpyridine-2,3,6-triamine is sourced from PubChem (CID 126677718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).