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

C43H35BrN4 — CID 126679420

IUPAC4-bromo-2-N,6-N-ditritylpyridine-2,3,6-triamine
SMILESNc1c(Br)cc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc1NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C43H35BrN4/c44-38-31-39(47-42(32-19-7-1-8-20-32,33-21-9-2-10-22-33)34-23-11-3-12-24-34)46-41(40(38)45)48-43(35-25-13-4-14-26-35,36-27-15-5-16-28-36)37-29-17-6-18-30-37/h1-31H,45H2,(H2,46,47,48)
InChIKeyXWUWJVHZSZCROV-UHFFFAOYSA-N
MW687.69 g/mol
LogP10.23
Rot. Bonds10

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

4-bromo-2-N,6-N-ditritylpyridine-2,3,6-triamine (PubChem CID 126679420) has the molecular formula C43H35BrN4 and a molecular weight of 687.69 g/mol. Its IUPAC name is 4-bromo-2-N,6-N-ditritylpyridine-2,3,6-triamine.

Molecular Properties

Compound Name4-bromo-2-N,6-N-ditritylpyridine-2,3,6-triamine
PubChem CID126679420
Molecular FormulaC43H35BrN4
Molecular Weight687.69 g/mol
Exact Mass686.20
IUPAC Name4-bromo-2-N,6-N-ditritylpyridine-2,3,6-triamine
SMILESNc1c(Br)cc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc1NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C43H35BrN4/c44-38-31-39(47-42(32-19-7-1-8-20-32,33-21-9-2-10-22-33)34-23-11-3-12-24-34)46-41(40(38)45)48-43(35-25-13-4-14-26-35,36-27-15-5-16-28-36)37-29-17-6-18-30-37/h1-31H,45H2,(H2,46,47,48)
InChIKeyXWUWJVHZSZCROV-UHFFFAOYSA-N
XLogP10.23
TPSA62.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.69
LogP ≤ 510.23
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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Related Compounds

3-methyl-N,4,6-triphenylpyridin-2-amine
CID 141510651
N,N',5,6-tetraphenylpyrazine-2,3-diamine
CID 67509217
N'-(2,6-diisopropylphenyl)-N-(2,6-dimethylphenyl)-N-(6-((2,6dimethylphenyl)amino)pyridin-2-yl)acetimidamide
CID 129879962
Tris(dimethylazanide);titanium(4+);trityl-[6-(tritylamino)-2-pyridinyl]azanide
CID 164683197
2-N,6-N-ditritylpyridine-2,6-diamine
CID 164683198
5-N,3,4,6-tetrakis(4-aminophenyl)pyridine-2,5-diamine
CID 53848721
2-N,6-N-bis(2,6-dimethylphenyl)-4-methyl-3-[[3-(1-phenylpropyl)phenyl]diazenyl]pyridine-2,6-diamine
CID 58704539
5-Amino-4-methyl-2,6-bis(4-octylanilino)pyridine-3-carbonitrile
CID 66792485
5-bromo-6-methyl-N-tritylpyridin-2-amine
CID 66968422
2-N,6-diphenylpyridine-2,3-diamine
CID 68205830
2-(1-Adamantylamino)-4-amino-6-(4-bromoanilino)pyridine-3-carbonitrile
CID 70924795
2-N-(1-adamantyl)-6-N-(4-bromophenyl)pyridine-2,3,4,6-tetramine
CID 70924986

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-N,6-N-ditritylpyridine-2,3,6-triamine?
The IUPAC name of 4-bromo-2-N,6-N-ditritylpyridine-2,3,6-triamine (CID 126679420) is 4-bromo-2-N,6-N-ditritylpyridine-2,3,6-triamine.
What is the SMILES notation for 4-bromo-2-N,6-N-ditritylpyridine-2,3,6-triamine?
The canonical SMILES for 4-bromo-2-N,6-N-ditritylpyridine-2,3,6-triamine is Nc1c(Br)cc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc1NC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-bromo-2-N,6-N-ditritylpyridine-2,3,6-triamine?
The InChIKey is XWUWJVHZSZCROV-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H35BrN4/c44-38-31-39(47-42(32-19-7-1-8-20-32,33-21-9-2-10-22-33)34-23-11-3-12-24-34)46-41(40(38)45)48-43(35-25-13-4-14-26-35,36-27-15-5-16-28-36)37-29-17-6-18-30-37/h1-31H,45H2,(H2,46,47,48).
What are the key properties of 4-bromo-2-N,6-N-ditritylpyridine-2,3,6-triamine?
4-bromo-2-N,6-N-ditritylpyridine-2,3,6-triamine has a molecular weight of 687.69 g/mol, XLogP of 10.23, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-N,6-N-ditritylpyridine-2,3,6-triamine is sourced from PubChem (CID 126679420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).