6-[amino(trityl)amino]-4-(bromomethyl)-2-N-tritylpyridine-2,5-diamine

C44H38BrN5 — CID 126676444

IUPAC6-[amino(trityl)amino]-4-(bromomethyl)-2-N-tritylpyridine-2,5-diamine
SMILESNc1c(CBr)cc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc1N(N)C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C44H38BrN5/c45-32-33-31-40(49-43(34-19-7-1-8-20-34,35-21-9-2-10-22-35)36-23-11-3-12-24-36)48-42(41(33)46)50(47)44(37-25-13-4-14-26-37,38-27-15-5-16-28-38)39-29-17-6-18-30-39/h1-31H,32,46-47H2,(H,48,49)
InChIKeyZMLOBUHXFRUFEK-UHFFFAOYSA-N
MW716.73 g/mol
LogP9.63
Rot. Bonds11

About 6-[amino(trityl)amino]-4-(bromomethyl)-2-N-tritylpyridine-2,5-diamine

6-[amino(trityl)amino]-4-(bromomethyl)-2-N-tritylpyridine-2,5-diamine (PubChem CID 126676444) has the molecular formula C44H38BrN5 and a molecular weight of 716.73 g/mol. Its IUPAC name is 6-[amino(trityl)amino]-4-(bromomethyl)-2-N-tritylpyridine-2,5-diamine.

Molecular Properties

Compound Name6-[amino(trityl)amino]-4-(bromomethyl)-2-N-tritylpyridine-2,5-diamine
PubChem CID126676444
Molecular FormulaC44H38BrN5
Molecular Weight716.73 g/mol
Exact Mass715.23
IUPAC Name6-[amino(trityl)amino]-4-(bromomethyl)-2-N-tritylpyridine-2,5-diamine
SMILESNc1c(CBr)cc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc1N(N)C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C44H38BrN5/c45-32-33-31-40(49-43(34-19-7-1-8-20-34,35-21-9-2-10-22-35)36-23-11-3-12-24-36)48-42(41(33)46)50(47)44(37-25-13-4-14-26-37,38-27-15-5-16-28-38)39-29-17-6-18-30-39/h1-31H,32,46-47H2,(H,48,49)
InChIKeyZMLOBUHXFRUFEK-UHFFFAOYSA-N
XLogP9.63
TPSA80.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.73
LogP ≤ 59.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

N,N',5,6-tetraphenylpyrazine-2,3-diamine
CID 67509217
Tris(dimethylazanide);titanium(4+);trityl-[6-(tritylamino)-2-pyridinyl]azanide
CID 164683197
2-N,6-N-ditritylpyridine-2,6-diamine
CID 164683198
2-N,6-N-bis(2,6-dimethylphenyl)-4-methyl-3-[[3-(1-phenylpropyl)phenyl]diazenyl]pyridine-2,6-diamine
CID 58704539
[3-Amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]methanol
CID 126676408
7-(bromomethyl)-N,3-ditrityltriazolo[4,5-b]pyridin-5-amine
CID 126676447
4-benzyl-2-N,6-N-ditritylpyridine-2,3,6-triamine
CID 126677718
6-Hydrazinyl-4-[(3-phenylphenyl)methyl]pyridine-2,5-diamine
CID 126677726
7-bromo-N,3-ditrityl-1,2-dihydrotriazolo[4,5-b]pyridin-5-amine
CID 126679419
4-bromo-2-N,6-N-ditritylpyridine-2,3,6-triamine
CID 126679420
7-(3-bromo-1-phenylpropyl)-N,3-ditrityltriazolo[4,5-b]pyridin-5-amine
CID 130431844
7-[(1R)-3-bromo-1-phenylpropyl]-N,3-ditrityltriazolo[4,5-b]pyridin-5-amine
CID 130431891

Frequently Asked Questions

What is the IUPAC name of 6-[amino(trityl)amino]-4-(bromomethyl)-2-N-tritylpyridine-2,5-diamine?
The IUPAC name of 6-[amino(trityl)amino]-4-(bromomethyl)-2-N-tritylpyridine-2,5-diamine (CID 126676444) is 6-[amino(trityl)amino]-4-(bromomethyl)-2-N-tritylpyridine-2,5-diamine.
What is the SMILES notation for 6-[amino(trityl)amino]-4-(bromomethyl)-2-N-tritylpyridine-2,5-diamine?
The canonical SMILES for 6-[amino(trityl)amino]-4-(bromomethyl)-2-N-tritylpyridine-2,5-diamine is Nc1c(CBr)cc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc1N(N)C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 6-[amino(trityl)amino]-4-(bromomethyl)-2-N-tritylpyridine-2,5-diamine?
The InChIKey is ZMLOBUHXFRUFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H38BrN5/c45-32-33-31-40(49-43(34-19-7-1-8-20-34,35-21-9-2-10-22-35)36-23-11-3-12-24-36)48-42(41(33)46)50(47)44(37-25-13-4-14-26-37,38-27-15-5-16-28-38)39-29-17-6-18-30-39/h1-31H,32,46-47H2,(H,48,49).
What are the key properties of 6-[amino(trityl)amino]-4-(bromomethyl)-2-N-tritylpyridine-2,5-diamine?
6-[amino(trityl)amino]-4-(bromomethyl)-2-N-tritylpyridine-2,5-diamine has a molecular weight of 716.73 g/mol, XLogP of 9.63, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[amino(trityl)amino]-4-(bromomethyl)-2-N-tritylpyridine-2,5-diamine is sourced from PubChem (CID 126676444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).