6-[amino(trityl)amino]-4-(3-bromo-1-phenylpropyl)-2-N-tritylpyridine-2,5-diamine

C52H46BrN5 — CID 130450943

IUPAC6-[amino(trityl)amino]-4-(3-bromo-1-phenylpropyl)-2-N-tritylpyridine-2,5-diamine
SMILESNc1c(C(CCBr)c2ccccc2)cc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc1N(N)C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C52H46BrN5/c53-37-36-46(39-22-8-1-9-23-39)47-38-48(57-51(40-24-10-2-11-25-40,41-26-12-3-13-27-41)42-28-14-4-15-29-42)56-50(49(47)54)58(55)52(43-30-16-5-17-31-43,44-32-18-6-19-33-44)45-34-20-7-21-35-45/h1-35,38,46H,36-37,54-55H2,(H,56,57)
InChIKeyZCDPJSRQTAKAOK-UHFFFAOYSA-N
MW820.88 g/mol
LogP11.66
Rot. Bonds14

About 6-[amino(trityl)amino]-4-(3-bromo-1-phenylpropyl)-2-N-tritylpyridine-2,5-diamine

6-[amino(trityl)amino]-4-(3-bromo-1-phenylpropyl)-2-N-tritylpyridine-2,5-diamine (PubChem CID 130450943) has the molecular formula C52H46BrN5 and a molecular weight of 820.88 g/mol. Its IUPAC name is 6-[amino(trityl)amino]-4-(3-bromo-1-phenylpropyl)-2-N-tritylpyridine-2,5-diamine.

Molecular Properties

Compound Name6-[amino(trityl)amino]-4-(3-bromo-1-phenylpropyl)-2-N-tritylpyridine-2,5-diamine
PubChem CID130450943
Molecular FormulaC52H46BrN5
Molecular Weight820.88 g/mol
Exact Mass819.29
IUPAC Name6-[amino(trityl)amino]-4-(3-bromo-1-phenylpropyl)-2-N-tritylpyridine-2,5-diamine
SMILESNc1c(C(CCBr)c2ccccc2)cc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc1N(N)C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C52H46BrN5/c53-37-36-46(39-22-8-1-9-23-39)47-38-48(57-51(40-24-10-2-11-25-40,41-26-12-3-13-27-41)42-28-14-4-15-29-42)56-50(49(47)54)58(55)52(43-30-16-5-17-31-43,44-32-18-6-19-33-44)45-34-20-7-21-35-45/h1-35,38,46H,36-37,54-55H2,(H,56,57)
InChIKeyZCDPJSRQTAKAOK-UHFFFAOYSA-N
XLogP11.66
TPSA80.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.88
LogP ≤ 511.66
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

4-[2-(2-Fluorophenyl)-1-phenylethyl]-6-hydrazinylpyridine-2,5-diamine
CID 130450742
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
6-[amino(trityl)amino]-4-(bromomethyl)-2-N-tritylpyridine-2,5-diamine
CID 126676444
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

Frequently Asked Questions

What is the IUPAC name of 6-[amino(trityl)amino]-4-(3-bromo-1-phenylpropyl)-2-N-tritylpyridine-2,5-diamine?
The IUPAC name of 6-[amino(trityl)amino]-4-(3-bromo-1-phenylpropyl)-2-N-tritylpyridine-2,5-diamine (CID 130450943) is 6-[amino(trityl)amino]-4-(3-bromo-1-phenylpropyl)-2-N-tritylpyridine-2,5-diamine.
What is the SMILES notation for 6-[amino(trityl)amino]-4-(3-bromo-1-phenylpropyl)-2-N-tritylpyridine-2,5-diamine?
The canonical SMILES for 6-[amino(trityl)amino]-4-(3-bromo-1-phenylpropyl)-2-N-tritylpyridine-2,5-diamine is Nc1c(C(CCBr)c2ccccc2)cc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc1N(N)C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 6-[amino(trityl)amino]-4-(3-bromo-1-phenylpropyl)-2-N-tritylpyridine-2,5-diamine?
The InChIKey is ZCDPJSRQTAKAOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H46BrN5/c53-37-36-46(39-22-8-1-9-23-39)47-38-48(57-51(40-24-10-2-11-25-40,41-26-12-3-13-27-41)42-28-14-4-15-29-42)56-50(49(47)54)58(55)52(43-30-16-5-17-31-43,44-32-18-6-19-33-44)45-34-20-7-21-35-45/h1-35,38,46H,36-37,54-55H2,(H,56,57).
What are the key properties of 6-[amino(trityl)amino]-4-(3-bromo-1-phenylpropyl)-2-N-tritylpyridine-2,5-diamine?
6-[amino(trityl)amino]-4-(3-bromo-1-phenylpropyl)-2-N-tritylpyridine-2,5-diamine has a molecular weight of 820.88 g/mol, XLogP of 11.66, 14 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-(3-bromo-1-phenylpropyl)-2-N-tritylpyridine-2,5-diamine is sourced from PubChem (CID 130450943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).