6-[amino(trityl)amino]-4-[(Z)-3-[[4-(3-methylphenyl)-1-bicyclo[2.2.2]octanyl]amino]-1-phenylprop-1-enyl]-2-N-tritylpyridine-2,5-diamine

C67H64N6 — CID 130450617

IUPAC6-[amino(trityl)amino]-4-[(Z)-3-[[4-(3-methylphenyl)-1-bicyclo[2.2.2]octanyl]amino]-1-phenylprop-1-enyl]-2-N-tritylpyridine-2,5-diamine
SMILESCc1cccc(C23CCC(NC/C=C(/c4ccccc4)c4cc(NC(c5ccccc5)(c5ccccc5)c5ccccc5)nc(N(N)C(c5ccccc5)(c5ccccc5)c5ccccc5)c4N)(CC2)CC3)c1
InChIInChI=1S/C67H64N6/c1-50-24-23-39-58(48-50)64-41-44-65(45-42-64,46-43-64)70-47-40-59(51-25-9-2-10-26-51)60-49-61(72-66(52-27-11-3-12-28-52,53-29-13-4-14-30-53)54-31-15-5-16-32-54)71-63(62(60)68)73(69)67(55-33-17-6-18-34-55,56-35-19-7-20-36-56)57-37-21-8-22-38-57/h2-40,48-49,70H,41-47,68-69H2,1H3,(H,71,72)/b59-40-
InChIKeyBWYHYVZNKFZCFU-KUUAJIDESA-N
MW953.29 g/mol
LogP14.11
Rot. Bonds16

About 6-[amino(trityl)amino]-4-[(Z)-3-[[4-(3-methylphenyl)-1-bicyclo[2.2.2]octanyl]amino]-1-phenylprop-1-enyl]-2-N-tritylpyridine-2,5-diamine

6-[amino(trityl)amino]-4-[(Z)-3-[[4-(3-methylphenyl)-1-bicyclo[2.2.2]octanyl]amino]-1-phenylprop-1-enyl]-2-N-tritylpyridine-2,5-diamine (PubChem CID 130450617) has the molecular formula C67H64N6 and a molecular weight of 953.29 g/mol. Its IUPAC name is 6-[amino(trityl)amino]-4-[(Z)-3-[[4-(3-methylphenyl)-1-bicyclo[2.2.2]octanyl]amino]-1-phenylprop-1-enyl]-2-N-tritylpyridine-2,5-diamine.

Molecular Properties

Compound Name6-[amino(trityl)amino]-4-[(Z)-3-[[4-(3-methylphenyl)-1-bicyclo[2.2.2]octanyl]amino]-1-phenylprop-1-enyl]-2-N-tritylpyridine-2,5-diamine
PubChem CID130450617
Molecular FormulaC67H64N6
Molecular Weight953.29 g/mol
Exact Mass952.52
IUPAC Name6-[amino(trityl)amino]-4-[(Z)-3-[[4-(3-methylphenyl)-1-bicyclo[2.2.2]octanyl]amino]-1-phenylprop-1-enyl]-2-N-tritylpyridine-2,5-diamine
SMILESCc1cccc(C23CCC(NC/C=C(/c4ccccc4)c4cc(NC(c5ccccc5)(c5ccccc5)c5ccccc5)nc(N(N)C(c5ccccc5)(c5ccccc5)c5ccccc5)c4N)(CC2)CC3)c1
InChIInChI=1S/C67H64N6/c1-50-24-23-39-58(48-50)64-41-44-65(45-42-64,46-43-64)70-47-40-59(51-25-9-2-10-26-51)60-49-61(72-66(52-27-11-3-12-28-52,53-29-13-4-14-30-53)54-31-15-5-16-32-54)71-63(62(60)68)73(69)67(55-33-17-6-18-34-55,56-35-19-7-20-36-56)57-37-21-8-22-38-57/h2-40,48-49,70H,41-47,68-69H2,1H3,(H,71,72)/b59-40-
InChIKeyBWYHYVZNKFZCFU-KUUAJIDESA-N
XLogP14.11
TPSA92.23 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500953.29
LogP ≤ 514.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-[amino(trityl)amino]-4-[(Z)-3-[[4-(3-methylphenyl)-1-bicyclo[2.2.2]octanyl]amino]-1-phenylprop-1-enyl]-2-N-tritylpyridine-2,5-diamine with MolForge

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Related Compounds

7-{(1R)-1-phenyl-3-[(4-phenylbicyclo[2.2.2]octan-1-yl)amino]propyl}-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
CID 154702630
4-[3-[2,2-Difluoroethyl-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1-phenylpropyl]-6-hydrazinylpyridine-2,5-diamine
CID 145371760
6-Hydrazinyl-4-[1-phenyl-3-[[4-phenyl-1-(trifluoromethyl)cyclohexyl]amino]propyl]pyridine-2,5-diamine
CID 145371873
4-[3-[[4-(4-Fluorophenyl)cyclohexyl]amino]-1-phenylpropyl]-6-hydrazinylpyridine-2,5-diamine
CID 145371933
Tris(dimethylazanide);titanium(4+);trityl-[6-(tritylamino)-2-pyridinyl]azanide
CID 164683197
3,3-diphenyl-N-(1-phenylethyl)propan-1-amine;3-phenyldiazenylpyridine-2,6-diamine;dihydrochloride
CID 117595065
3-phenyl-6-(2-phenylethyl)-4H-pyrido[2,3-b]pyrazin-1-amine
CID 22725010
2-N,6-N-bis(2,6-dimethylphenyl)-4-methyl-3-[[3-(1-phenylpropyl)phenyl]diazenyl]pyridine-2,6-diamine
CID 58704539
N-benzyl-6-(4-methylphenyl)-5-[4-(4-methylphenyl)piperazin-1-yl]pyridin-2-amine
CID 68306737
2-N-phenyl-6-(4-phenyl-2,6-dipropylphenyl)-3-N-propan-2-ylpyridine-2,3-diamine
CID 123876317
6-[amino(trityl)amino]-4-(bromomethyl)-2-N-tritylpyridine-2,5-diamine
CID 126676444
4-benzyl-2-N,6-N-ditritylpyridine-2,3,6-triamine
CID 126677718

Frequently Asked Questions

What is the IUPAC name of 6-[amino(trityl)amino]-4-[(Z)-3-[[4-(3-methylphenyl)-1-bicyclo[2.2.2]octanyl]amino]-1-phenylprop-1-enyl]-2-N-tritylpyridine-2,5-diamine?
The IUPAC name of 6-[amino(trityl)amino]-4-[(Z)-3-[[4-(3-methylphenyl)-1-bicyclo[2.2.2]octanyl]amino]-1-phenylprop-1-enyl]-2-N-tritylpyridine-2,5-diamine (CID 130450617) is 6-[amino(trityl)amino]-4-[(Z)-3-[[4-(3-methylphenyl)-1-bicyclo[2.2.2]octanyl]amino]-1-phenylprop-1-enyl]-2-N-tritylpyridine-2,5-diamine.
What is the SMILES notation for 6-[amino(trityl)amino]-4-[(Z)-3-[[4-(3-methylphenyl)-1-bicyclo[2.2.2]octanyl]amino]-1-phenylprop-1-enyl]-2-N-tritylpyridine-2,5-diamine?
The canonical SMILES for 6-[amino(trityl)amino]-4-[(Z)-3-[[4-(3-methylphenyl)-1-bicyclo[2.2.2]octanyl]amino]-1-phenylprop-1-enyl]-2-N-tritylpyridine-2,5-diamine is Cc1cccc(C23CCC(NC/C=C(/c4ccccc4)c4cc(NC(c5ccccc5)(c5ccccc5)c5ccccc5)nc(N(N)C(c5ccccc5)(c5ccccc5)c5ccccc5)c4N)(CC2)CC3)c1.
What is the InChIKey of 6-[amino(trityl)amino]-4-[(Z)-3-[[4-(3-methylphenyl)-1-bicyclo[2.2.2]octanyl]amino]-1-phenylprop-1-enyl]-2-N-tritylpyridine-2,5-diamine?
The InChIKey is BWYHYVZNKFZCFU-KUUAJIDESA-N. The full InChI is InChI=1S/C67H64N6/c1-50-24-23-39-58(48-50)64-41-44-65(45-42-64,46-43-64)70-47-40-59(51-25-9-2-10-26-51)60-49-61(72-66(52-27-11-3-12-28-52,53-29-13-4-14-30-53)54-31-15-5-16-32-54)71-63(62(60)68)73(69)67(55-33-17-6-18-34-55,56-35-19-7-20-36-56)57-37-21-8-22-38-57/h2-40,48-49,70H,41-47,68-69H2,1H3,(H,71,72)/b59-40-.
What are the key properties of 6-[amino(trityl)amino]-4-[(Z)-3-[[4-(3-methylphenyl)-1-bicyclo[2.2.2]octanyl]amino]-1-phenylprop-1-enyl]-2-N-tritylpyridine-2,5-diamine?
6-[amino(trityl)amino]-4-[(Z)-3-[[4-(3-methylphenyl)-1-bicyclo[2.2.2]octanyl]amino]-1-phenylprop-1-enyl]-2-N-tritylpyridine-2,5-diamine has a molecular weight of 953.29 g/mol, XLogP of 14.11, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[amino(trityl)amino]-4-[(Z)-3-[[4-(3-methylphenyl)-1-bicyclo[2.2.2]octanyl]amino]-1-phenylprop-1-enyl]-2-N-tritylpyridine-2,5-diamine is sourced from PubChem (CID 130450617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).