3-[(E)-1-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]-3-[(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]prop-1-enyl]benzonitrile

C67H60N6 — CID 130450933

IUPAC3-[(E)-1-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]-3-[(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]prop-1-enyl]benzonitrile
SMILESN#Cc1cccc(/C(=C\CNC23CCC(c4ccccc4)(CC2)CC3)c2cc(NC(c3ccccc3)(c3ccccc3)c3ccccc3)nc(NC(c3ccccc3)(c3ccccc3)c3ccccc3)c2N)c1
InChIInChI=1S/C67H60N6/c68-49-50-23-22-24-51(47-50)59(39-46-70-65-43-40-64(41-44-65,42-45-65)52-25-8-1-9-26-52)60-48-61(72-66(53-27-10-2-11-28-53,54-29-12-3-13-30-54)55-31-14-4-15-32-55)71-63(62(60)69)73-67(56-33-16-5-17-34-56,57-35-18-6-19-36-57)58-37-20-7-21-38-58/h1-39,47-48,70H,40-46,69H2,(H2,71,72,73)/b59-39+
InChIKeyMNRDYMLFDFAMGK-UDUORYBASA-N
MW949.26 g/mol
LogP14.41
Rot. Bonds16

About 3-[(E)-1-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]-3-[(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]prop-1-enyl]benzonitrile

3-[(E)-1-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]-3-[(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]prop-1-enyl]benzonitrile (PubChem CID 130450933) has the molecular formula C67H60N6 and a molecular weight of 949.26 g/mol. Its IUPAC name is 3-[(E)-1-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]-3-[(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]prop-1-enyl]benzonitrile.

Molecular Properties

Compound Name3-[(E)-1-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]-3-[(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]prop-1-enyl]benzonitrile
PubChem CID130450933
Molecular FormulaC67H60N6
Molecular Weight949.26 g/mol
Exact Mass948.49
IUPAC Name3-[(E)-1-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]-3-[(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]prop-1-enyl]benzonitrile
SMILESN#Cc1cccc(/C(=C\CNC23CCC(c4ccccc4)(CC2)CC3)c2cc(NC(c3ccccc3)(c3ccccc3)c3ccccc3)nc(NC(c3ccccc3)(c3ccccc3)c3ccccc3)c2N)c1
InChIInChI=1S/C67H60N6/c68-49-50-23-22-24-51(47-50)59(39-46-70-65-43-40-64(41-44-65,42-45-65)52-25-8-1-9-26-52)60-48-61(72-66(53-27-10-2-11-28-53,54-29-12-3-13-30-54)55-31-14-4-15-32-55)71-63(62(60)69)73-67(56-33-16-5-17-34-56,57-35-18-6-19-36-57)58-37-20-7-21-38-58/h1-39,47-48,70H,40-46,69H2,(H2,71,72,73)/b59-39+
InChIKeyMNRDYMLFDFAMGK-UDUORYBASA-N
XLogP14.41
TPSA98.79 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500949.26
LogP ≤ 514.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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2,6-Bis(benzylamino)-4-phenylpyridine-3,5-dicarbonitrile
CID 86127447
2-[(4-Benzylcyclohexyl)amino]-6-[(1-benzylpiperidin-4-yl)amino]-4-phenylpyridine-3,5-dicarbonitrile
CID 155556269
6-Amino-4-[3-(2-fluorophenyl)phenyl]-5-isocyano-2-piperidin-1-ylpyridine-3-carbonitrile
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6-Amino-4-[3-(3-fluorophenyl)phenyl]-5-isocyano-2-piperidin-1-ylpyridine-3-carbonitrile
CID 177102071
6-Amino-4-[3-(4-fluorophenyl)phenyl]-5-isocyano-2-piperidin-1-ylpyridine-3-carbonitrile
CID 177102097
6-Amino-2-anilino-3-cyano-4,5-diphenylpyridine
CID 12831486
Tris(dimethylazanide);titanium(4+);trityl-[6-(tritylamino)-2-pyridinyl]azanide
CID 164683197
4-Amino-5-phenyl-7-(phenylamino)-3,4-dihydropyrido[2,3-d]pyrimidine-6-carbonitrile
CID 172645776
2-(Benzylamino)-4,6-diphenylpyridine-3-carbonitrile
CID 3439402
3,3-diphenyl-N-(1-phenylethyl)propan-1-amine;3-phenyldiazenylpyridine-2,6-diamine;dihydrochloride
CID 117595065
2-N,6-N-ditritylpyridine-2,6-diamine
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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-1-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]-3-[(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]prop-1-enyl]benzonitrile?
The IUPAC name of 3-[(E)-1-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]-3-[(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]prop-1-enyl]benzonitrile (CID 130450933) is 3-[(E)-1-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]-3-[(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]prop-1-enyl]benzonitrile.
What is the SMILES notation for 3-[(E)-1-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]-3-[(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]prop-1-enyl]benzonitrile?
The canonical SMILES for 3-[(E)-1-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]-3-[(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]prop-1-enyl]benzonitrile is N#Cc1cccc(/C(=C\CNC23CCC(c4ccccc4)(CC2)CC3)c2cc(NC(c3ccccc3)(c3ccccc3)c3ccccc3)nc(NC(c3ccccc3)(c3ccccc3)c3ccccc3)c2N)c1.
What is the InChIKey of 3-[(E)-1-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]-3-[(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]prop-1-enyl]benzonitrile?
The InChIKey is MNRDYMLFDFAMGK-UDUORYBASA-N. The full InChI is InChI=1S/C67H60N6/c68-49-50-23-22-24-51(47-50)59(39-46-70-65-43-40-64(41-44-65,42-45-65)52-25-8-1-9-26-52)60-48-61(72-66(53-27-10-2-11-28-53,54-29-12-3-13-30-54)55-31-14-4-15-32-55)71-63(62(60)69)73-67(56-33-16-5-17-34-56,57-35-18-6-19-36-57)58-37-20-7-21-38-58/h1-39,47-48,70H,40-46,69H2,(H2,71,72,73)/b59-39+.
What are the key properties of 3-[(E)-1-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]-3-[(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]prop-1-enyl]benzonitrile?
3-[(E)-1-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]-3-[(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]prop-1-enyl]benzonitrile has a molecular weight of 949.26 g/mol, XLogP of 14.41, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-1-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]-3-[(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]prop-1-enyl]benzonitrile is sourced from PubChem (CID 130450933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).