1-(4-cyanophenyl)-3-[4-[(E)-3-[2-(1-tritylimidazol-4-yl)phenyl]prop-2-enoyl]-1-adamantyl]urea

C49H43N5O2 — CID 122498748

IUPAC1-(4-cyanophenyl)-3-[4-[(E)-3-[2-(1-tritylimidazol-4-yl)phenyl]prop-2-enoyl]-1-adamantyl]urea
SMILESN#Cc1ccc(NC(=O)NC23CC4CC(C2)C(C(=O)/C=C/c2ccccc2-c2cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)cn2)C(C4)C3)cc1
InChIInChI=1S/C49H43N5O2/c50-31-34-20-23-42(24-21-34)52-47(56)53-48-28-35-26-37(29-48)46(38(27-35)30-48)45(55)25-22-36-12-10-11-19-43(36)44-32-54(33-51-44)49(39-13-4-1-5-14-39,40-15-6-2-7-16-40)41-17-8-3-9-18-41/h1-25,32-33,35,37-38,46H,26-30H2,(H2,52,53,56)/b25-22+
InChIKeyBZJCJRQCCCKOEO-YYDJUVGSSA-N
MW733.92 g/mol
LogP9.86
Rot. Bonds10

About 1-(4-cyanophenyl)-3-[4-[(E)-3-[2-(1-tritylimidazol-4-yl)phenyl]prop-2-enoyl]-1-adamantyl]urea

1-(4-cyanophenyl)-3-[4-[(E)-3-[2-(1-tritylimidazol-4-yl)phenyl]prop-2-enoyl]-1-adamantyl]urea (PubChem CID 122498748) has the molecular formula C49H43N5O2 and a molecular weight of 733.92 g/mol. Its IUPAC name is 1-(4-cyanophenyl)-3-[4-[(E)-3-[2-(1-tritylimidazol-4-yl)phenyl]prop-2-enoyl]-1-adamantyl]urea.

Molecular Properties

Compound Name1-(4-cyanophenyl)-3-[4-[(E)-3-[2-(1-tritylimidazol-4-yl)phenyl]prop-2-enoyl]-1-adamantyl]urea
PubChem CID122498748
Molecular FormulaC49H43N5O2
Molecular Weight733.92 g/mol
Exact Mass733.34
IUPAC Name1-(4-cyanophenyl)-3-[4-[(E)-3-[2-(1-tritylimidazol-4-yl)phenyl]prop-2-enoyl]-1-adamantyl]urea
SMILESN#Cc1ccc(NC(=O)NC23CC4CC(C2)C(C(=O)/C=C/c2ccccc2-c2cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)cn2)C(C4)C3)cc1
InChIInChI=1S/C49H43N5O2/c50-31-34-20-23-42(24-21-34)52-47(56)53-48-28-35-26-37(29-48)46(38(27-35)30-48)45(55)25-22-36-12-10-11-19-43(36)44-32-54(33-51-44)49(39-13-4-1-5-14-39,40-15-6-2-7-16-40)41-17-8-3-9-18-41/h1-25,32-33,35,37-38,46H,26-30H2,(H2,52,53,56)/b25-22+
InChIKeyBZJCJRQCCCKOEO-YYDJUVGSSA-N
XLogP9.86
TPSA99.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.92
LogP ≤ 59.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

CID 161434602
CID 161434602
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8-oxo-7-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-5,6-dihydroquinoline-3-carbonitrile
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(E)-3-[2-chloro-6-(1-tritylimidazol-4-yl)phenyl]-1-(oxan-4-yl)prop-2-en-1-one
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CID 90407660
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CID 118941666
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CID 146216512
(2E)-2-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-3,4-dihydronaphthalen-1-one
CID 137406243
1-(4-tert-butyl-1-adamantyl)-3-(4-methylphenyl)urea
CID 134195294
5-bromo-N-[4-(1-tritylimidazol-4-yl)phenyl]pentanamide
CID 162788032
1-(4-cyanophenyl)-3-[8-[(1S)-1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-5-tricyclo[3.3.1.02,7]non-2-enyl]urea
CID 122498942
3-[(4-cyanophenyl)carbamoylamino]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 1-(4-cyanophenyl)-3-[4-[(E)-3-[2-(1-tritylimidazol-4-yl)phenyl]prop-2-enoyl]-1-adamantyl]urea?
The IUPAC name of 1-(4-cyanophenyl)-3-[4-[(E)-3-[2-(1-tritylimidazol-4-yl)phenyl]prop-2-enoyl]-1-adamantyl]urea (CID 122498748) is 1-(4-cyanophenyl)-3-[4-[(E)-3-[2-(1-tritylimidazol-4-yl)phenyl]prop-2-enoyl]-1-adamantyl]urea.
What is the SMILES notation for 1-(4-cyanophenyl)-3-[4-[(E)-3-[2-(1-tritylimidazol-4-yl)phenyl]prop-2-enoyl]-1-adamantyl]urea?
The canonical SMILES for 1-(4-cyanophenyl)-3-[4-[(E)-3-[2-(1-tritylimidazol-4-yl)phenyl]prop-2-enoyl]-1-adamantyl]urea is N#Cc1ccc(NC(=O)NC23CC4CC(C2)C(C(=O)/C=C/c2ccccc2-c2cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)cn2)C(C4)C3)cc1.
What is the InChIKey of 1-(4-cyanophenyl)-3-[4-[(E)-3-[2-(1-tritylimidazol-4-yl)phenyl]prop-2-enoyl]-1-adamantyl]urea?
The InChIKey is BZJCJRQCCCKOEO-YYDJUVGSSA-N. The full InChI is InChI=1S/C49H43N5O2/c50-31-34-20-23-42(24-21-34)52-47(56)53-48-28-35-26-37(29-48)46(38(27-35)30-48)45(55)25-22-36-12-10-11-19-43(36)44-32-54(33-51-44)49(39-13-4-1-5-14-39,40-15-6-2-7-16-40)41-17-8-3-9-18-41/h1-25,32-33,35,37-38,46H,26-30H2,(H2,52,53,56)/b25-22+.
What are the key properties of 1-(4-cyanophenyl)-3-[4-[(E)-3-[2-(1-tritylimidazol-4-yl)phenyl]prop-2-enoyl]-1-adamantyl]urea?
1-(4-cyanophenyl)-3-[4-[(E)-3-[2-(1-tritylimidazol-4-yl)phenyl]prop-2-enoyl]-1-adamantyl]urea has a molecular weight of 733.92 g/mol, XLogP of 9.86, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyanophenyl)-3-[4-[(E)-3-[2-(1-tritylimidazol-4-yl)phenyl]prop-2-enoyl]-1-adamantyl]urea is sourced from PubChem (CID 122498748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).