4-[(E,2S)-6-cyclohexyl-2-cyclopropylhex-3-enyl]-1-tritylimidazole

C37H42N2 — CID 22875205

IUPAC4-[(E,2S)-6-cyclohexyl-2-cyclopropylhex-3-enyl]-1-tritylimidazole
SMILESC(=C/[C@@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C1CC1)\CCC1CCCCC1
InChIInChI=1S/C37H42N2/c1-5-15-30(16-6-1)17-13-14-18-32(31-25-26-31)27-36-28-39(29-38-36)37(33-19-7-2-8-20-33,34-21-9-3-10-22-34)35-23-11-4-12-24-35/h2-4,7-12,14,18-24,28-32H,1,5-6,13,15-17,25-27H2/b18-14+/t32-/m0/s1
InChIKeyWXRUXKTZMGBYSD-MQWMGDAPSA-N
MW514.76 g/mol
LogP9.21
Rot. Bonds11

About 4-[(E,2S)-6-cyclohexyl-2-cyclopropylhex-3-enyl]-1-tritylimidazole

4-[(E,2S)-6-cyclohexyl-2-cyclopropylhex-3-enyl]-1-tritylimidazole (PubChem CID 22875205) has the molecular formula C37H42N2 and a molecular weight of 514.76 g/mol. Its IUPAC name is 4-[(E,2S)-6-cyclohexyl-2-cyclopropylhex-3-enyl]-1-tritylimidazole.

Molecular Properties

Compound Name4-[(E,2S)-6-cyclohexyl-2-cyclopropylhex-3-enyl]-1-tritylimidazole
PubChem CID22875205
Molecular FormulaC37H42N2
Molecular Weight514.76 g/mol
Exact Mass514.33
IUPAC Name4-[(E,2S)-6-cyclohexyl-2-cyclopropylhex-3-enyl]-1-tritylimidazole
SMILESC(=C/[C@@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C1CC1)\CCC1CCCCC1
InChIInChI=1S/C37H42N2/c1-5-15-30(16-6-1)17-13-14-18-32(31-25-26-31)27-36-28-39(29-38-36)37(33-19-7-2-8-20-33,34-21-9-3-10-22-34)35-23-11-4-12-24-35/h2-4,7-12,14,18-24,28-32H,1,5-6,13,15-17,25-27H2/b18-14+/t32-/m0/s1
InChIKeyWXRUXKTZMGBYSD-MQWMGDAPSA-N
XLogP9.21
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.76
LogP ≤ 59.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-6-cyclohexyl-2-cyclopropylhex-3-enyl]-1-tritylimidazole
CID 19593147
(2S)-2-amino-N-(cyclohexylmethyl)-3-(1-tritylimidazol-4-yl)propanamide
CID 50942333
5-[(Z)-6-cyclohexyl-2-cyclopropylhex-3-enyl]-1H-imidazole
CID 70189592
3-[benzyl(formyl)amino]-N-(cyclohexylmethyl)-2-oxo-4-(1-tritylimidazol-4-yl)butanamide
CID 134349199
1-(1-tritylimidazol-4-yl)propan-2-ol
CID 139755618
4-(chloromethyl)-1-tritylimidazole
CID 2763176
(2S)-2-(methylamino)-3-(1-tritylimidazol-4-yl)propanoic acid
CID 71173435
9H-fluoren-9-ylmethyl N-[(2S)-1-(cyclohexylmethylamino)-1-oxo-3-(1-tritylimidazol-4-yl)propan-2-yl]carbamate
CID 50941954
2-(1-tritylimidazol-4-yl)acetaldehyde
CID 22254261
N-[(1-tritylimidazol-4-yl)methyl]propan-2-amine
CID 70043389
[1-oxo-3-(1-tritylimidazol-4-yl)propan-2-yl]carbamic acid
CID 154197289
(2R)-2-acetamido-3-(1-tritylimidazol-4-yl)propanoic acid
CID 98008916

Frequently Asked Questions

What is the IUPAC name of 4-[(E,2S)-6-cyclohexyl-2-cyclopropylhex-3-enyl]-1-tritylimidazole?
The IUPAC name of 4-[(E,2S)-6-cyclohexyl-2-cyclopropylhex-3-enyl]-1-tritylimidazole (CID 22875205) is 4-[(E,2S)-6-cyclohexyl-2-cyclopropylhex-3-enyl]-1-tritylimidazole.
What is the SMILES notation for 4-[(E,2S)-6-cyclohexyl-2-cyclopropylhex-3-enyl]-1-tritylimidazole?
The canonical SMILES for 4-[(E,2S)-6-cyclohexyl-2-cyclopropylhex-3-enyl]-1-tritylimidazole is C(=C/[C@@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C1CC1)\CCC1CCCCC1.
What is the InChIKey of 4-[(E,2S)-6-cyclohexyl-2-cyclopropylhex-3-enyl]-1-tritylimidazole?
The InChIKey is WXRUXKTZMGBYSD-MQWMGDAPSA-N. The full InChI is InChI=1S/C37H42N2/c1-5-15-30(16-6-1)17-13-14-18-32(31-25-26-31)27-36-28-39(29-38-36)37(33-19-7-2-8-20-33,34-21-9-3-10-22-34)35-23-11-4-12-24-35/h2-4,7-12,14,18-24,28-32H,1,5-6,13,15-17,25-27H2/b18-14+/t32-/m0/s1.
What are the key properties of 4-[(E,2S)-6-cyclohexyl-2-cyclopropylhex-3-enyl]-1-tritylimidazole?
4-[(E,2S)-6-cyclohexyl-2-cyclopropylhex-3-enyl]-1-tritylimidazole has a molecular weight of 514.76 g/mol, XLogP of 9.21, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E,2S)-6-cyclohexyl-2-cyclopropylhex-3-enyl]-1-tritylimidazole is sourced from PubChem (CID 22875205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).