1-[4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-[4-[(4-trimethoxysilylphenyl)carbamoylamino]phenyl]-1H-imidazol-5-yl]phenyl]-3-(4-trimethoxysilylphenyl)urea

C49H60N6O9Si2 — CID 135977604

IUPAC1-[4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-[4-[(4-trimethoxysilylphenyl)carbamoylamino]phenyl]-1H-imidazol-5-yl]phenyl]-3-(4-trimethoxysilylphenyl)urea
SMILESCO[Si](OC)(OC)c1ccc(NC(=O)Nc2ccc(-c3nc(-c4cc(C(C)(C)C)c(O)c(C(C)(C)C)c4)[nH]c3-c3ccc(NC(=O)Nc4ccc([Si](OC)(OC)OC)cc4)cc3)cc2)cc1
InChIInChI=1S/C49H60N6O9Si2/c1-48(2,3)40-29-33(30-41(44(40)56)49(4,5)6)45-54-42(31-13-17-34(18-14-31)50-46(57)52-36-21-25-38(26-22-36)65(59-7,60-8)61-9)43(55-45)32-15-19-35(20-16-32)51-47(58)53-37-23-27-39(28-24-37)66(62-10,63-11)64-12/h13-30,56H,1-12H3,(H,54,55)(H2,50,52,57)(H2,51,53,58)
InChIKeyVFLWERBSWOYUEA-UHFFFAOYSA-N
MW933.22 g/mol
LogP9.17
Rot. Bonds15

About 1-[4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-[4-[(4-trimethoxysilylphenyl)carbamoylamino]phenyl]-1H-imidazol-5-yl]phenyl]-3-(4-trimethoxysilylphenyl)urea

1-[4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-[4-[(4-trimethoxysilylphenyl)carbamoylamino]phenyl]-1H-imidazol-5-yl]phenyl]-3-(4-trimethoxysilylphenyl)urea (PubChem CID 135977604) has the molecular formula C49H60N6O9Si2 and a molecular weight of 933.22 g/mol. Its IUPAC name is 1-[4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-[4-[(4-trimethoxysilylphenyl)carbamoylamino]phenyl]-1H-imidazol-5-yl]phenyl]-3-(4-trimethoxysilylphenyl)urea.

Molecular Properties

Compound Name1-[4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-[4-[(4-trimethoxysilylphenyl)carbamoylamino]phenyl]-1H-imidazol-5-yl]phenyl]-3-(4-trimethoxysilylphenyl)urea
PubChem CID135977604
Molecular FormulaC49H60N6O9Si2
Molecular Weight933.22 g/mol
Exact Mass932.40
IUPAC Name1-[4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-[4-[(4-trimethoxysilylphenyl)carbamoylamino]phenyl]-1H-imidazol-5-yl]phenyl]-3-(4-trimethoxysilylphenyl)urea
SMILESCO[Si](OC)(OC)c1ccc(NC(=O)Nc2ccc(-c3nc(-c4cc(C(C)(C)C)c(O)c(C(C)(C)C)c4)[nH]c3-c3ccc(NC(=O)Nc4ccc([Si](OC)(OC)OC)cc4)cc3)cc2)cc1
InChIInChI=1S/C49H60N6O9Si2/c1-48(2,3)40-29-33(30-41(44(40)56)49(4,5)6)45-54-42(31-13-17-34(18-14-31)50-46(57)52-36-21-25-38(26-22-36)65(59-7,60-8)61-9)43(55-45)32-15-19-35(20-16-32)51-47(58)53-37-23-27-39(28-24-37)66(62-10,63-11)64-12/h13-30,56H,1-12H3,(H,54,55)(H2,50,52,57)(H2,51,53,58)
InChIKeyVFLWERBSWOYUEA-UHFFFAOYSA-N
XLogP9.17
TPSA186.55 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500933.22
LogP ≤ 59.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_A(19)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-[4-[(4-trimethoxysilylphenyl)carbamoylamino]phenyl]-1H-imidazol-5-yl]phenyl]-3-(4-trimethoxysilylphenyl)urea?
The IUPAC name of 1-[4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-[4-[(4-trimethoxysilylphenyl)carbamoylamino]phenyl]-1H-imidazol-5-yl]phenyl]-3-(4-trimethoxysilylphenyl)urea (CID 135977604) is 1-[4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-[4-[(4-trimethoxysilylphenyl)carbamoylamino]phenyl]-1H-imidazol-5-yl]phenyl]-3-(4-trimethoxysilylphenyl)urea.
What is the SMILES notation for 1-[4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-[4-[(4-trimethoxysilylphenyl)carbamoylamino]phenyl]-1H-imidazol-5-yl]phenyl]-3-(4-trimethoxysilylphenyl)urea?
The canonical SMILES for 1-[4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-[4-[(4-trimethoxysilylphenyl)carbamoylamino]phenyl]-1H-imidazol-5-yl]phenyl]-3-(4-trimethoxysilylphenyl)urea is CO[Si](OC)(OC)c1ccc(NC(=O)Nc2ccc(-c3nc(-c4cc(C(C)(C)C)c(O)c(C(C)(C)C)c4)[nH]c3-c3ccc(NC(=O)Nc4ccc([Si](OC)(OC)OC)cc4)cc3)cc2)cc1.
What is the InChIKey of 1-[4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-[4-[(4-trimethoxysilylphenyl)carbamoylamino]phenyl]-1H-imidazol-5-yl]phenyl]-3-(4-trimethoxysilylphenyl)urea?
The InChIKey is VFLWERBSWOYUEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H60N6O9Si2/c1-48(2,3)40-29-33(30-41(44(40)56)49(4,5)6)45-54-42(31-13-17-34(18-14-31)50-46(57)52-36-21-25-38(26-22-36)65(59-7,60-8)61-9)43(55-45)32-15-19-35(20-16-32)51-47(58)53-37-23-27-39(28-24-37)66(62-10,63-11)64-12/h13-30,56H,1-12H3,(H,54,55)(H2,50,52,57)(H2,51,53,58).
What are the key properties of 1-[4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-[4-[(4-trimethoxysilylphenyl)carbamoylamino]phenyl]-1H-imidazol-5-yl]phenyl]-3-(4-trimethoxysilylphenyl)urea?
1-[4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-[4-[(4-trimethoxysilylphenyl)carbamoylamino]phenyl]-1H-imidazol-5-yl]phenyl]-3-(4-trimethoxysilylphenyl)urea has a molecular weight of 933.22 g/mol, XLogP of 9.17, 15 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-[4-[(4-trimethoxysilylphenyl)carbamoylamino]phenyl]-1H-imidazol-5-yl]phenyl]-3-(4-trimethoxysilylphenyl)urea is sourced from PubChem (CID 135977604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).