1-[4-[2-(3,5-dibenzhydryl-4-hydroxyphenyl)-4-[4-(2-triethoxysilylethylcarbamoylamino)phenyl]-1H-imidazol-5-yl]phenyl]-3-(2-triethoxysilylethyl)urea

C65H76N6O9Si2 — CID 135977619

IUPAC1-[4-[2-(3,5-dibenzhydryl-4-hydroxyphenyl)-4-[4-(2-triethoxysilylethylcarbamoylamino)phenyl]-1H-imidazol-5-yl]phenyl]-3-(2-triethoxysilylethyl)urea
SMILESCCO[Si](CCNC(=O)Nc1ccc(-c2nc(-c3cc(C(c4ccccc4)c4ccccc4)c(O)c(C(c4ccccc4)c4ccccc4)c3)[nH]c2-c2ccc(NC(=O)NCC[Si](OCC)(OCC)OCC)cc2)cc1)(OCC)OCC
InChIInChI=1S/C65H76N6O9Si2/c1-7-75-81(76-8-2,77-9-3)43-41-66-64(73)68-54-37-33-51(34-38-54)60-61(52-35-39-55(40-36-52)69-65(74)67-42-44-82(78-10-4,79-11-5)80-12-6)71-63(70-60)53-45-56(58(47-25-17-13-18-26-47)48-27-19-14-20-28-48)62(72)57(46-53)59(49-29-21-15-22-30-49)50-31-23-16-24-32-50/h13-40,45-46,58-59,72H,7-12,41-44H2,1-6H3,(H,70,71)(H2,66,68,73)(H2,67,69,74)
InChIKeyOCGRVZNTYNITGB-UHFFFAOYSA-N
MW1141.53 g/mol
LogP13.82
Rot. Bonds29

About 1-[4-[2-(3,5-dibenzhydryl-4-hydroxyphenyl)-4-[4-(2-triethoxysilylethylcarbamoylamino)phenyl]-1H-imidazol-5-yl]phenyl]-3-(2-triethoxysilylethyl)urea

1-[4-[2-(3,5-dibenzhydryl-4-hydroxyphenyl)-4-[4-(2-triethoxysilylethylcarbamoylamino)phenyl]-1H-imidazol-5-yl]phenyl]-3-(2-triethoxysilylethyl)urea (PubChem CID 135977619) has the molecular formula C65H76N6O9Si2 and a molecular weight of 1141.53 g/mol. Its IUPAC name is 1-[4-[2-(3,5-dibenzhydryl-4-hydroxyphenyl)-4-[4-(2-triethoxysilylethylcarbamoylamino)phenyl]-1H-imidazol-5-yl]phenyl]-3-(2-triethoxysilylethyl)urea.

Molecular Properties

Compound Name1-[4-[2-(3,5-dibenzhydryl-4-hydroxyphenyl)-4-[4-(2-triethoxysilylethylcarbamoylamino)phenyl]-1H-imidazol-5-yl]phenyl]-3-(2-triethoxysilylethyl)urea
PubChem CID135977619
Molecular FormulaC65H76N6O9Si2
Molecular Weight1141.53 g/mol
Exact Mass1140.52
IUPAC Name1-[4-[2-(3,5-dibenzhydryl-4-hydroxyphenyl)-4-[4-(2-triethoxysilylethylcarbamoylamino)phenyl]-1H-imidazol-5-yl]phenyl]-3-(2-triethoxysilylethyl)urea
SMILESCCO[Si](CCNC(=O)Nc1ccc(-c2nc(-c3cc(C(c4ccccc4)c4ccccc4)c(O)c(C(c4ccccc4)c4ccccc4)c3)[nH]c2-c2ccc(NC(=O)NCC[Si](OCC)(OCC)OCC)cc2)cc1)(OCC)OCC
InChIInChI=1S/C65H76N6O9Si2/c1-7-75-81(76-8-2,77-9-3)43-41-66-64(73)68-54-37-33-51(34-38-54)60-61(52-35-39-55(40-36-52)69-65(74)67-42-44-82(78-10-4,79-11-5)80-12-6)71-63(70-60)53-45-56(58(47-25-17-13-18-26-47)48-27-19-14-20-28-48)62(72)57(46-53)59(49-29-21-15-22-30-49)50-31-23-16-24-32-50/h13-40,45-46,58-59,72H,7-12,41-44H2,1-6H3,(H,70,71)(H2,66,68,73)(H2,67,69,74)
InChIKeyOCGRVZNTYNITGB-UHFFFAOYSA-N
XLogP13.82
TPSA186.55 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds29
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001141.53
LogP ≤ 513.82
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'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(3,5-dibenzhydryl-4-hydroxyphenyl)-4-[4-(2-triethoxysilylethylcarbamoylamino)phenyl]-1H-imidazol-5-yl]phenyl]-3-(2-triethoxysilylethyl)urea?
The IUPAC name of 1-[4-[2-(3,5-dibenzhydryl-4-hydroxyphenyl)-4-[4-(2-triethoxysilylethylcarbamoylamino)phenyl]-1H-imidazol-5-yl]phenyl]-3-(2-triethoxysilylethyl)urea (CID 135977619) is 1-[4-[2-(3,5-dibenzhydryl-4-hydroxyphenyl)-4-[4-(2-triethoxysilylethylcarbamoylamino)phenyl]-1H-imidazol-5-yl]phenyl]-3-(2-triethoxysilylethyl)urea.
What is the SMILES notation for 1-[4-[2-(3,5-dibenzhydryl-4-hydroxyphenyl)-4-[4-(2-triethoxysilylethylcarbamoylamino)phenyl]-1H-imidazol-5-yl]phenyl]-3-(2-triethoxysilylethyl)urea?
The canonical SMILES for 1-[4-[2-(3,5-dibenzhydryl-4-hydroxyphenyl)-4-[4-(2-triethoxysilylethylcarbamoylamino)phenyl]-1H-imidazol-5-yl]phenyl]-3-(2-triethoxysilylethyl)urea is CCO[Si](CCNC(=O)Nc1ccc(-c2nc(-c3cc(C(c4ccccc4)c4ccccc4)c(O)c(C(c4ccccc4)c4ccccc4)c3)[nH]c2-c2ccc(NC(=O)NCC[Si](OCC)(OCC)OCC)cc2)cc1)(OCC)OCC.
What is the InChIKey of 1-[4-[2-(3,5-dibenzhydryl-4-hydroxyphenyl)-4-[4-(2-triethoxysilylethylcarbamoylamino)phenyl]-1H-imidazol-5-yl]phenyl]-3-(2-triethoxysilylethyl)urea?
The InChIKey is OCGRVZNTYNITGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H76N6O9Si2/c1-7-75-81(76-8-2,77-9-3)43-41-66-64(73)68-54-37-33-51(34-38-54)60-61(52-35-39-55(40-36-52)69-65(74)67-42-44-82(78-10-4,79-11-5)80-12-6)71-63(70-60)53-45-56(58(47-25-17-13-18-26-47)48-27-19-14-20-28-48)62(72)57(46-53)59(49-29-21-15-22-30-49)50-31-23-16-24-32-50/h13-40,45-46,58-59,72H,7-12,41-44H2,1-6H3,(H,70,71)(H2,66,68,73)(H2,67,69,74).
What are the key properties of 1-[4-[2-(3,5-dibenzhydryl-4-hydroxyphenyl)-4-[4-(2-triethoxysilylethylcarbamoylamino)phenyl]-1H-imidazol-5-yl]phenyl]-3-(2-triethoxysilylethyl)urea?
1-[4-[2-(3,5-dibenzhydryl-4-hydroxyphenyl)-4-[4-(2-triethoxysilylethylcarbamoylamino)phenyl]-1H-imidazol-5-yl]phenyl]-3-(2-triethoxysilylethyl)urea has a molecular weight of 1141.53 g/mol, XLogP of 13.82, 29 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-dibenzhydryl-4-hydroxyphenyl)-4-[4-(2-triethoxysilylethylcarbamoylamino)phenyl]-1H-imidazol-5-yl]phenyl]-3-(2-triethoxysilylethyl)urea is sourced from PubChem (CID 135977619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).