[4-[4,5-bis[4-(dimethylamino)phenyl]-1H-imidazol-2-yl]-2,6-dimethylphenyl] N-phenylcarbamate;[4-[4,5-bis(4-hydroxyphenyl)-1H-imidazol-2-yl]-2,6-dimethylphenyl] N-methylcarbamate

C59H58N8O6 — CID 123722306

IUPAC[4-[4,5-bis[4-(dimethylamino)phenyl]-1H-imidazol-2-yl]-2,6-dimethylphenyl] N-phenylcarbamate;[4-[4,5-bis(4-hydroxyphenyl)-1H-imidazol-2-yl]-2,6-dimethylphenyl] N-methylcarbamate
SMILESCNC(=O)Oc1c(C)cc(-c2nc(-c3ccc(O)cc3)c(-c3ccc(O)cc3)[nH]2)cc1C.Cc1cc(-c2nc(-c3ccc(N(C)C)cc3)c(-c3ccc(N(C)C)cc3)[nH]2)cc(C)c1OC(=O)Nc1ccccc1
InChIInChI=1S/C34H35N5O2.C25H23N3O4/c1-22-20-26(21-23(2)32(22)41-34(40)35-27-10-8-7-9-11-27)33-36-30(24-12-16-28(17-13-24)38(3)4)31(37-33)25-14-18-29(19-15-25)39(5)6;1-14-12-18(13-15(2)23(14)32-25(31)26-3)24-27-21(16-4-8-19(29)9-5-16)22(28-24)17-6-10-20(30)11-7-17/h7-21H,1-6H3,(H,35,40)(H,36,37);4-13,29-30H,1-3H3,(H,26,31)(H,27,28)
InChIKeyPTZHIJBCAWTNGH-UHFFFAOYSA-N
MW975.16 g/mol
LogP12.93
Rot. Bonds11

About [4-[4,5-bis[4-(dimethylamino)phenyl]-1H-imidazol-2-yl]-2,6-dimethylphenyl] N-phenylcarbamate;[4-[4,5-bis(4-hydroxyphenyl)-1H-imidazol-2-yl]-2,6-dimethylphenyl] N-methylcarbamate

[4-[4,5-bis[4-(dimethylamino)phenyl]-1H-imidazol-2-yl]-2,6-dimethylphenyl] N-phenylcarbamate;[4-[4,5-bis(4-hydroxyphenyl)-1H-imidazol-2-yl]-2,6-dimethylphenyl] N-methylcarbamate (PubChem CID 123722306) has the molecular formula C59H58N8O6 and a molecular weight of 975.16 g/mol. Its IUPAC name is [4-[4,5-bis[4-(dimethylamino)phenyl]-1H-imidazol-2-yl]-2,6-dimethylphenyl] N-phenylcarbamate;[4-[4,5-bis(4-hydroxyphenyl)-1H-imidazol-2-yl]-2,6-dimethylphenyl] N-methylcarbamate.

Molecular Properties

Compound Name[4-[4,5-bis[4-(dimethylamino)phenyl]-1H-imidazol-2-yl]-2,6-dimethylphenyl] N-phenylcarbamate;[4-[4,5-bis(4-hydroxyphenyl)-1H-imidazol-2-yl]-2,6-dimethylphenyl] N-methylcarbamate
PubChem CID123722306
Molecular FormulaC59H58N8O6
Molecular Weight975.16 g/mol
Exact Mass974.45
IUPAC Name[4-[4,5-bis[4-(dimethylamino)phenyl]-1H-imidazol-2-yl]-2,6-dimethylphenyl] N-phenylcarbamate;[4-[4,5-bis(4-hydroxyphenyl)-1H-imidazol-2-yl]-2,6-dimethylphenyl] N-methylcarbamate
SMILESCNC(=O)Oc1c(C)cc(-c2nc(-c3ccc(O)cc3)c(-c3ccc(O)cc3)[nH]2)cc1C.Cc1cc(-c2nc(-c3ccc(N(C)C)cc3)c(-c3ccc(N(C)C)cc3)[nH]2)cc(C)c1OC(=O)Nc1ccccc1
InChIInChI=1S/C34H35N5O2.C25H23N3O4/c1-22-20-26(21-23(2)32(22)41-34(40)35-27-10-8-7-9-11-27)33-36-30(24-12-16-28(17-13-24)38(3)4)31(37-33)25-14-18-29(19-15-25)39(5)6;1-14-12-18(13-15(2)23(14)32-25(31)26-3)24-27-21(16-4-8-19(29)9-5-16)22(28-24)17-6-10-20(30)11-7-17/h7-21H,1-6H3,(H,35,40)(H,36,37);4-13,29-30H,1-3H3,(H,26,31)(H,27,28)
InChIKeyPTZHIJBCAWTNGH-UHFFFAOYSA-N
XLogP12.93
TPSA180.96 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500975.16
LogP ≤ 512.93
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[4-[4-[4-[2-(4-acetamidophenyl)-4-phenyl-1H-imidazol-5-yl]phenoxy]phenyl]-5-phenyl-1H-imidazol-2-yl]phenyl]acetamide
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N-[4-[5-[4-[4-[2-(4-acetamidophenyl)-4-phenyl-1H-imidazol-5-yl]phenoxy]phenyl]-4-phenyl-1H-imidazol-2-yl]phenyl]acetamide
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[4-[4,5-bis[4-(dimethylamino)phenyl]-1H-imidazol-2-yl]-2,6-dimethylphenyl] N-phenylcarbamate
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4-[4-[4-(dimethylamino)phenyl]-2-(4-methoxy-3,5-dimethylphenyl)-1H-imidazol-5-yl]-N,N-dimethylaniline
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[4-[4,5-bis(4-hydroxyphenyl)-1H-imidazol-2-yl]-2,6-dimethylphenyl] N-methylcarbamate
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[4-[4,5-bis[4-(diethylamino)phenyl]-1H-imidazol-2-yl]-2,6-dimethylphenyl] acetate
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1-(4-butylphenyl)-3-[2-[4-(4-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]ethyl]urea
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4-[2-[5-[2-[3-(4,5-diphenyl-1H-imidazol-2-yl)-4-ethylphenyl]ethyl]-2-ethylphenyl]-4-(4-methoxyphenyl)-1H-imidazol-5-yl]phenol
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4-[2-[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]-3-(4-cyanophenyl)-4,5-bis(4-methoxyphenyl)-2H-imidazol-1-yl]benzonitrile
CID 68718621
5-[[4,5-bis[4-(dimethylamino)phenyl]-1H-imidazol-2-yl]sulfanyl]pentyl-heptylcarbamic acid;1-[5-[[4,5-bis[4-(dimethylamino)phenyl]-1H-imidazol-2-yl]sulfanyl]pentyl]-1-heptyl-3-propan-2-ylurea;1-[5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-1-heptyl-3-propan-2-ylurea
CID 88509628

Frequently Asked Questions

What is the IUPAC name of [4-[4,5-bis[4-(dimethylamino)phenyl]-1H-imidazol-2-yl]-2,6-dimethylphenyl] N-phenylcarbamate;[4-[4,5-bis(4-hydroxyphenyl)-1H-imidazol-2-yl]-2,6-dimethylphenyl] N-methylcarbamate?
The IUPAC name of [4-[4,5-bis[4-(dimethylamino)phenyl]-1H-imidazol-2-yl]-2,6-dimethylphenyl] N-phenylcarbamate;[4-[4,5-bis(4-hydroxyphenyl)-1H-imidazol-2-yl]-2,6-dimethylphenyl] N-methylcarbamate (CID 123722306) is [4-[4,5-bis[4-(dimethylamino)phenyl]-1H-imidazol-2-yl]-2,6-dimethylphenyl] N-phenylcarbamate;[4-[4,5-bis(4-hydroxyphenyl)-1H-imidazol-2-yl]-2,6-dimethylphenyl] N-methylcarbamate.
What is the SMILES notation for [4-[4,5-bis[4-(dimethylamino)phenyl]-1H-imidazol-2-yl]-2,6-dimethylphenyl] N-phenylcarbamate;[4-[4,5-bis(4-hydroxyphenyl)-1H-imidazol-2-yl]-2,6-dimethylphenyl] N-methylcarbamate?
The canonical SMILES for [4-[4,5-bis[4-(dimethylamino)phenyl]-1H-imidazol-2-yl]-2,6-dimethylphenyl] N-phenylcarbamate;[4-[4,5-bis(4-hydroxyphenyl)-1H-imidazol-2-yl]-2,6-dimethylphenyl] N-methylcarbamate is CNC(=O)Oc1c(C)cc(-c2nc(-c3ccc(O)cc3)c(-c3ccc(O)cc3)[nH]2)cc1C.Cc1cc(-c2nc(-c3ccc(N(C)C)cc3)c(-c3ccc(N(C)C)cc3)[nH]2)cc(C)c1OC(=O)Nc1ccccc1.
What is the InChIKey of [4-[4,5-bis[4-(dimethylamino)phenyl]-1H-imidazol-2-yl]-2,6-dimethylphenyl] N-phenylcarbamate;[4-[4,5-bis(4-hydroxyphenyl)-1H-imidazol-2-yl]-2,6-dimethylphenyl] N-methylcarbamate?
The InChIKey is PTZHIJBCAWTNGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N5O2.C25H23N3O4/c1-22-20-26(21-23(2)32(22)41-34(40)35-27-10-8-7-9-11-27)33-36-30(24-12-16-28(17-13-24)38(3)4)31(37-33)25-14-18-29(19-15-25)39(5)6;1-14-12-18(13-15(2)23(14)32-25(31)26-3)24-27-21(16-4-8-19(29)9-5-16)22(28-24)17-6-10-20(30)11-7-17/h7-21H,1-6H3,(H,35,40)(H,36,37);4-13,29-30H,1-3H3,(H,26,31)(H,27,28).
What are the key properties of [4-[4,5-bis[4-(dimethylamino)phenyl]-1H-imidazol-2-yl]-2,6-dimethylphenyl] N-phenylcarbamate;[4-[4,5-bis(4-hydroxyphenyl)-1H-imidazol-2-yl]-2,6-dimethylphenyl] N-methylcarbamate?
[4-[4,5-bis[4-(dimethylamino)phenyl]-1H-imidazol-2-yl]-2,6-dimethylphenyl] N-phenylcarbamate;[4-[4,5-bis(4-hydroxyphenyl)-1H-imidazol-2-yl]-2,6-dimethylphenyl] N-methylcarbamate has a molecular weight of 975.16 g/mol, XLogP of 12.93, 11 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4,5-bis[4-(dimethylamino)phenyl]-1H-imidazol-2-yl]-2,6-dimethylphenyl] N-phenylcarbamate;[4-[4,5-bis(4-hydroxyphenyl)-1H-imidazol-2-yl]-2,6-dimethylphenyl] N-methylcarbamate is sourced from PubChem (CID 123722306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).