bis(3-[3,5-ditert-butyl-4-(2-methylpropoxy)phenyl]-1-(1H-pyrrol-2-yl)propan-1-one);3-(3,5-ditert-butylphenyl)-1-(1H-pyrrol-2-yl)propan-1-one

C71H103N3O5 — CID 145123787

IUPACbis(3-[3,5-ditert-butyl-4-(2-methylpropoxy)phenyl]-1-(1H-pyrrol-2-yl)propan-1-one);3-(3,5-ditert-butylphenyl)-1-(1H-pyrrol-2-yl)propan-1-one
SMILESCC(C)(C)c1cc(CCC(=O)c2ccc[nH]2)cc(C(C)(C)C)c1.CC(C)COc1c(C(C)(C)C)cc(CCC(=O)c2ccc[nH]2)cc1C(C)(C)C.CC(C)COc1c(C(C)(C)C)cc(CCC(=O)c2ccc[nH]2)cc1C(C)(C)C
InChIInChI=1S/2C25H37NO2.C21H29NO/c2*1-17(2)16-28-23-19(24(3,4)5)14-18(15-20(23)25(6,7)8)11-12-22(27)21-10-9-13-26-21;1-20(2,3)16-12-15(13-17(14-16)21(4,5)6)9-10-19(23)18-8-7-11-22-18/h2*9-10,13-15,17,26H,11-12,16H2,1-8H3;7-8,11-14,22H,9-10H2,1-6H3
InChIKeyARSUIGBILOFRNZ-UHFFFAOYSA-N
MW1078.62 g/mol
LogP18.35
Rot. Bonds18

About bis(3-[3,5-ditert-butyl-4-(2-methylpropoxy)phenyl]-1-(1H-pyrrol-2-yl)propan-1-one);3-(3,5-ditert-butylphenyl)-1-(1H-pyrrol-2-yl)propan-1-one

bis(3-[3,5-ditert-butyl-4-(2-methylpropoxy)phenyl]-1-(1H-pyrrol-2-yl)propan-1-one);3-(3,5-ditert-butylphenyl)-1-(1H-pyrrol-2-yl)propan-1-one (PubChem CID 145123787) has the molecular formula C71H103N3O5 and a molecular weight of 1078.62 g/mol. Its IUPAC name is bis(3-[3,5-ditert-butyl-4-(2-methylpropoxy)phenyl]-1-(1H-pyrrol-2-yl)propan-1-one);3-(3,5-ditert-butylphenyl)-1-(1H-pyrrol-2-yl)propan-1-one.

Molecular Properties

Compound Namebis(3-[3,5-ditert-butyl-4-(2-methylpropoxy)phenyl]-1-(1H-pyrrol-2-yl)propan-1-one);3-(3,5-ditert-butylphenyl)-1-(1H-pyrrol-2-yl)propan-1-one
PubChem CID145123787
Molecular FormulaC71H103N3O5
Molecular Weight1078.62 g/mol
Exact Mass1077.79
IUPAC Namebis(3-[3,5-ditert-butyl-4-(2-methylpropoxy)phenyl]-1-(1H-pyrrol-2-yl)propan-1-one);3-(3,5-ditert-butylphenyl)-1-(1H-pyrrol-2-yl)propan-1-one
SMILESCC(C)(C)c1cc(CCC(=O)c2ccc[nH]2)cc(C(C)(C)C)c1.CC(C)COc1c(C(C)(C)C)cc(CCC(=O)c2ccc[nH]2)cc1C(C)(C)C.CC(C)COc1c(C(C)(C)C)cc(CCC(=O)c2ccc[nH]2)cc1C(C)(C)C
InChIInChI=1S/2C25H37NO2.C21H29NO/c2*1-17(2)16-28-23-19(24(3,4)5)14-18(15-20(23)25(6,7)8)11-12-22(27)21-10-9-13-26-21;1-20(2,3)16-12-15(13-17(14-16)21(4,5)6)9-10-19(23)18-8-7-11-22-18/h2*9-10,13-15,17,26H,11-12,16H2,1-8H3;7-8,11-14,22H,9-10H2,1-6H3
InChIKeyARSUIGBILOFRNZ-UHFFFAOYSA-N
XLogP18.35
TPSA117.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001078.62
LogP ≤ 518.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of bis(3-[3,5-ditert-butyl-4-(2-methylpropoxy)phenyl]-1-(1H-pyrrol-2-yl)propan-1-one);3-(3,5-ditert-butylphenyl)-1-(1H-pyrrol-2-yl)propan-1-one?
The IUPAC name of bis(3-[3,5-ditert-butyl-4-(2-methylpropoxy)phenyl]-1-(1H-pyrrol-2-yl)propan-1-one);3-(3,5-ditert-butylphenyl)-1-(1H-pyrrol-2-yl)propan-1-one (CID 145123787) is bis(3-[3,5-ditert-butyl-4-(2-methylpropoxy)phenyl]-1-(1H-pyrrol-2-yl)propan-1-one);3-(3,5-ditert-butylphenyl)-1-(1H-pyrrol-2-yl)propan-1-one.
What is the SMILES notation for bis(3-[3,5-ditert-butyl-4-(2-methylpropoxy)phenyl]-1-(1H-pyrrol-2-yl)propan-1-one);3-(3,5-ditert-butylphenyl)-1-(1H-pyrrol-2-yl)propan-1-one?
The canonical SMILES for bis(3-[3,5-ditert-butyl-4-(2-methylpropoxy)phenyl]-1-(1H-pyrrol-2-yl)propan-1-one);3-(3,5-ditert-butylphenyl)-1-(1H-pyrrol-2-yl)propan-1-one is CC(C)(C)c1cc(CCC(=O)c2ccc[nH]2)cc(C(C)(C)C)c1.CC(C)COc1c(C(C)(C)C)cc(CCC(=O)c2ccc[nH]2)cc1C(C)(C)C.CC(C)COc1c(C(C)(C)C)cc(CCC(=O)c2ccc[nH]2)cc1C(C)(C)C.
What is the InChIKey of bis(3-[3,5-ditert-butyl-4-(2-methylpropoxy)phenyl]-1-(1H-pyrrol-2-yl)propan-1-one);3-(3,5-ditert-butylphenyl)-1-(1H-pyrrol-2-yl)propan-1-one?
The InChIKey is ARSUIGBILOFRNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H37NO2.C21H29NO/c2*1-17(2)16-28-23-19(24(3,4)5)14-18(15-20(23)25(6,7)8)11-12-22(27)21-10-9-13-26-21;1-20(2,3)16-12-15(13-17(14-16)21(4,5)6)9-10-19(23)18-8-7-11-22-18/h2*9-10,13-15,17,26H,11-12,16H2,1-8H3;7-8,11-14,22H,9-10H2,1-6H3.
What are the key properties of bis(3-[3,5-ditert-butyl-4-(2-methylpropoxy)phenyl]-1-(1H-pyrrol-2-yl)propan-1-one);3-(3,5-ditert-butylphenyl)-1-(1H-pyrrol-2-yl)propan-1-one?
bis(3-[3,5-ditert-butyl-4-(2-methylpropoxy)phenyl]-1-(1H-pyrrol-2-yl)propan-1-one);3-(3,5-ditert-butylphenyl)-1-(1H-pyrrol-2-yl)propan-1-one has a molecular weight of 1078.62 g/mol, XLogP of 18.35, 18 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-[3,5-ditert-butyl-4-(2-methylpropoxy)phenyl]-1-(1H-pyrrol-2-yl)propan-1-one);3-(3,5-ditert-butylphenyl)-1-(1H-pyrrol-2-yl)propan-1-one is sourced from PubChem (CID 145123787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).