bis(1-tert-butyl-2,5-dimethylpyrrole);N-tert-butyl-2-methyl-N-propan-2-ylpropan-2-amine;1-tert-butylpyrrole;N-phenyl-N-propan-2-ylaniline;2,2,6,6-tetramethyl-1-propan-2-ylpiperidine

C66H114N6 — CID 158717351

IUPACbis(1-tert-butyl-2,5-dimethylpyrrole);N-tert-butyl-2-methyl-N-propan-2-ylpropan-2-amine;1-tert-butylpyrrole;N-phenyl-N-propan-2-ylaniline;2,2,6,6-tetramethyl-1-propan-2-ylpiperidine
SMILESCC(C)(C)n1cccc1.CC(C)N(C(C)(C)C)C(C)(C)C.CC(C)N(c1ccccc1)c1ccccc1.CC(C)N1C(C)(C)CCCC1(C)C.Cc1ccc(C)n1C(C)(C)C.Cc1ccc(C)n1C(C)(C)C
InChIInChI=1S/C15H17N.C12H25N.C11H25N.2C10H17N.C8H13N/c1-13(2)16(14-9-5-3-6-10-14)15-11-7-4-8-12-15;1-10(2)13-11(3,4)8-7-9-12(13,5)6;1-9(2)12(10(3,4)5)11(6,7)8;2*1-8-6-7-9(2)11(8)10(3,4)5;1-8(2,3)9-6-4-5-7-9/h3-13H,1-2H3;10H,7-9H2,1-6H3;9H,1-8H3;2*6-7H,1-5H3;4-7H,1-3H3
InChIKeyIJMAZVAIJYUAJK-UHFFFAOYSA-N
MW991.68 g/mol
LogP18.93
Rot. Bonds5

About bis(1-tert-butyl-2,5-dimethylpyrrole);N-tert-butyl-2-methyl-N-propan-2-ylpropan-2-amine;1-tert-butylpyrrole;N-phenyl-N-propan-2-ylaniline;2,2,6,6-tetramethyl-1-propan-2-ylpiperidine

bis(1-tert-butyl-2,5-dimethylpyrrole);N-tert-butyl-2-methyl-N-propan-2-ylpropan-2-amine;1-tert-butylpyrrole;N-phenyl-N-propan-2-ylaniline;2,2,6,6-tetramethyl-1-propan-2-ylpiperidine (PubChem CID 158717351) has the molecular formula C66H114N6 and a molecular weight of 991.68 g/mol. Its IUPAC name is bis(1-tert-butyl-2,5-dimethylpyrrole);N-tert-butyl-2-methyl-N-propan-2-ylpropan-2-amine;1-tert-butylpyrrole;N-phenyl-N-propan-2-ylaniline;2,2,6,6-tetramethyl-1-propan-2-ylpiperidine.

Molecular Properties

Compound Namebis(1-tert-butyl-2,5-dimethylpyrrole);N-tert-butyl-2-methyl-N-propan-2-ylpropan-2-amine;1-tert-butylpyrrole;N-phenyl-N-propan-2-ylaniline;2,2,6,6-tetramethyl-1-propan-2-ylpiperidine
PubChem CID158717351
Molecular FormulaC66H114N6
Molecular Weight991.68 g/mol
Exact Mass990.91
IUPAC Namebis(1-tert-butyl-2,5-dimethylpyrrole);N-tert-butyl-2-methyl-N-propan-2-ylpropan-2-amine;1-tert-butylpyrrole;N-phenyl-N-propan-2-ylaniline;2,2,6,6-tetramethyl-1-propan-2-ylpiperidine
SMILESCC(C)(C)n1cccc1.CC(C)N(C(C)(C)C)C(C)(C)C.CC(C)N(c1ccccc1)c1ccccc1.CC(C)N1C(C)(C)CCCC1(C)C.Cc1ccc(C)n1C(C)(C)C.Cc1ccc(C)n1C(C)(C)C
InChIInChI=1S/C15H17N.C12H25N.C11H25N.2C10H17N.C8H13N/c1-13(2)16(14-9-5-3-6-10-14)15-11-7-4-8-12-15;1-10(2)13-11(3,4)8-7-9-12(13,5)6;1-9(2)12(10(3,4)5)11(6,7)8;2*1-8-6-7-9(2)11(8)10(3,4)5;1-8(2,3)9-6-4-5-7-9/h3-13H,1-2H3;10H,7-9H2,1-6H3;9H,1-8H3;2*6-7H,1-5H3;4-7H,1-3H3
InChIKeyIJMAZVAIJYUAJK-UHFFFAOYSA-N
XLogP18.93
TPSA24.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500991.68
LogP ≤ 518.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze bis(1-tert-butyl-2,5-dimethylpyrrole);N-tert-butyl-2-methyl-N-propan-2-ylpropan-2-amine;1-tert-butylpyrrole;N-phenyl-N-propan-2-ylaniline;2,2,6,6-tetramethyl-1-propan-2-ylpiperidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tetrakis(N-methyl-4-pyridiniumyl)porphine manganese(III) complex
CID 5486195
1-Pentyl-3-[(1-pentylindol-1-ium-3-ylidene)-(1-pentylindol-3-yl)methyl]indole
CID 52948379
3,3'-(2-pyridinylmethylene)bis(1-methyl-1H-indole)
CID 2948951
ZINC;5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-(1-methylpyridin-4-ylidene)porphyrin-22-ide
CID 5489106
3,6-bis[(E)-2-(1-methylpyrrol-2-yl)ethenyl]-4-phenylpyridazine
CID 71455665
1-Methyl-2-[1-methyl-5-[1-methyl-5-(1-methylpyrrol-2-yl)pyrrol-2-yl]pyrrol-2-yl]-5-phenylpyrrole
CID 155565853
Pyridinium, 1,1a(2),1a(2)a(2)-(1,3,5-benzenetriyltri-5,1-pentanediyl)tris[3-[(2S)-1-methyl-2-pyrrolidinyl]-, bromide (1:3)
CID 23729213
3-[(2S)-1-methylpyrrolidin-2-yl]-1-[4-[4-[4-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]butyl]phenyl]butyl]pyridin-1-ium dibromide
CID 44435520
3-(1-Methylpyrrolidin-2-yl)-1-[3-[4-[4-[3-[3-(1-methylpyrrolidin-2-yl)pyridin-1-ium-1-yl]propyl]phenyl]phenyl]propyl]pyridin-1-ium dibromide
CID 46231881
4-[4-(2,5-dimethyl-1H-pyrrol-1-yl)benzyl]pyridine
CID 804638
Gold-tetramethylpyridiumylporphyrin
CID 5743153
Tetrakis(N-methyl-4-pyridinium)yl-porphine iron(III) complex
CID 151645

Frequently Asked Questions

What is the IUPAC name of bis(1-tert-butyl-2,5-dimethylpyrrole);N-tert-butyl-2-methyl-N-propan-2-ylpropan-2-amine;1-tert-butylpyrrole;N-phenyl-N-propan-2-ylaniline;2,2,6,6-tetramethyl-1-propan-2-ylpiperidine?
The IUPAC name of bis(1-tert-butyl-2,5-dimethylpyrrole);N-tert-butyl-2-methyl-N-propan-2-ylpropan-2-amine;1-tert-butylpyrrole;N-phenyl-N-propan-2-ylaniline;2,2,6,6-tetramethyl-1-propan-2-ylpiperidine (CID 158717351) is bis(1-tert-butyl-2,5-dimethylpyrrole);N-tert-butyl-2-methyl-N-propan-2-ylpropan-2-amine;1-tert-butylpyrrole;N-phenyl-N-propan-2-ylaniline;2,2,6,6-tetramethyl-1-propan-2-ylpiperidine.
What is the SMILES notation for bis(1-tert-butyl-2,5-dimethylpyrrole);N-tert-butyl-2-methyl-N-propan-2-ylpropan-2-amine;1-tert-butylpyrrole;N-phenyl-N-propan-2-ylaniline;2,2,6,6-tetramethyl-1-propan-2-ylpiperidine?
The canonical SMILES for bis(1-tert-butyl-2,5-dimethylpyrrole);N-tert-butyl-2-methyl-N-propan-2-ylpropan-2-amine;1-tert-butylpyrrole;N-phenyl-N-propan-2-ylaniline;2,2,6,6-tetramethyl-1-propan-2-ylpiperidine is CC(C)(C)n1cccc1.CC(C)N(C(C)(C)C)C(C)(C)C.CC(C)N(c1ccccc1)c1ccccc1.CC(C)N1C(C)(C)CCCC1(C)C.Cc1ccc(C)n1C(C)(C)C.Cc1ccc(C)n1C(C)(C)C.
What is the InChIKey of bis(1-tert-butyl-2,5-dimethylpyrrole);N-tert-butyl-2-methyl-N-propan-2-ylpropan-2-amine;1-tert-butylpyrrole;N-phenyl-N-propan-2-ylaniline;2,2,6,6-tetramethyl-1-propan-2-ylpiperidine?
The InChIKey is IJMAZVAIJYUAJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N.C12H25N.C11H25N.2C10H17N.C8H13N/c1-13(2)16(14-9-5-3-6-10-14)15-11-7-4-8-12-15;1-10(2)13-11(3,4)8-7-9-12(13,5)6;1-9(2)12(10(3,4)5)11(6,7)8;2*1-8-6-7-9(2)11(8)10(3,4)5;1-8(2,3)9-6-4-5-7-9/h3-13H,1-2H3;10H,7-9H2,1-6H3;9H,1-8H3;2*6-7H,1-5H3;4-7H,1-3H3.
What are the key properties of bis(1-tert-butyl-2,5-dimethylpyrrole);N-tert-butyl-2-methyl-N-propan-2-ylpropan-2-amine;1-tert-butylpyrrole;N-phenyl-N-propan-2-ylaniline;2,2,6,6-tetramethyl-1-propan-2-ylpiperidine?
bis(1-tert-butyl-2,5-dimethylpyrrole);N-tert-butyl-2-methyl-N-propan-2-ylpropan-2-amine;1-tert-butylpyrrole;N-phenyl-N-propan-2-ylaniline;2,2,6,6-tetramethyl-1-propan-2-ylpiperidine has a molecular weight of 991.68 g/mol, XLogP of 18.93, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-tert-butyl-2,5-dimethylpyrrole);N-tert-butyl-2-methyl-N-propan-2-ylpropan-2-amine;1-tert-butylpyrrole;N-phenyl-N-propan-2-ylaniline;2,2,6,6-tetramethyl-1-propan-2-ylpiperidine is sourced from PubChem (CID 158717351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).