3-butan-2-yldibenzofuran;4-butan-2-yldibenzothiophene;2-butan-2-ylpyrazine;3-butan-2-ylpyridine;4-butan-2-ylpyridine;ethane;2-methyl-N-phenylbutanamide;phenyl 2,2-dimethylbutanoate;2-phenylethyl 2-methylbutanoate

C104H149N5O6S — CID 157299742

IUPAC3-butan-2-yldibenzofuran;4-butan-2-yldibenzothiophene;2-butan-2-ylpyrazine;3-butan-2-ylpyridine;4-butan-2-ylpyridine;ethane;2-methyl-N-phenylbutanamide;phenyl 2,2-dimethylbutanoate;2-phenylethyl 2-methylbutanoate
SMILESCC.CC.CC.CC.CC.CCC(C)(C)C(=O)Oc1ccccc1.CCC(C)C(=O)Nc1ccccc1.CCC(C)C(=O)OCCc1ccccc1.CCC(C)c1ccc2c(c1)oc1ccccc12.CCC(C)c1cccc2c1sc1ccccc12.CCC(C)c1cccnc1.CCC(C)c1ccncc1.CCC(C)c1cnccn1
InChIInChI=1S/C16H16O.C16H16S.C13H18O2.C12H16O2.C11H15NO.2C9H13N.C8H12N2.5C2H6/c1-3-11(2)12-8-9-14-13-6-4-5-7-15(13)17-16(14)10-12;1-3-11(2)12-8-6-9-14-13-7-4-5-10-15(13)17-16(12)14;1-3-11(2)13(14)15-10-9-12-7-5-4-6-8-12;1-4-12(2,3)11(13)14-10-8-6-5-7-9-10;1-3-9(2)11(13)12-10-7-5-4-6-8-10;1-3-8(2)9-4-6-10-7-5-9;1-3-8(2)9-5-4-6-10-7-9;1-3-7(2)8-6-9-4-5-10-8;5*1-2/h2*4-11H,3H2,1-2H3;4-8,11H,3,9-10H2,1-2H3;5-9H,4H2,1-3H3;4-9H,3H2,1-2H3,(H,12,13);2*4-8H,3H2,1-2H3;4-7H,3H2,1-2H3;5*1-2H3
InChIKeyBBTLFDBKXNKGOM-UHFFFAOYSA-N
MW1597.43 g/mol
LogP31.50
Rot. Bonds21

About 3-butan-2-yldibenzofuran;4-butan-2-yldibenzothiophene;2-butan-2-ylpyrazine;3-butan-2-ylpyridine;4-butan-2-ylpyridine;ethane;2-methyl-N-phenylbutanamide;phenyl 2,2-dimethylbutanoate;2-phenylethyl 2-methylbutanoate

3-butan-2-yldibenzofuran;4-butan-2-yldibenzothiophene;2-butan-2-ylpyrazine;3-butan-2-ylpyridine;4-butan-2-ylpyridine;ethane;2-methyl-N-phenylbutanamide;phenyl 2,2-dimethylbutanoate;2-phenylethyl 2-methylbutanoate (PubChem CID 157299742) has the molecular formula C104H149N5O6S and a molecular weight of 1597.43 g/mol. Its IUPAC name is 3-butan-2-yldibenzofuran;4-butan-2-yldibenzothiophene;2-butan-2-ylpyrazine;3-butan-2-ylpyridine;4-butan-2-ylpyridine;ethane;2-methyl-N-phenylbutanamide;phenyl 2,2-dimethylbutanoate;2-phenylethyl 2-methylbutanoate.

Molecular Properties

Compound Name3-butan-2-yldibenzofuran;4-butan-2-yldibenzothiophene;2-butan-2-ylpyrazine;3-butan-2-ylpyridine;4-butan-2-ylpyridine;ethane;2-methyl-N-phenylbutanamide;phenyl 2,2-dimethylbutanoate;2-phenylethyl 2-methylbutanoate
PubChem CID157299742
Molecular FormulaC104H149N5O6S
Molecular Weight1597.43 g/mol
Exact Mass1596.12
IUPAC Name3-butan-2-yldibenzofuran;4-butan-2-yldibenzothiophene;2-butan-2-ylpyrazine;3-butan-2-ylpyridine;4-butan-2-ylpyridine;ethane;2-methyl-N-phenylbutanamide;phenyl 2,2-dimethylbutanoate;2-phenylethyl 2-methylbutanoate
SMILESCC.CC.CC.CC.CC.CCC(C)(C)C(=O)Oc1ccccc1.CCC(C)C(=O)Nc1ccccc1.CCC(C)C(=O)OCCc1ccccc1.CCC(C)c1ccc2c(c1)oc1ccccc12.CCC(C)c1cccc2c1sc1ccccc12.CCC(C)c1cccnc1.CCC(C)c1ccncc1.CCC(C)c1cnccn1
InChIInChI=1S/C16H16O.C16H16S.C13H18O2.C12H16O2.C11H15NO.2C9H13N.C8H12N2.5C2H6/c1-3-11(2)12-8-9-14-13-6-4-5-7-15(13)17-16(14)10-12;1-3-11(2)12-8-6-9-14-13-7-4-5-10-15(13)17-16(12)14;1-3-11(2)13(14)15-10-9-12-7-5-4-6-8-12;1-4-12(2,3)11(13)14-10-8-6-5-7-9-10;1-3-9(2)11(13)12-10-7-5-4-6-8-10;1-3-8(2)9-4-6-10-7-5-9;1-3-8(2)9-5-4-6-10-7-9;1-3-7(2)8-6-9-4-5-10-8;5*1-2/h2*4-11H,3H2,1-2H3;4-8,11H,3,9-10H2,1-2H3;5-9H,4H2,1-3H3;4-9H,3H2,1-2H3,(H,12,13);2*4-8H,3H2,1-2H3;4-7H,3H2,1-2H3;5*1-2H3
InChIKeyBBTLFDBKXNKGOM-UHFFFAOYSA-N
XLogP31.50
TPSA146.40 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001597.43
LogP ≤ 531.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 3-butan-2-yldibenzofuran;4-butan-2-yldibenzothiophene;2-butan-2-ylpyrazine;3-butan-2-ylpyridine;4-butan-2-ylpyridine;ethane;2-methyl-N-phenylbutanamide;phenyl 2,2-dimethylbutanoate;2-phenylethyl 2-methylbutanoate with MolForge

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Launch Full Analysis

Related Compounds

Methyl 3-[[1-[5-[(3-methyl-5-phenyl-1-benzothiophene-2-carbonyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoate
CID 52917562
2-[8-[8-(8-Pyrazin-2-yldibenzothiophen-2-yl)dibenzofuran-2-yl]dibenzothiophen-2-yl]pyrazine
CID 58501540
2-[2-[8-[(Z)-4-[3-methyl-5-(2-pyridin-2-ylphenyl)-1-benzothiophen-2-yl]but-3-en-2-yl]dibenzofuran-2-yl]phenyl]pyridine
CID 68173043
N-(4-dibenzofuran-2-ylphenyl)-6-dibenzothiophen-2-yl-N-(4-pyridin-2-ylphenyl)pyridin-3-amine
CID 89531509
(4S)-4-[4-(5-amino-2-pyridinyl)thiophen-2-yl]-3-(1-benzofuran-5-yl)-6-imino-1,4-dimethylpiperidin-2-one
CID 91146744
2-Dibenzofuran-4-yl-5-[7-(6-dibenzothiophen-4-yl-3-pyridinyl)naphthalen-2-yl]pyridine
CID 118477892
2-Dibenzofuran-4-yl-5-[7-(6-dibenzothiophen-4-yl-3-pyridinyl)-5,6-dihydronaphthalen-2-yl]pyridine
CID 118477925
2-Dibenzofuran-4-yl-5-[6-(6-dibenzothiophen-4-yl-3-pyridinyl)naphthalen-2-yl]pyridine
CID 118477935
2-Dibenzofuran-4-yl-5-[7-(6-dibenzothiophen-4-yl-3-pyridinyl)-9,9-dimethylfluoren-2-yl]pyridine
CID 118477963
6-(3-dibenzofuran-2-yl-5-dibenzothiophen-2-ylphenyl)-N,N-bis(4-phenylphenyl)pyridin-3-amine
CID 121383350
2-[3-[3-(6-Dibenzofuran-4-yldibenzothiophen-4-yl)phenyl]-5-pyridin-2-ylphenyl]pyridine
CID 122679622
N-[4-[6-(8,9-dihydrodibenzothiophen-4-yl)-3-pyridinyl]phenyl]-N-(7-methyldibenzofuran-2-yl)-6-phenylpyridin-3-amine
CID 126691153

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yldibenzofuran;4-butan-2-yldibenzothiophene;2-butan-2-ylpyrazine;3-butan-2-ylpyridine;4-butan-2-ylpyridine;ethane;2-methyl-N-phenylbutanamide;phenyl 2,2-dimethylbutanoate;2-phenylethyl 2-methylbutanoate?
The IUPAC name of 3-butan-2-yldibenzofuran;4-butan-2-yldibenzothiophene;2-butan-2-ylpyrazine;3-butan-2-ylpyridine;4-butan-2-ylpyridine;ethane;2-methyl-N-phenylbutanamide;phenyl 2,2-dimethylbutanoate;2-phenylethyl 2-methylbutanoate (CID 157299742) is 3-butan-2-yldibenzofuran;4-butan-2-yldibenzothiophene;2-butan-2-ylpyrazine;3-butan-2-ylpyridine;4-butan-2-ylpyridine;ethane;2-methyl-N-phenylbutanamide;phenyl 2,2-dimethylbutanoate;2-phenylethyl 2-methylbutanoate.
What is the SMILES notation for 3-butan-2-yldibenzofuran;4-butan-2-yldibenzothiophene;2-butan-2-ylpyrazine;3-butan-2-ylpyridine;4-butan-2-ylpyridine;ethane;2-methyl-N-phenylbutanamide;phenyl 2,2-dimethylbutanoate;2-phenylethyl 2-methylbutanoate?
The canonical SMILES for 3-butan-2-yldibenzofuran;4-butan-2-yldibenzothiophene;2-butan-2-ylpyrazine;3-butan-2-ylpyridine;4-butan-2-ylpyridine;ethane;2-methyl-N-phenylbutanamide;phenyl 2,2-dimethylbutanoate;2-phenylethyl 2-methylbutanoate is CC.CC.CC.CC.CC.CCC(C)(C)C(=O)Oc1ccccc1.CCC(C)C(=O)Nc1ccccc1.CCC(C)C(=O)OCCc1ccccc1.CCC(C)c1ccc2c(c1)oc1ccccc12.CCC(C)c1cccc2c1sc1ccccc12.CCC(C)c1cccnc1.CCC(C)c1ccncc1.CCC(C)c1cnccn1.
What is the InChIKey of 3-butan-2-yldibenzofuran;4-butan-2-yldibenzothiophene;2-butan-2-ylpyrazine;3-butan-2-ylpyridine;4-butan-2-ylpyridine;ethane;2-methyl-N-phenylbutanamide;phenyl 2,2-dimethylbutanoate;2-phenylethyl 2-methylbutanoate?
The InChIKey is BBTLFDBKXNKGOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O.C16H16S.C13H18O2.C12H16O2.C11H15NO.2C9H13N.C8H12N2.5C2H6/c1-3-11(2)12-8-9-14-13-6-4-5-7-15(13)17-16(14)10-12;1-3-11(2)12-8-6-9-14-13-7-4-5-10-15(13)17-16(12)14;1-3-11(2)13(14)15-10-9-12-7-5-4-6-8-12;1-4-12(2,3)11(13)14-10-8-6-5-7-9-10;1-3-9(2)11(13)12-10-7-5-4-6-8-10;1-3-8(2)9-4-6-10-7-5-9;1-3-8(2)9-5-4-6-10-7-9;1-3-7(2)8-6-9-4-5-10-8;5*1-2/h2*4-11H,3H2,1-2H3;4-8,11H,3,9-10H2,1-2H3;5-9H,4H2,1-3H3;4-9H,3H2,1-2H3,(H,12,13);2*4-8H,3H2,1-2H3;4-7H,3H2,1-2H3;5*1-2H3.
What are the key properties of 3-butan-2-yldibenzofuran;4-butan-2-yldibenzothiophene;2-butan-2-ylpyrazine;3-butan-2-ylpyridine;4-butan-2-ylpyridine;ethane;2-methyl-N-phenylbutanamide;phenyl 2,2-dimethylbutanoate;2-phenylethyl 2-methylbutanoate?
3-butan-2-yldibenzofuran;4-butan-2-yldibenzothiophene;2-butan-2-ylpyrazine;3-butan-2-ylpyridine;4-butan-2-ylpyridine;ethane;2-methyl-N-phenylbutanamide;phenyl 2,2-dimethylbutanoate;2-phenylethyl 2-methylbutanoate has a molecular weight of 1597.43 g/mol, XLogP of 31.50, 21 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yldibenzofuran;4-butan-2-yldibenzothiophene;2-butan-2-ylpyrazine;3-butan-2-ylpyridine;4-butan-2-ylpyridine;ethane;2-methyl-N-phenylbutanamide;phenyl 2,2-dimethylbutanoate;2-phenylethyl 2-methylbutanoate is sourced from PubChem (CID 157299742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).