5-tert-butyl-1-benzofuran;3-tert-butyl-2H-indazole;1-tert-butylisoquinoline;1-tert-butylphthalazine;4-tert-butylquinazoline;2,2-dimethylpropylbenzene;(1,1,1-trifluoro-3,3-dimethylbutan-2-yl)benzene

C83H102F3N7O — CID 161117204

IUPAC5-tert-butyl-1-benzofuran;3-tert-butyl-2H-indazole;1-tert-butylisoquinoline;1-tert-butylphthalazine;4-tert-butylquinazoline;2,2-dimethylpropylbenzene;(1,1,1-trifluoro-3,3-dimethylbutan-2-yl)benzene
SMILESCC(C)(C)C(c1ccccc1)C(F)(F)F.CC(C)(C)Cc1ccccc1.CC(C)(C)c1[nH]nc2ccccc12.CC(C)(C)c1ccc2occc2c1.CC(C)(C)c1nccc2ccccc12.CC(C)(C)c1ncnc2ccccc12.CC(C)(C)c1nncc2ccccc12
InChIInChI=1S/C13H15N.C12H15F3.2C12H14N2.C12H14O.C11H14N2.C11H16/c1-13(2,3)12-11-7-5-4-6-10(11)8-9-14-12;1-11(2,3)10(12(13,14)15)9-7-5-4-6-8-9;1-12(2,3)11-9-6-4-5-7-10(9)13-8-14-11;1-12(2,3)11-10-7-5-4-6-9(10)8-13-14-11;1-12(2,3)10-4-5-11-9(8-10)6-7-13-11;1-11(2,3)10-8-6-4-5-7-9(8)12-13-10;1-11(2,3)9-10-7-5-4-6-8-10/h4-9H,1-3H3;4-8,10H,1-3H3;2*4-8H,1-3H3;4-8H,1-3H3;4-7H,1-3H3,(H,12,13);4-8H,9H2,1-3H3
InChIKeyUKLZEBYCJHGXQW-UHFFFAOYSA-N
MW1270.77 g/mol
LogP23.63
Rot. Bonds2

About 5-tert-butyl-1-benzofuran;3-tert-butyl-2H-indazole;1-tert-butylisoquinoline;1-tert-butylphthalazine;4-tert-butylquinazoline;2,2-dimethylpropylbenzene;(1,1,1-trifluoro-3,3-dimethylbutan-2-yl)benzene

5-tert-butyl-1-benzofuran;3-tert-butyl-2H-indazole;1-tert-butylisoquinoline;1-tert-butylphthalazine;4-tert-butylquinazoline;2,2-dimethylpropylbenzene;(1,1,1-trifluoro-3,3-dimethylbutan-2-yl)benzene (PubChem CID 161117204) has the molecular formula C83H102F3N7O and a molecular weight of 1270.77 g/mol. Its IUPAC name is 5-tert-butyl-1-benzofuran;3-tert-butyl-2H-indazole;1-tert-butylisoquinoline;1-tert-butylphthalazine;4-tert-butylquinazoline;2,2-dimethylpropylbenzene;(1,1,1-trifluoro-3,3-dimethylbutan-2-yl)benzene.

Molecular Properties

Compound Name5-tert-butyl-1-benzofuran;3-tert-butyl-2H-indazole;1-tert-butylisoquinoline;1-tert-butylphthalazine;4-tert-butylquinazoline;2,2-dimethylpropylbenzene;(1,1,1-trifluoro-3,3-dimethylbutan-2-yl)benzene
PubChem CID161117204
Molecular FormulaC83H102F3N7O
Molecular Weight1270.77 g/mol
Exact Mass1269.81
IUPAC Name5-tert-butyl-1-benzofuran;3-tert-butyl-2H-indazole;1-tert-butylisoquinoline;1-tert-butylphthalazine;4-tert-butylquinazoline;2,2-dimethylpropylbenzene;(1,1,1-trifluoro-3,3-dimethylbutan-2-yl)benzene
SMILESCC(C)(C)C(c1ccccc1)C(F)(F)F.CC(C)(C)Cc1ccccc1.CC(C)(C)c1[nH]nc2ccccc12.CC(C)(C)c1ccc2occc2c1.CC(C)(C)c1nccc2ccccc12.CC(C)(C)c1ncnc2ccccc12.CC(C)(C)c1nncc2ccccc12
InChIInChI=1S/C13H15N.C12H15F3.2C12H14N2.C12H14O.C11H14N2.C11H16/c1-13(2,3)12-11-7-5-4-6-10(11)8-9-14-12;1-11(2,3)10(12(13,14)15)9-7-5-4-6-8-9;1-12(2,3)11-9-6-4-5-7-10(9)13-8-14-11;1-12(2,3)11-10-7-5-4-6-9(10)8-13-14-11;1-12(2,3)10-4-5-11-9(8-10)6-7-13-11;1-11(2,3)10-8-6-4-5-7-9(8)12-13-10;1-11(2,3)9-10-7-5-4-6-8-10/h4-9H,1-3H3;4-8,10H,1-3H3;2*4-8H,1-3H3;4-8H,1-3H3;4-7H,1-3H3,(H,12,13);4-8H,9H2,1-3H3
InChIKeyUKLZEBYCJHGXQW-UHFFFAOYSA-N
XLogP23.63
TPSA106.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms94
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001270.77
LogP ≤ 523.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-tert-butyl-1-benzofuran;3-tert-butyl-2H-indazole;1-tert-butylisoquinoline;1-tert-butylphthalazine;4-tert-butylquinazoline;2,2-dimethylpropylbenzene;(1,1,1-trifluoro-3,3-dimethylbutan-2-yl)benzene with MolForge

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Related Compounds

5-[4-(1H-indazol-4-ylamino)quinazolin-6-yl]-2-methoxybenzaldehyde
CID 86766639
2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[5-(1H-pyrazol-4-yl)-3-pyridinyl]ethyl]pyrimidin-4-amine
CID 127037103
3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-(furan-3-yl)-1H-indazole
CID 90398577
20-Butyl-13-[[7,8-diethyl-7-methyl-4-(trifluoromethyl)-3,5,6-triaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl]methyl]-4-methyl-23-oxa-11-azoniahexacyclo[12.11.0.02,11.05,10.016,24.017,22]pentacosa-1(14),2(11),3,5,7,9,15,17(22),18,20,24-undecaene
CID 123358950
14-[2-[3-[[2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridin-1-ium-1-yl]methyl]dibenzofuran-4-yl]quinolin-1-ium-1-yl]-3-oxa-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene
CID 124007942
8-(4-Dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)-5-(1,1,2,2,3,3-hexamethylinden-5-yl)-2-(trifluoromethyl)-1,6-naphthyridine
CID 130376295
8-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)-5-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-2-(trifluoromethyl)-1,6-naphthyridine;iridium
CID 140826668
2-(3H-dibenzofuran-3-id-4-yl)-5-methyl-4-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]pyridine;iridium;5-(2-phenyl-3-pyridinyl)-4,6-bis(trifluoromethyl)pyrimidine
CID 172541886
3-[8-fluoro-5-(furan-3-yl)isoquinolin-3-yl]-5-(5-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine
CID 68786728
1-[2-(1-benzofuran-3-yl)ethyl]-2-(1H-indazol-4-ylmethyl)-1,2-bis(2-pyridin-2-yl-6-pyridin-3-ylpyrimidin-4-yl)hydrazine
CID 68899980
2-[4-(1-benzofuran-5-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]quinazoline
CID 68997617
6-[4-(1-benzofuran-5-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]quinazoline
CID 68998922

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-benzofuran;3-tert-butyl-2H-indazole;1-tert-butylisoquinoline;1-tert-butylphthalazine;4-tert-butylquinazoline;2,2-dimethylpropylbenzene;(1,1,1-trifluoro-3,3-dimethylbutan-2-yl)benzene?
The IUPAC name of 5-tert-butyl-1-benzofuran;3-tert-butyl-2H-indazole;1-tert-butylisoquinoline;1-tert-butylphthalazine;4-tert-butylquinazoline;2,2-dimethylpropylbenzene;(1,1,1-trifluoro-3,3-dimethylbutan-2-yl)benzene (CID 161117204) is 5-tert-butyl-1-benzofuran;3-tert-butyl-2H-indazole;1-tert-butylisoquinoline;1-tert-butylphthalazine;4-tert-butylquinazoline;2,2-dimethylpropylbenzene;(1,1,1-trifluoro-3,3-dimethylbutan-2-yl)benzene.
What is the SMILES notation for 5-tert-butyl-1-benzofuran;3-tert-butyl-2H-indazole;1-tert-butylisoquinoline;1-tert-butylphthalazine;4-tert-butylquinazoline;2,2-dimethylpropylbenzene;(1,1,1-trifluoro-3,3-dimethylbutan-2-yl)benzene?
The canonical SMILES for 5-tert-butyl-1-benzofuran;3-tert-butyl-2H-indazole;1-tert-butylisoquinoline;1-tert-butylphthalazine;4-tert-butylquinazoline;2,2-dimethylpropylbenzene;(1,1,1-trifluoro-3,3-dimethylbutan-2-yl)benzene is CC(C)(C)C(c1ccccc1)C(F)(F)F.CC(C)(C)Cc1ccccc1.CC(C)(C)c1[nH]nc2ccccc12.CC(C)(C)c1ccc2occc2c1.CC(C)(C)c1nccc2ccccc12.CC(C)(C)c1ncnc2ccccc12.CC(C)(C)c1nncc2ccccc12.
What is the InChIKey of 5-tert-butyl-1-benzofuran;3-tert-butyl-2H-indazole;1-tert-butylisoquinoline;1-tert-butylphthalazine;4-tert-butylquinazoline;2,2-dimethylpropylbenzene;(1,1,1-trifluoro-3,3-dimethylbutan-2-yl)benzene?
The InChIKey is UKLZEBYCJHGXQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N.C12H15F3.2C12H14N2.C12H14O.C11H14N2.C11H16/c1-13(2,3)12-11-7-5-4-6-10(11)8-9-14-12;1-11(2,3)10(12(13,14)15)9-7-5-4-6-8-9;1-12(2,3)11-9-6-4-5-7-10(9)13-8-14-11;1-12(2,3)11-10-7-5-4-6-9(10)8-13-14-11;1-12(2,3)10-4-5-11-9(8-10)6-7-13-11;1-11(2,3)10-8-6-4-5-7-9(8)12-13-10;1-11(2,3)9-10-7-5-4-6-8-10/h4-9H,1-3H3;4-8,10H,1-3H3;2*4-8H,1-3H3;4-8H,1-3H3;4-7H,1-3H3,(H,12,13);4-8H,9H2,1-3H3.
What are the key properties of 5-tert-butyl-1-benzofuran;3-tert-butyl-2H-indazole;1-tert-butylisoquinoline;1-tert-butylphthalazine;4-tert-butylquinazoline;2,2-dimethylpropylbenzene;(1,1,1-trifluoro-3,3-dimethylbutan-2-yl)benzene?
5-tert-butyl-1-benzofuran;3-tert-butyl-2H-indazole;1-tert-butylisoquinoline;1-tert-butylphthalazine;4-tert-butylquinazoline;2,2-dimethylpropylbenzene;(1,1,1-trifluoro-3,3-dimethylbutan-2-yl)benzene has a molecular weight of 1270.77 g/mol, XLogP of 23.63, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-benzofuran;3-tert-butyl-2H-indazole;1-tert-butylisoquinoline;1-tert-butylphthalazine;4-tert-butylquinazoline;2,2-dimethylpropylbenzene;(1,1,1-trifluoro-3,3-dimethylbutan-2-yl)benzene is sourced from PubChem (CID 161117204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).