bis(2,2-difluoro-4,7-di(propan-2-yl)-1,3-benzodioxole);1,4-di(propan-2-yl)benzene;4,7-di(propan-2-yl)-1H-benzimidazole;4,7-di(propan-2-yl)-1,3-benzodioxole;4,7-di(propan-2-yl)-2,1,3-benzothiadiazole;bis(2,5-di(propan-2-yl)pyridine);bis(3,6-di(propan-2-yl)-1H-pyridin-2-one)

C120H170F4N8O8S — CID 159002956

IUPACbis(2,2-difluoro-4,7-di(propan-2-yl)-1,3-benzodioxole);1,4-di(propan-2-yl)benzene;4,7-di(propan-2-yl)-1H-benzimidazole;4,7-di(propan-2-yl)-1,3-benzodioxole;4,7-di(propan-2-yl)-2,1,3-benzothiadiazole;bis(2,5-di(propan-2-yl)pyridine);bis(3,6-di(propan-2-yl)-1H-pyridin-2-one)
SMILESCC(C)c1ccc(C(C)C)c(=O)[nH]1.CC(C)c1ccc(C(C)C)c(=O)[nH]1.CC(C)c1ccc(C(C)C)c2[nH]cnc12.CC(C)c1ccc(C(C)C)c2c1OC(F)(F)O2.CC(C)c1ccc(C(C)C)c2c1OC(F)(F)O2.CC(C)c1ccc(C(C)C)c2c1OCO2.CC(C)c1ccc(C(C)C)c2nsnc12.CC(C)c1ccc(C(C)C)cc1.CC(C)c1ccc(C(C)C)nc1.CC(C)c1ccc(C(C)C)nc1
InChIInChI=1S/2C13H16F2O2.C13H18N2.C13H18O2.C12H16N2S.C12H18.2C11H17NO.2C11H17N/c2*1-7(2)9-5-6-10(8(3)4)12-11(9)16-13(14,15)17-12;2*1-8(2)10-5-6-11(9(3)4)13-12(10)14-7-15-13;1-7(2)9-5-6-10(8(3)4)12-11(9)13-15-14-12;1-9(2)11-5-7-12(8-6-11)10(3)4;2*1-7(2)9-5-6-10(8(3)4)12-11(9)13;2*1-8(2)10-5-6-11(9(3)4)12-7-10/h2*5-8H,1-4H3;5-9H,1-4H3,(H,14,15);5-6,8-9H,7H2,1-4H3;5-8H,1-4H3;5-10H,1-4H3;2*5-8H,1-4H3,(H,12,13);2*5-9H,1-4H3
InChIKeyJROHZEBQYFSFBV-UHFFFAOYSA-N
MW1960.79 g/mol
LogP35.75
Rot. Bonds20

About bis(2,2-difluoro-4,7-di(propan-2-yl)-1,3-benzodioxole);1,4-di(propan-2-yl)benzene;4,7-di(propan-2-yl)-1H-benzimidazole;4,7-di(propan-2-yl)-1,3-benzodioxole;4,7-di(propan-2-yl)-2,1,3-benzothiadiazole;bis(2,5-di(propan-2-yl)pyridine);bis(3,6-di(propan-2-yl)-1H-pyridin-2-one)

bis(2,2-difluoro-4,7-di(propan-2-yl)-1,3-benzodioxole);1,4-di(propan-2-yl)benzene;4,7-di(propan-2-yl)-1H-benzimidazole;4,7-di(propan-2-yl)-1,3-benzodioxole;4,7-di(propan-2-yl)-2,1,3-benzothiadiazole;bis(2,5-di(propan-2-yl)pyridine);bis(3,6-di(propan-2-yl)-1H-pyridin-2-one) (PubChem CID 159002956) has the molecular formula C120H170F4N8O8S and a molecular weight of 1960.79 g/mol. Its IUPAC name is bis(2,2-difluoro-4,7-di(propan-2-yl)-1,3-benzodioxole);1,4-di(propan-2-yl)benzene;4,7-di(propan-2-yl)-1H-benzimidazole;4,7-di(propan-2-yl)-1,3-benzodioxole;4,7-di(propan-2-yl)-2,1,3-benzothiadiazole;bis(2,5-di(propan-2-yl)pyridine);bis(3,6-di(propan-2-yl)-1H-pyridin-2-one).

Molecular Properties

Compound Namebis(2,2-difluoro-4,7-di(propan-2-yl)-1,3-benzodioxole);1,4-di(propan-2-yl)benzene;4,7-di(propan-2-yl)-1H-benzimidazole;4,7-di(propan-2-yl)-1,3-benzodioxole;4,7-di(propan-2-yl)-2,1,3-benzothiadiazole;bis(2,5-di(propan-2-yl)pyridine);bis(3,6-di(propan-2-yl)-1H-pyridin-2-one)
PubChem CID159002956
Molecular FormulaC120H170F4N8O8S
Molecular Weight1960.79 g/mol
Exact Mass1959.28
IUPAC Namebis(2,2-difluoro-4,7-di(propan-2-yl)-1,3-benzodioxole);1,4-di(propan-2-yl)benzene;4,7-di(propan-2-yl)-1H-benzimidazole;4,7-di(propan-2-yl)-1,3-benzodioxole;4,7-di(propan-2-yl)-2,1,3-benzothiadiazole;bis(2,5-di(propan-2-yl)pyridine);bis(3,6-di(propan-2-yl)-1H-pyridin-2-one)
SMILESCC(C)c1ccc(C(C)C)c(=O)[nH]1.CC(C)c1ccc(C(C)C)c(=O)[nH]1.CC(C)c1ccc(C(C)C)c2[nH]cnc12.CC(C)c1ccc(C(C)C)c2c1OC(F)(F)O2.CC(C)c1ccc(C(C)C)c2c1OC(F)(F)O2.CC(C)c1ccc(C(C)C)c2c1OCO2.CC(C)c1ccc(C(C)C)c2nsnc12.CC(C)c1ccc(C(C)C)cc1.CC(C)c1ccc(C(C)C)nc1.CC(C)c1ccc(C(C)C)nc1
InChIInChI=1S/2C13H16F2O2.C13H18N2.C13H18O2.C12H16N2S.C12H18.2C11H17NO.2C11H17N/c2*1-7(2)9-5-6-10(8(3)4)12-11(9)16-13(14,15)17-12;2*1-8(2)10-5-6-11(9(3)4)13-12(10)14-7-15-13;1-7(2)9-5-6-10(8(3)4)12-11(9)13-15-14-12;1-9(2)11-5-7-12(8-6-11)10(3)4;2*1-7(2)9-5-6-10(8(3)4)12-11(9)13;2*1-8(2)10-5-6-11(9(3)4)12-7-10/h2*5-8H,1-4H3;5-9H,1-4H3,(H,14,15);5-6,8-9H,7H2,1-4H3;5-8H,1-4H3;5-10H,1-4H3;2*5-8H,1-4H3,(H,12,13);2*5-9H,1-4H3
InChIKeyJROHZEBQYFSFBV-UHFFFAOYSA-N
XLogP35.75
TPSA201.34 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms141
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001960.79
LogP ≤ 535.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze bis(2,2-difluoro-4,7-di(propan-2-yl)-1,3-benzodioxole);1,4-di(propan-2-yl)benzene;4,7-di(propan-2-yl)-1H-benzimidazole;4,7-di(propan-2-yl)-1,3-benzodioxole;4,7-di(propan-2-yl)-2,1,3-benzothiadiazole;bis(2,5-di(propan-2-yl)pyridine);bis(3,6-di(propan-2-yl)-1H-pyridin-2-one) with MolForge

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Related Compounds

2,2-difluoro-4,7-di(propan-2-yl)-1,3-benzodioxole;1,4-di(propan-2-yl)benzene;4,7-di(propan-2-yl)-1H-benzimidazole;4,7-di(propan-2-yl)-1,3-benzodioxole;4,7-di(propan-2-yl)-2,1,3-benzothiadiazole;bis(2,5-di(propan-2-yl)pyridine);bis(3,6-di(propan-2-yl)-1H-pyridin-2-one)
CID 161810647
N-[2-(1,3-benzodioxol-5-yl)-1-[4-[[4-(pyridin-2-ylmethyl)-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide
CID 67590392
N-[2-(1,3-benzodioxol-5-yl)-4-[4-[[4-(pyridin-2-ylmethyl)-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide
CID 67590395
methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[7-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-benzodioxol-4-yl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 90278693
1,4-di(propan-2-yl)benzene;4,7-di(propan-2-yl)-1H-benzimidazole;4,7-di(propan-2-yl)-1,3-benzodioxole;4,7-di(propan-2-yl)-2,1,3-benzothiadiazole;4,7-di(propan-2-yl)-2,1-benzothiazole;1,4-di(propan-2-yl)cyclohexane;1,4-di(propan-2-yl)cyclohexene;1,4-di(propan-2-yl)cyclopenta-1,3-diene;1,3-di(propan-2-yl)cyclopentane;4,7-di(propan-2-yl)-2,3-dihydro-1H-indene;1,4-di(propan-2-yl)naphthalene;3,5-di(propan-2-yl)-4H-pyrazole;2,5-di(propan-2-yl)pyridine;3,6-di(propan-2-yl)-1H-pyridin-2-one;2,4-di(propan-2-yl)-3H-pyrrole;3,5-di(propan-2-yl)-2H-pyrrole;5,8-di(propan-2-yl)-1,2,3,4-tetrahydronaphthalene;pentakis(2-methylpropane);5-propan-2-yl-2,3-dihydro-1H-indene;2-propan-2-yl-1H-indene;3-propan-2-yl-1H-indene;2-propan-2-yl-3H-indole;6-propan-2-yl-1,2,3,4-tetrahydronaphthalene
CID 157101930
4-ethyl-2-propan-2-ylpyridine;methane;1-methyl-5-propan-2-ylindole;6-propan-2-yl-1H-benzimidazole;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;5-propan-2-yl-1H-indole;6-propan-2-yl-1H-indole;6-propan-2-ylquinoxaline
CID 157610977
1,4-di(propan-2-yl)benzene;4,7-di(propan-2-yl)-1H-benzimidazole;4,7-di(propan-2-yl)-1,3-benzodioxole;4,7-di(propan-2-yl)-2,1,3-benzothiadiazole;1,4-di(propan-2-yl)cyclohexane;1,4-di(propan-2-yl)cyclohexene;4,7-di(propan-2-yl)-2,3-dihydro-1H-indene;1,4-di(propan-2-yl)naphthalene;2,5-di(propan-2-yl)pyridine;3,6-di(propan-2-yl)-1H-pyridin-2-one;5,8-di(propan-2-yl)-1,2,3,4-tetrahydronaphthalene;methane;pentakis(2-methylpropane);5-propan-2-yl-2,3-dihydro-1H-indene;2-propan-2-yl-1H-indene;3-propan-2-yl-1H-indene;2-propan-2-yl-3H-indole;6-propan-2-yl-1,2,3,4-tetrahydronaphthalene
CID 158967193
4-ethyl-2-propan-2-ylpyridine;1-methyl-5-propan-2-ylindole;6-propan-2-yl-1H-benzimidazole;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;5-propan-2-yl-1H-indole;6-propan-2-yl-1H-indole;6-propan-2-ylquinoxaline
CID 159154681
6-tert-butyl-1H-benzimidazole;5-tert-butyl-1,3-benzodioxole;4-tert-butyl-1H-indole;5-tert-butyl-1H-indole;6-tert-butyl-1H-indole;2-tert-butylquinoline;8-tert-butylquinoline
CID 159367019
1,4-di(propan-2-yl)benzene;4,7-di(propan-2-yl)-1H-benzimidazole;4,7-di(propan-2-yl)-1,3-benzodioxole;4,7-di(propan-2-yl)-2,1,3-benzothiadiazole;4,7-di(propan-2-yl)-2,3-dihydro-1H-indene;1,4-di(propan-2-yl)naphthalene;2,5-di(propan-2-yl)pyridine;3,6-di(propan-2-yl)-1H-pyridin-2-one;5,8-di(propan-2-yl)-1,2,3,4-tetrahydronaphthalene;bis(2-methylpropane);5-propan-2-yl-2,3-dihydro-1H-indene;6-propan-2-yl-1,2,3,4-tetrahydronaphthalene
CID 160077636
1,4-di(propan-2-yl)benzene;4,7-di(propan-2-yl)-1H-benzimidazole;4,7-di(propan-2-yl)-2H-benzimidazole;4,7-di(propan-2-yl)-1,3-benzodioxole;4,7-di(propan-2-yl)-2,1,3-benzothiadiazole;4,7-di(propan-2-yl)-2,1,3-benzoxadiazole;1,5-di(propan-2-yl)-2,3-dihydro-1H-indene;4,7-di(propan-2-yl)-2,3-dihydro-1H-indene;5,8-di(propan-2-yl)imidazo[1,2-c]pyrimidine;1,5-di(propan-2-yl)indole;bis(4,7-di(propan-2-yl)-2H-indole);1,4-di(propan-2-yl)naphthalene;bis(2,5-di(propan-2-yl)pyridine);bis(3,6-di(propan-2-yl)-1H-pyridin-2-one);2,6-di(propan-2-yl)-1,2,3,4-tetrahydronaphthalene
CID 160666537
4-ethyl-2-propan-2-ylpyridine;methane;1-methyl-5-propan-2-ylindole;6-propan-2-yl-1H-benzimidazole;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;5-propan-2-yl-1H-indole;6-propan-2-yl-1H-indole;6-propan-2-ylquinoxaline
CID 160882298

Frequently Asked Questions

What is the IUPAC name of bis(2,2-difluoro-4,7-di(propan-2-yl)-1,3-benzodioxole);1,4-di(propan-2-yl)benzene;4,7-di(propan-2-yl)-1H-benzimidazole;4,7-di(propan-2-yl)-1,3-benzodioxole;4,7-di(propan-2-yl)-2,1,3-benzothiadiazole;bis(2,5-di(propan-2-yl)pyridine);bis(3,6-di(propan-2-yl)-1H-pyridin-2-one)?
The IUPAC name of bis(2,2-difluoro-4,7-di(propan-2-yl)-1,3-benzodioxole);1,4-di(propan-2-yl)benzene;4,7-di(propan-2-yl)-1H-benzimidazole;4,7-di(propan-2-yl)-1,3-benzodioxole;4,7-di(propan-2-yl)-2,1,3-benzothiadiazole;bis(2,5-di(propan-2-yl)pyridine);bis(3,6-di(propan-2-yl)-1H-pyridin-2-one) (CID 159002956) is bis(2,2-difluoro-4,7-di(propan-2-yl)-1,3-benzodioxole);1,4-di(propan-2-yl)benzene;4,7-di(propan-2-yl)-1H-benzimidazole;4,7-di(propan-2-yl)-1,3-benzodioxole;4,7-di(propan-2-yl)-2,1,3-benzothiadiazole;bis(2,5-di(propan-2-yl)pyridine);bis(3,6-di(propan-2-yl)-1H-pyridin-2-one).
What is the SMILES notation for bis(2,2-difluoro-4,7-di(propan-2-yl)-1,3-benzodioxole);1,4-di(propan-2-yl)benzene;4,7-di(propan-2-yl)-1H-benzimidazole;4,7-di(propan-2-yl)-1,3-benzodioxole;4,7-di(propan-2-yl)-2,1,3-benzothiadiazole;bis(2,5-di(propan-2-yl)pyridine);bis(3,6-di(propan-2-yl)-1H-pyridin-2-one)?
The canonical SMILES for bis(2,2-difluoro-4,7-di(propan-2-yl)-1,3-benzodioxole);1,4-di(propan-2-yl)benzene;4,7-di(propan-2-yl)-1H-benzimidazole;4,7-di(propan-2-yl)-1,3-benzodioxole;4,7-di(propan-2-yl)-2,1,3-benzothiadiazole;bis(2,5-di(propan-2-yl)pyridine);bis(3,6-di(propan-2-yl)-1H-pyridin-2-one) is CC(C)c1ccc(C(C)C)c(=O)[nH]1.CC(C)c1ccc(C(C)C)c(=O)[nH]1.CC(C)c1ccc(C(C)C)c2[nH]cnc12.CC(C)c1ccc(C(C)C)c2c1OC(F)(F)O2.CC(C)c1ccc(C(C)C)c2c1OC(F)(F)O2.CC(C)c1ccc(C(C)C)c2c1OCO2.CC(C)c1ccc(C(C)C)c2nsnc12.CC(C)c1ccc(C(C)C)cc1.CC(C)c1ccc(C(C)C)nc1.CC(C)c1ccc(C(C)C)nc1.
What is the InChIKey of bis(2,2-difluoro-4,7-di(propan-2-yl)-1,3-benzodioxole);1,4-di(propan-2-yl)benzene;4,7-di(propan-2-yl)-1H-benzimidazole;4,7-di(propan-2-yl)-1,3-benzodioxole;4,7-di(propan-2-yl)-2,1,3-benzothiadiazole;bis(2,5-di(propan-2-yl)pyridine);bis(3,6-di(propan-2-yl)-1H-pyridin-2-one)?
The InChIKey is JROHZEBQYFSFBV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H16F2O2.C13H18N2.C13H18O2.C12H16N2S.C12H18.2C11H17NO.2C11H17N/c2*1-7(2)9-5-6-10(8(3)4)12-11(9)16-13(14,15)17-12;2*1-8(2)10-5-6-11(9(3)4)13-12(10)14-7-15-13;1-7(2)9-5-6-10(8(3)4)12-11(9)13-15-14-12;1-9(2)11-5-7-12(8-6-11)10(3)4;2*1-7(2)9-5-6-10(8(3)4)12-11(9)13;2*1-8(2)10-5-6-11(9(3)4)12-7-10/h2*5-8H,1-4H3;5-9H,1-4H3,(H,14,15);5-6,8-9H,7H2,1-4H3;5-8H,1-4H3;5-10H,1-4H3;2*5-8H,1-4H3,(H,12,13);2*5-9H,1-4H3.
What are the key properties of bis(2,2-difluoro-4,7-di(propan-2-yl)-1,3-benzodioxole);1,4-di(propan-2-yl)benzene;4,7-di(propan-2-yl)-1H-benzimidazole;4,7-di(propan-2-yl)-1,3-benzodioxole;4,7-di(propan-2-yl)-2,1,3-benzothiadiazole;bis(2,5-di(propan-2-yl)pyridine);bis(3,6-di(propan-2-yl)-1H-pyridin-2-one)?
bis(2,2-difluoro-4,7-di(propan-2-yl)-1,3-benzodioxole);1,4-di(propan-2-yl)benzene;4,7-di(propan-2-yl)-1H-benzimidazole;4,7-di(propan-2-yl)-1,3-benzodioxole;4,7-di(propan-2-yl)-2,1,3-benzothiadiazole;bis(2,5-di(propan-2-yl)pyridine);bis(3,6-di(propan-2-yl)-1H-pyridin-2-one) has a molecular weight of 1960.79 g/mol, XLogP of 35.75, 20 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2-difluoro-4,7-di(propan-2-yl)-1,3-benzodioxole);1,4-di(propan-2-yl)benzene;4,7-di(propan-2-yl)-1H-benzimidazole;4,7-di(propan-2-yl)-1,3-benzodioxole;4,7-di(propan-2-yl)-2,1,3-benzothiadiazole;bis(2,5-di(propan-2-yl)pyridine);bis(3,6-di(propan-2-yl)-1H-pyridin-2-one) is sourced from PubChem (CID 159002956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).