1,3-benzodioxole;cumene;ethane;1H-indazole;hexakis(2-methylpropane);1,2,4-oxadiazole;oxolane;propan-2-ylcyclohexane;4-propan-2-yloxane;8-propan-2-ylquinoline;pyridine;pyrimidine

C111H210N8O5 — CID 159977889

IUPAC1,3-benzodioxole;cumene;ethane;1H-indazole;hexakis(2-methylpropane);1,2,4-oxadiazole;oxolane;propan-2-ylcyclohexane;4-propan-2-yloxane;8-propan-2-ylquinoline;pyridine;pyrimidine
SMILESC1CCOC1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C1CCCCC1.CC(C)C1CCOCC1.CC(C)c1cccc2cccnc12.CC(C)c1ccccc1.c1ccc2[nH]ncc2c1.c1ccc2c(c1)OCO2.c1ccncc1.c1cncnc1.c1ncon1
InChIInChI=1S/C12H13N.C9H18.C9H12.C8H16O.C7H6N2.C7H6O2.C5H5N.C4H4N2.C4H8O.6C4H10.C2H2N2O.10C2H6/c1-9(2)11-7-3-5-10-6-4-8-13-12(10)11;2*1-8(2)9-6-4-3-5-7-9;1-7(2)8-3-5-9-6-4-8;1-2-4-7-6(3-1)5-8-9-7;1-2-4-7-6(3-1)8-5-9-7;1-2-4-6-5-3-1;1-2-5-4-6-3-1;1-2-4-5-3-1;6*1-4(2)3;1-3-2-5-4-1;10*1-2/h3-9H,1-2H3;8-9H,3-7H2,1-2H3;3-8H,1-2H3;7-8H,3-6H2,1-2H3;1-5H,(H,8,9);1-4H,5H2;1-5H;1-4H;1-4H2;6*4H,1-3H3;1-2H;10*1-2H3
InChIKeyOFJRXIFJCIRJRJ-UHFFFAOYSA-N
MW1736.95 g/mol
LogP37.10
Rot. Bonds4

About 1,3-benzodioxole;cumene;ethane;1H-indazole;hexakis(2-methylpropane);1,2,4-oxadiazole;oxolane;propan-2-ylcyclohexane;4-propan-2-yloxane;8-propan-2-ylquinoline;pyridine;pyrimidine

1,3-benzodioxole;cumene;ethane;1H-indazole;hexakis(2-methylpropane);1,2,4-oxadiazole;oxolane;propan-2-ylcyclohexane;4-propan-2-yloxane;8-propan-2-ylquinoline;pyridine;pyrimidine (PubChem CID 159977889) has the molecular formula C111H210N8O5 and a molecular weight of 1736.95 g/mol. Its IUPAC name is 1,3-benzodioxole;cumene;ethane;1H-indazole;hexakis(2-methylpropane);1,2,4-oxadiazole;oxolane;propan-2-ylcyclohexane;4-propan-2-yloxane;8-propan-2-ylquinoline;pyridine;pyrimidine.

Molecular Properties

Compound Name1,3-benzodioxole;cumene;ethane;1H-indazole;hexakis(2-methylpropane);1,2,4-oxadiazole;oxolane;propan-2-ylcyclohexane;4-propan-2-yloxane;8-propan-2-ylquinoline;pyridine;pyrimidine
PubChem CID159977889
Molecular FormulaC111H210N8O5
Molecular Weight1736.95 g/mol
Exact Mass1735.64
IUPAC Name1,3-benzodioxole;cumene;ethane;1H-indazole;hexakis(2-methylpropane);1,2,4-oxadiazole;oxolane;propan-2-ylcyclohexane;4-propan-2-yloxane;8-propan-2-ylquinoline;pyridine;pyrimidine
SMILESC1CCOC1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C1CCCCC1.CC(C)C1CCOCC1.CC(C)c1cccc2cccnc12.CC(C)c1ccccc1.c1ccc2[nH]ncc2c1.c1ccc2c(c1)OCO2.c1ccncc1.c1cncnc1.c1ncon1
InChIInChI=1S/C12H13N.C9H18.C9H12.C8H16O.C7H6N2.C7H6O2.C5H5N.C4H4N2.C4H8O.6C4H10.C2H2N2O.10C2H6/c1-9(2)11-7-3-5-10-6-4-8-13-12(10)11;2*1-8(2)9-6-4-3-5-7-9;1-7(2)8-3-5-9-6-4-8;1-2-4-7-6(3-1)5-8-9-7;1-2-4-7-6(3-1)8-5-9-7;1-2-4-6-5-3-1;1-2-5-4-6-3-1;1-2-4-5-3-1;6*1-4(2)3;1-3-2-5-4-1;10*1-2/h3-9H,1-2H3;8-9H,3-7H2,1-2H3;3-8H,1-2H3;7-8H,3-6H2,1-2H3;1-5H,(H,8,9);1-4H,5H2;1-5H;1-4H;1-4H2;6*4H,1-3H3;1-2H;10*1-2H3
InChIKeyOFJRXIFJCIRJRJ-UHFFFAOYSA-N
XLogP37.10
TPSA156.08 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001736.95
LogP ≤ 537.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 1,3-benzodioxole;cumene;ethane;1H-indazole;hexakis(2-methylpropane);1,2,4-oxadiazole;oxolane;propan-2-ylcyclohexane;4-propan-2-yloxane;8-propan-2-ylquinoline;pyridine;pyrimidine with MolForge

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Related Compounds

1,3-benzodioxole;cumene;ethane;1H-indazole;hexakis(2-methylpropane);1,2,4-oxadiazole;oxolane;propan-2-ylcyclohexane;1-propan-2-ylnaphthalene;pyridine;pyrimidine
CID 157180036
1,3-benzodioxole;cumene;ethane;1H-indazole;methane;pentakis(2-methylpropane);1,2,4-oxadiazole;oxolane;propan-2-ylcyclohexane;1-propan-2-ylnaphthalene;2-propan-2-ylpyridine;pyrimidine
CID 158751397
1H-benzimidazole;4H-1,3-benzodioxine;1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indene;ethane;1H-indazole;methane;naphthalene;pyridine;quinoline;1,2,3,4-tetrahydronaphthalene
CID 158881838
cumene;ethane;1H-indazole;pentakis(2-methylpropane);1,2,4-oxadiazole;oxolane;4-propan-2-yl-1,3-benzodioxole;propan-2-ylcyclohexane;1-propan-2-ylnaphthalene;pyridine;pyrimidine
CID 160138279
1,3-benzodioxole;cumene;ethane;1H-indazole;methane;hexakis(2-methylpropane);1,2,4-oxadiazole;oxolane;propan-2-ylcyclohexane;4-propan-2-yloxane;8-propan-2-ylquinoline;pyridine;pyrimidine
CID 161700918
4a,8a-dihydroisoquinoline;4a,8a-dihydroquinoline;1,3-benzodioxole;deuterium monohydride;2,3-dihydro-1H-indene;3,4-dihydro-2H-pyrido[1,2-a]pyrimidine;bis(1H-indazole);isoquinoline;methane;naphthalene;quinoline;1,2,3,4-tetrahydronaphthalene
CID 167647873

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxole;cumene;ethane;1H-indazole;hexakis(2-methylpropane);1,2,4-oxadiazole;oxolane;propan-2-ylcyclohexane;4-propan-2-yloxane;8-propan-2-ylquinoline;pyridine;pyrimidine?
The IUPAC name of 1,3-benzodioxole;cumene;ethane;1H-indazole;hexakis(2-methylpropane);1,2,4-oxadiazole;oxolane;propan-2-ylcyclohexane;4-propan-2-yloxane;8-propan-2-ylquinoline;pyridine;pyrimidine (CID 159977889) is 1,3-benzodioxole;cumene;ethane;1H-indazole;hexakis(2-methylpropane);1,2,4-oxadiazole;oxolane;propan-2-ylcyclohexane;4-propan-2-yloxane;8-propan-2-ylquinoline;pyridine;pyrimidine.
What is the SMILES notation for 1,3-benzodioxole;cumene;ethane;1H-indazole;hexakis(2-methylpropane);1,2,4-oxadiazole;oxolane;propan-2-ylcyclohexane;4-propan-2-yloxane;8-propan-2-ylquinoline;pyridine;pyrimidine?
The canonical SMILES for 1,3-benzodioxole;cumene;ethane;1H-indazole;hexakis(2-methylpropane);1,2,4-oxadiazole;oxolane;propan-2-ylcyclohexane;4-propan-2-yloxane;8-propan-2-ylquinoline;pyridine;pyrimidine is C1CCOC1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C1CCCCC1.CC(C)C1CCOCC1.CC(C)c1cccc2cccnc12.CC(C)c1ccccc1.c1ccc2[nH]ncc2c1.c1ccc2c(c1)OCO2.c1ccncc1.c1cncnc1.c1ncon1.
What is the InChIKey of 1,3-benzodioxole;cumene;ethane;1H-indazole;hexakis(2-methylpropane);1,2,4-oxadiazole;oxolane;propan-2-ylcyclohexane;4-propan-2-yloxane;8-propan-2-ylquinoline;pyridine;pyrimidine?
The InChIKey is OFJRXIFJCIRJRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N.C9H18.C9H12.C8H16O.C7H6N2.C7H6O2.C5H5N.C4H4N2.C4H8O.6C4H10.C2H2N2O.10C2H6/c1-9(2)11-7-3-5-10-6-4-8-13-12(10)11;2*1-8(2)9-6-4-3-5-7-9;1-7(2)8-3-5-9-6-4-8;1-2-4-7-6(3-1)5-8-9-7;1-2-4-7-6(3-1)8-5-9-7;1-2-4-6-5-3-1;1-2-5-4-6-3-1;1-2-4-5-3-1;6*1-4(2)3;1-3-2-5-4-1;10*1-2/h3-9H,1-2H3;8-9H,3-7H2,1-2H3;3-8H,1-2H3;7-8H,3-6H2,1-2H3;1-5H,(H,8,9);1-4H,5H2;1-5H;1-4H;1-4H2;6*4H,1-3H3;1-2H;10*1-2H3.
What are the key properties of 1,3-benzodioxole;cumene;ethane;1H-indazole;hexakis(2-methylpropane);1,2,4-oxadiazole;oxolane;propan-2-ylcyclohexane;4-propan-2-yloxane;8-propan-2-ylquinoline;pyridine;pyrimidine?
1,3-benzodioxole;cumene;ethane;1H-indazole;hexakis(2-methylpropane);1,2,4-oxadiazole;oxolane;propan-2-ylcyclohexane;4-propan-2-yloxane;8-propan-2-ylquinoline;pyridine;pyrimidine has a molecular weight of 1736.95 g/mol, XLogP of 37.10, 4 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxole;cumene;ethane;1H-indazole;hexakis(2-methylpropane);1,2,4-oxadiazole;oxolane;propan-2-ylcyclohexane;4-propan-2-yloxane;8-propan-2-ylquinoline;pyridine;pyrimidine is sourced from PubChem (CID 159977889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).