benzene;1,2-di(propan-2-yl)benzimidazole;oxane;oxolane;1-propan-2-yladamantane;2-propan-2-ylbicyclo[2.2.1]heptane;2-propan-2-ylbicyclo[3.1.1]heptane;2-propan-2-yl-1H-imidazo[4,5-b]pyridine;3-propan-2-yl-1,2-oxazole;2-propan-2-yl-3H-pyrrolo[2,3-b]pyridine;pyridine

C91H137N9O3 — CID 159153765

IUPACbenzene;1,2-di(propan-2-yl)benzimidazole;oxane;oxolane;1-propan-2-yladamantane;2-propan-2-ylbicyclo[2.2.1]heptane;2-propan-2-ylbicyclo[3.1.1]heptane;2-propan-2-yl-1H-imidazo[4,5-b]pyridine;3-propan-2-yl-1,2-oxazole;2-propan-2-yl-3H-pyrrolo[2,3-b]pyridine;pyridine
SMILESC1CCOC1.C1CCOCC1.CC(C)C12CC3CC(CC(C3)C1)C2.CC(C)C1=Nc2ncccc2C1.CC(C)C1CC2CCC1C2.CC(C)C1CCC2CC1C2.CC(C)c1ccon1.CC(C)c1nc2ccccc2n1C(C)C.CC(C)c1nc2ncccc2[nH]1.c1ccccc1.c1ccncc1
InChIInChI=1S/C13H18N2.C13H22.C10H12N2.2C10H18.C9H11N3.C6H9NO.C6H6.C5H5N.C5H10O.C4H8O/c1-9(2)13-14-11-7-5-6-8-12(11)15(13)10(3)4;1-9(2)13-6-10-3-11(7-13)5-12(4-10)8-13;1-7(2)9-6-8-4-3-5-11-10(8)12-9;1-7(2)10-4-3-8-5-9(10)6-8;1-7(2)10-6-8-3-4-9(10)5-8;1-6(2)8-11-7-4-3-5-10-9(7)12-8;1-5(2)6-3-4-8-7-6;3*1-2-4-6-5-3-1;1-2-4-5-3-1/h5-10H,1-4H3;9-12H,3-8H2,1-2H3;3-5,7H,6H2,1-2H3;2*7-10H,3-6H2,1-2H3;3-6H,1-2H3,(H,10,11,12);3-5H,1-2H3;1-6H;1-5H;1-5H2;1-4H2
InChIKeyKJQAEVIHFYHCRE-UHFFFAOYSA-N
MW1405.16 g/mol
LogP24.75
Rot. Bonds8

About benzene;1,2-di(propan-2-yl)benzimidazole;oxane;oxolane;1-propan-2-yladamantane;2-propan-2-ylbicyclo[2.2.1]heptane;2-propan-2-ylbicyclo[3.1.1]heptane;2-propan-2-yl-1H-imidazo[4,5-b]pyridine;3-propan-2-yl-1,2-oxazole;2-propan-2-yl-3H-pyrrolo[2,3-b]pyridine;pyridine

benzene;1,2-di(propan-2-yl)benzimidazole;oxane;oxolane;1-propan-2-yladamantane;2-propan-2-ylbicyclo[2.2.1]heptane;2-propan-2-ylbicyclo[3.1.1]heptane;2-propan-2-yl-1H-imidazo[4,5-b]pyridine;3-propan-2-yl-1,2-oxazole;2-propan-2-yl-3H-pyrrolo[2,3-b]pyridine;pyridine (PubChem CID 159153765) has the molecular formula C91H137N9O3 and a molecular weight of 1405.16 g/mol. Its IUPAC name is benzene;1,2-di(propan-2-yl)benzimidazole;oxane;oxolane;1-propan-2-yladamantane;2-propan-2-ylbicyclo[2.2.1]heptane;2-propan-2-ylbicyclo[3.1.1]heptane;2-propan-2-yl-1H-imidazo[4,5-b]pyridine;3-propan-2-yl-1,2-oxazole;2-propan-2-yl-3H-pyrrolo[2,3-b]pyridine;pyridine.

Molecular Properties

Compound Namebenzene;1,2-di(propan-2-yl)benzimidazole;oxane;oxolane;1-propan-2-yladamantane;2-propan-2-ylbicyclo[2.2.1]heptane;2-propan-2-ylbicyclo[3.1.1]heptane;2-propan-2-yl-1H-imidazo[4,5-b]pyridine;3-propan-2-yl-1,2-oxazole;2-propan-2-yl-3H-pyrrolo[2,3-b]pyridine;pyridine
PubChem CID159153765
Molecular FormulaC91H137N9O3
Molecular Weight1405.16 g/mol
Exact Mass1404.08
IUPAC Namebenzene;1,2-di(propan-2-yl)benzimidazole;oxane;oxolane;1-propan-2-yladamantane;2-propan-2-ylbicyclo[2.2.1]heptane;2-propan-2-ylbicyclo[3.1.1]heptane;2-propan-2-yl-1H-imidazo[4,5-b]pyridine;3-propan-2-yl-1,2-oxazole;2-propan-2-yl-3H-pyrrolo[2,3-b]pyridine;pyridine
SMILESC1CCOC1.C1CCOCC1.CC(C)C12CC3CC(CC(C3)C1)C2.CC(C)C1=Nc2ncccc2C1.CC(C)C1CC2CCC1C2.CC(C)C1CCC2CC1C2.CC(C)c1ccon1.CC(C)c1nc2ccccc2n1C(C)C.CC(C)c1nc2ncccc2[nH]1.c1ccccc1.c1ccncc1
InChIInChI=1S/C13H18N2.C13H22.C10H12N2.2C10H18.C9H11N3.C6H9NO.C6H6.C5H5N.C5H10O.C4H8O/c1-9(2)13-14-11-7-5-6-8-12(11)15(13)10(3)4;1-9(2)13-6-10-3-11(7-13)5-12(4-10)8-13;1-7(2)9-6-8-4-3-5-11-10(8)12-9;1-7(2)10-4-3-8-5-9(10)6-8;1-7(2)10-6-8-3-4-9(10)5-8;1-6(2)8-11-7-4-3-5-10-9(7)12-8;1-5(2)6-3-4-8-7-6;3*1-2-4-6-5-3-1;1-2-4-5-3-1/h5-10H,1-4H3;9-12H,3-8H2,1-2H3;3-5,7H,6H2,1-2H3;2*7-10H,3-6H2,1-2H3;3-6H,1-2H3,(H,10,11,12);3-5H,1-2H3;1-6H;1-5H;1-5H2;1-4H2
InChIKeyKJQAEVIHFYHCRE-UHFFFAOYSA-N
XLogP24.75
TPSA142.02 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001405.16
LogP ≤ 524.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze benzene;1,2-di(propan-2-yl)benzimidazole;oxane;oxolane;1-propan-2-yladamantane;2-propan-2-ylbicyclo[2.2.1]heptane;2-propan-2-ylbicyclo[3.1.1]heptane;2-propan-2-yl-1H-imidazo[4,5-b]pyridine;3-propan-2-yl-1,2-oxazole;2-propan-2-yl-3H-pyrrolo[2,3-b]pyridine;pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzene;1,2-di(propan-2-yl)benzimidazole;oxane;oxolane;1-propan-2-yladamantane;2-propan-2-ylbicyclo[2.2.1]heptane;2-propan-2-ylbicyclo[3.1.1]heptane;2-propan-2-yl-1H-imidazo[4,5-b]pyridine;3-propan-2-yl-1,2-oxazole;2-propan-2-yl-3H-pyrrolo[2,3-b]pyridine;pyridine?
The IUPAC name of benzene;1,2-di(propan-2-yl)benzimidazole;oxane;oxolane;1-propan-2-yladamantane;2-propan-2-ylbicyclo[2.2.1]heptane;2-propan-2-ylbicyclo[3.1.1]heptane;2-propan-2-yl-1H-imidazo[4,5-b]pyridine;3-propan-2-yl-1,2-oxazole;2-propan-2-yl-3H-pyrrolo[2,3-b]pyridine;pyridine (CID 159153765) is benzene;1,2-di(propan-2-yl)benzimidazole;oxane;oxolane;1-propan-2-yladamantane;2-propan-2-ylbicyclo[2.2.1]heptane;2-propan-2-ylbicyclo[3.1.1]heptane;2-propan-2-yl-1H-imidazo[4,5-b]pyridine;3-propan-2-yl-1,2-oxazole;2-propan-2-yl-3H-pyrrolo[2,3-b]pyridine;pyridine.
What is the SMILES notation for benzene;1,2-di(propan-2-yl)benzimidazole;oxane;oxolane;1-propan-2-yladamantane;2-propan-2-ylbicyclo[2.2.1]heptane;2-propan-2-ylbicyclo[3.1.1]heptane;2-propan-2-yl-1H-imidazo[4,5-b]pyridine;3-propan-2-yl-1,2-oxazole;2-propan-2-yl-3H-pyrrolo[2,3-b]pyridine;pyridine?
The canonical SMILES for benzene;1,2-di(propan-2-yl)benzimidazole;oxane;oxolane;1-propan-2-yladamantane;2-propan-2-ylbicyclo[2.2.1]heptane;2-propan-2-ylbicyclo[3.1.1]heptane;2-propan-2-yl-1H-imidazo[4,5-b]pyridine;3-propan-2-yl-1,2-oxazole;2-propan-2-yl-3H-pyrrolo[2,3-b]pyridine;pyridine is C1CCOC1.C1CCOCC1.CC(C)C12CC3CC(CC(C3)C1)C2.CC(C)C1=Nc2ncccc2C1.CC(C)C1CC2CCC1C2.CC(C)C1CCC2CC1C2.CC(C)c1ccon1.CC(C)c1nc2ccccc2n1C(C)C.CC(C)c1nc2ncccc2[nH]1.c1ccccc1.c1ccncc1.
What is the InChIKey of benzene;1,2-di(propan-2-yl)benzimidazole;oxane;oxolane;1-propan-2-yladamantane;2-propan-2-ylbicyclo[2.2.1]heptane;2-propan-2-ylbicyclo[3.1.1]heptane;2-propan-2-yl-1H-imidazo[4,5-b]pyridine;3-propan-2-yl-1,2-oxazole;2-propan-2-yl-3H-pyrrolo[2,3-b]pyridine;pyridine?
The InChIKey is KJQAEVIHFYHCRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2.C13H22.C10H12N2.2C10H18.C9H11N3.C6H9NO.C6H6.C5H5N.C5H10O.C4H8O/c1-9(2)13-14-11-7-5-6-8-12(11)15(13)10(3)4;1-9(2)13-6-10-3-11(7-13)5-12(4-10)8-13;1-7(2)9-6-8-4-3-5-11-10(8)12-9;1-7(2)10-4-3-8-5-9(10)6-8;1-7(2)10-6-8-3-4-9(10)5-8;1-6(2)8-11-7-4-3-5-10-9(7)12-8;1-5(2)6-3-4-8-7-6;3*1-2-4-6-5-3-1;1-2-4-5-3-1/h5-10H,1-4H3;9-12H,3-8H2,1-2H3;3-5,7H,6H2,1-2H3;2*7-10H,3-6H2,1-2H3;3-6H,1-2H3,(H,10,11,12);3-5H,1-2H3;1-6H;1-5H;1-5H2;1-4H2.
What are the key properties of benzene;1,2-di(propan-2-yl)benzimidazole;oxane;oxolane;1-propan-2-yladamantane;2-propan-2-ylbicyclo[2.2.1]heptane;2-propan-2-ylbicyclo[3.1.1]heptane;2-propan-2-yl-1H-imidazo[4,5-b]pyridine;3-propan-2-yl-1,2-oxazole;2-propan-2-yl-3H-pyrrolo[2,3-b]pyridine;pyridine?
benzene;1,2-di(propan-2-yl)benzimidazole;oxane;oxolane;1-propan-2-yladamantane;2-propan-2-ylbicyclo[2.2.1]heptane;2-propan-2-ylbicyclo[3.1.1]heptane;2-propan-2-yl-1H-imidazo[4,5-b]pyridine;3-propan-2-yl-1,2-oxazole;2-propan-2-yl-3H-pyrrolo[2,3-b]pyridine;pyridine has a molecular weight of 1405.16 g/mol, XLogP of 24.75, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;1,2-di(propan-2-yl)benzimidazole;oxane;oxolane;1-propan-2-yladamantane;2-propan-2-ylbicyclo[2.2.1]heptane;2-propan-2-ylbicyclo[3.1.1]heptane;2-propan-2-yl-1H-imidazo[4,5-b]pyridine;3-propan-2-yl-1,2-oxazole;2-propan-2-yl-3H-pyrrolo[2,3-b]pyridine;pyridine is sourced from PubChem (CID 159153765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).