cumene;5-propan-2-yl-2H-benzotriazole;5-propan-2-yl-1,2-benzoxazole;5-propan-2-yl-2,3-dihydroinden-1-one;5-propan-2-yl-1H-indazole;6-propan-2-yl-1H-isoindole;3-propan-2-ylpyridine

C69H84N8O2 — CID 160714076

IUPACcumene;5-propan-2-yl-2H-benzotriazole;5-propan-2-yl-1,2-benzoxazole;5-propan-2-yl-2,3-dihydroinden-1-one;5-propan-2-yl-1H-indazole;6-propan-2-yl-1H-isoindole;3-propan-2-ylpyridine
SMILESCC(C)c1ccc2[nH]ncc2c1.CC(C)c1ccc2c(c1)CCC2=O.CC(C)c1ccc2c(c1)CN=C2.CC(C)c1ccc2n[nH]nc2c1.CC(C)c1ccc2oncc2c1.CC(C)c1ccccc1.CC(C)c1cccnc1
InChIInChI=1S/C12H14O.C11H13N.C10H12N2.C10H11NO.C9H11N3.C9H12.C8H11N/c1-8(2)9-3-5-11-10(7-9)4-6-12(11)13;1-8(2)9-3-4-10-6-12-7-11(10)5-9;2*1-7(2)8-3-4-10-9(5-8)6-11-12-10;1-6(2)7-3-4-8-9(5-7)11-12-10-8;1-8(2)9-6-4-3-5-7-9;1-7(2)8-4-3-5-9-6-8/h3,5,7-8H,4,6H2,1-2H3;3-6,8H,7H2,1-2H3;3-7H,1-2H3,(H,11,12);3-7H,1-2H3;3-6H,1-2H3,(H,10,11,12);3-8H,1-2H3;3-7H,1-2H3
InChIKeyRSFVRKSSTYOVHC-UHFFFAOYSA-N
MW1057.48 g/mol
LogP18.42
Rot. Bonds7

About cumene;5-propan-2-yl-2H-benzotriazole;5-propan-2-yl-1,2-benzoxazole;5-propan-2-yl-2,3-dihydroinden-1-one;5-propan-2-yl-1H-indazole;6-propan-2-yl-1H-isoindole;3-propan-2-ylpyridine

cumene;5-propan-2-yl-2H-benzotriazole;5-propan-2-yl-1,2-benzoxazole;5-propan-2-yl-2,3-dihydroinden-1-one;5-propan-2-yl-1H-indazole;6-propan-2-yl-1H-isoindole;3-propan-2-ylpyridine (PubChem CID 160714076) has the molecular formula C69H84N8O2 and a molecular weight of 1057.48 g/mol. Its IUPAC name is cumene;5-propan-2-yl-2H-benzotriazole;5-propan-2-yl-1,2-benzoxazole;5-propan-2-yl-2,3-dihydroinden-1-one;5-propan-2-yl-1H-indazole;6-propan-2-yl-1H-isoindole;3-propan-2-ylpyridine.

Molecular Properties

Compound Namecumene;5-propan-2-yl-2H-benzotriazole;5-propan-2-yl-1,2-benzoxazole;5-propan-2-yl-2,3-dihydroinden-1-one;5-propan-2-yl-1H-indazole;6-propan-2-yl-1H-isoindole;3-propan-2-ylpyridine
PubChem CID160714076
Molecular FormulaC69H84N8O2
Molecular Weight1057.48 g/mol
Exact Mass1056.67
IUPAC Namecumene;5-propan-2-yl-2H-benzotriazole;5-propan-2-yl-1,2-benzoxazole;5-propan-2-yl-2,3-dihydroinden-1-one;5-propan-2-yl-1H-indazole;6-propan-2-yl-1H-isoindole;3-propan-2-ylpyridine
SMILESCC(C)c1ccc2[nH]ncc2c1.CC(C)c1ccc2c(c1)CCC2=O.CC(C)c1ccc2c(c1)CN=C2.CC(C)c1ccc2n[nH]nc2c1.CC(C)c1ccc2oncc2c1.CC(C)c1ccccc1.CC(C)c1cccnc1
InChIInChI=1S/C12H14O.C11H13N.C10H12N2.C10H11NO.C9H11N3.C9H12.C8H11N/c1-8(2)9-3-5-11-10(7-9)4-6-12(11)13;1-8(2)9-3-4-10-6-12-7-11(10)5-9;2*1-7(2)8-3-4-10-9(5-8)6-11-12-10;1-6(2)7-3-4-8-9(5-7)11-12-10-8;1-8(2)9-6-4-3-5-7-9;1-7(2)8-4-3-5-9-6-8/h3,5,7-8H,4,6H2,1-2H3;3-6,8H,7H2,1-2H3;3-7H,1-2H3,(H,11,12);3-7H,1-2H3;3-6H,1-2H3,(H,10,11,12);3-8H,1-2H3;3-7H,1-2H3
InChIKeyRSFVRKSSTYOVHC-UHFFFAOYSA-N
XLogP18.42
TPSA138.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001057.48
LogP ≤ 518.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze cumene;5-propan-2-yl-2H-benzotriazole;5-propan-2-yl-1,2-benzoxazole;5-propan-2-yl-2,3-dihydroinden-1-one;5-propan-2-yl-1H-indazole;6-propan-2-yl-1H-isoindole;3-propan-2-ylpyridine with MolForge

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Related Compounds

3-(4-ethylphenyl)-5-(5-pyridin-2-yl-1H-pyrazol-4-yl)-2,1-benzoxazole
CID 11726411
3-(4-ethylphenyl)-5-(5-pyridin-2-yl-1H-pyrazol-4-yl)-2,1-benzoxazole;5-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]-3-phenyl-2,1-benzoxazole
CID 69611621
3,5-dimethyl-4-[3-(5-methyl-1H-pyrazol-4-yl)-4-[phenyl(pyridin-2-yl)methyl]-1H-indazol-6-yl]-1,2-oxazole
CID 118961607
6-[2-[6-(2-isoquinolin-1-ylpropyl)-2H-indazol-3-yl]propyl]-3-propan-2-yl-1,2-benzoxazole
CID 139571487
3-methyl-1,2-benzoxazole;3-methyl-2H-indazole;3-methyl-1H-indole;toluene
CID 157368470
2-chloro-N-[4-(3,5-dimethyl-1,2-benzoxazol-6-yl)phenyl]benzamide;2-chloro-N-[4-(5-methyl-1,2-benzoxazol-6-yl)phenyl]benzamide;2-chloro-N-[4-(5-methyl-1H-indazol-6-yl)phenyl]benzamide;2-chloro-N-[4-(6-methyl-1H-isoindol-5-yl)phenyl]benzamide;2,6-difluoro-N-[4-(5-methyl-1H-indazol-6-yl)phenyl]benzamide;2,6-difluoro-N-[4-(6-methyl-1H-isoindol-5-yl)phenyl]benzamide;3-fluoro-N-[4-(6-methyl-1H-isoindol-5-yl)phenyl]pyridine-4-carboxamide
CID 158065768
ethane;5-methyl-1,2-benzoxazole;6-methyl-1,2-benzoxazole;5-methyl-1H-indazole;6-methyl-1H-indazole;5-methyl-1H-indole
CID 158217845
5-tert-butyl-1,3-dihydroindol-2-one;5-tert-butyl-1H-indazole;5-tert-butyl-3H-indene-1,2-dione;7-tert-butyl-3H-indene-1,2-dione;1-tert-butylindole;2-tert-butyl-1H-indole;3-tert-butyl-1H-indole;4-tert-butyl-1H-indole;5-tert-butyl-1H-indole;6-tert-butyl-1H-indole;7-tert-butyl-1H-indole;3-tert-butyl-6-methyl-1,2-benzoxazole;3-tert-butyl-1-methylindole;3-tert-butyl-2-methyl-1H-indole
CID 158296089
cumene;2-propan-2-yl-1-benzofuran;5-propan-2-yl-1-benzofuran;5-propan-2-yl-2,3-dihydro-1H-indene;5-propan-2-yl-1,3-dihydroindol-2-one;6-propan-2-yl-1H-indazole;2-propan-2-yl-1H-indole;4-propan-2-yl-1H-indole;5-propan-2-yl-1H-indole;6-propan-2-yl-1H-indole;7-propan-2-yl-1H-indole;2-propan-2-ylnaphthalene;4-propan-2-yl-1,2-oxazole;2-propan-2-ylpyridine;4-propan-2-ylpyridine
CID 158304437
1-methyl-3-propan-2-ylindazole;3-propan-2-yl-1,2-benzoxazole;3-propan-2-yl-2H-indazole;1-propan-2-ylisoquinoline
CID 158681454
6-methyl-1,2-benzoxazole;5-methyl-1H-indazole;6-methyl-1H-indazole;5-methyl-1H-indole
CID 159046855
3-tert-butyl-1,2-benzoxazole;2-tert-butyl-2,3-dihydro-1H-indole;3-tert-butyl-2,3-dihydro-1H-indole;3-tert-butyl-2H-indazole;2-tert-butyl-1H-indole;3-tert-butyl-1H-indole;2-tert-butylisoindole;3-tert-butyl-1H-isoindole
CID 159100123

Frequently Asked Questions

What is the IUPAC name of cumene;5-propan-2-yl-2H-benzotriazole;5-propan-2-yl-1,2-benzoxazole;5-propan-2-yl-2,3-dihydroinden-1-one;5-propan-2-yl-1H-indazole;6-propan-2-yl-1H-isoindole;3-propan-2-ylpyridine?
The IUPAC name of cumene;5-propan-2-yl-2H-benzotriazole;5-propan-2-yl-1,2-benzoxazole;5-propan-2-yl-2,3-dihydroinden-1-one;5-propan-2-yl-1H-indazole;6-propan-2-yl-1H-isoindole;3-propan-2-ylpyridine (CID 160714076) is cumene;5-propan-2-yl-2H-benzotriazole;5-propan-2-yl-1,2-benzoxazole;5-propan-2-yl-2,3-dihydroinden-1-one;5-propan-2-yl-1H-indazole;6-propan-2-yl-1H-isoindole;3-propan-2-ylpyridine.
What is the SMILES notation for cumene;5-propan-2-yl-2H-benzotriazole;5-propan-2-yl-1,2-benzoxazole;5-propan-2-yl-2,3-dihydroinden-1-one;5-propan-2-yl-1H-indazole;6-propan-2-yl-1H-isoindole;3-propan-2-ylpyridine?
The canonical SMILES for cumene;5-propan-2-yl-2H-benzotriazole;5-propan-2-yl-1,2-benzoxazole;5-propan-2-yl-2,3-dihydroinden-1-one;5-propan-2-yl-1H-indazole;6-propan-2-yl-1H-isoindole;3-propan-2-ylpyridine is CC(C)c1ccc2[nH]ncc2c1.CC(C)c1ccc2c(c1)CCC2=O.CC(C)c1ccc2c(c1)CN=C2.CC(C)c1ccc2n[nH]nc2c1.CC(C)c1ccc2oncc2c1.CC(C)c1ccccc1.CC(C)c1cccnc1.
What is the InChIKey of cumene;5-propan-2-yl-2H-benzotriazole;5-propan-2-yl-1,2-benzoxazole;5-propan-2-yl-2,3-dihydroinden-1-one;5-propan-2-yl-1H-indazole;6-propan-2-yl-1H-isoindole;3-propan-2-ylpyridine?
The InChIKey is RSFVRKSSTYOVHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O.C11H13N.C10H12N2.C10H11NO.C9H11N3.C9H12.C8H11N/c1-8(2)9-3-5-11-10(7-9)4-6-12(11)13;1-8(2)9-3-4-10-6-12-7-11(10)5-9;2*1-7(2)8-3-4-10-9(5-8)6-11-12-10;1-6(2)7-3-4-8-9(5-7)11-12-10-8;1-8(2)9-6-4-3-5-7-9;1-7(2)8-4-3-5-9-6-8/h3,5,7-8H,4,6H2,1-2H3;3-6,8H,7H2,1-2H3;3-7H,1-2H3,(H,11,12);3-7H,1-2H3;3-6H,1-2H3,(H,10,11,12);3-8H,1-2H3;3-7H,1-2H3.
What are the key properties of cumene;5-propan-2-yl-2H-benzotriazole;5-propan-2-yl-1,2-benzoxazole;5-propan-2-yl-2,3-dihydroinden-1-one;5-propan-2-yl-1H-indazole;6-propan-2-yl-1H-isoindole;3-propan-2-ylpyridine?
cumene;5-propan-2-yl-2H-benzotriazole;5-propan-2-yl-1,2-benzoxazole;5-propan-2-yl-2,3-dihydroinden-1-one;5-propan-2-yl-1H-indazole;6-propan-2-yl-1H-isoindole;3-propan-2-ylpyridine has a molecular weight of 1057.48 g/mol, XLogP of 18.42, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cumene;5-propan-2-yl-2H-benzotriazole;5-propan-2-yl-1,2-benzoxazole;5-propan-2-yl-2,3-dihydroinden-1-one;5-propan-2-yl-1H-indazole;6-propan-2-yl-1H-isoindole;3-propan-2-ylpyridine is sourced from PubChem (CID 160714076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).