2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indene;1H-indazole;tris(2-methylpropane)

C36H54N2O2 — CID 159673599

IUPAC2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indene;1H-indazole;tris(2-methylpropane)
SMILESCC(C)C.CC(C)C.CC(C)C.c1ccc2[nH]ncc2c1.c1ccc2c(c1)CCC2.c1ccc2c(c1)OCCO2
InChIInChI=1S/C9H10.C8H8O2.C7H6N2.3C4H10/c1-2-5-9-7-3-6-8(9)4-1;1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-7-6(3-1)5-8-9-7;3*1-4(2)3/h1-2,4-5H,3,6-7H2;1-4H,5-6H2;1-5H,(H,8,9);3*4H,1-3H3
InChIKeyMUHRUOFCLKOYLN-UHFFFAOYSA-N
MW546.84 g/mol
LogP10.18
Rot. Bonds

About 2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indene;1H-indazole;tris(2-methylpropane)

2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indene;1H-indazole;tris(2-methylpropane) (PubChem CID 159673599) has the molecular formula C36H54N2O2 and a molecular weight of 546.84 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indene;1H-indazole;tris(2-methylpropane).

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indene;1H-indazole;tris(2-methylpropane)
PubChem CID159673599
Molecular FormulaC36H54N2O2
Molecular Weight546.84 g/mol
Exact Mass546.42
IUPAC Name2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indene;1H-indazole;tris(2-methylpropane)
SMILESCC(C)C.CC(C)C.CC(C)C.c1ccc2[nH]ncc2c1.c1ccc2c(c1)CCC2.c1ccc2c(c1)OCCO2
InChIInChI=1S/C9H10.C8H8O2.C7H6N2.3C4H10/c1-2-5-9-7-3-6-8(9)4-1;1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-7-6(3-1)5-8-9-7;3*1-4(2)3/h1-2,4-5H,3,6-7H2;1-4H,5-6H2;1-5H,(H,8,9);3*4H,1-3H3
InChIKeyMUHRUOFCLKOYLN-UHFFFAOYSA-N
XLogP10.18
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.84
LogP ≤ 510.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-indazole
CID 56708712
5-(1-Methyl-2-phenoxyethoxy)-1h-indazole
CID 22933891
5-(2-methoxy-2-phenylethoxy)-1H-indazole
CID 67453459
4-(1,3-benzodioxol-2-yl)-1H-indazole
CID 91171355
6-Benzyloxy-1-[(E)-2-(1H-indazol-6-yl)vinyl]-7-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 121395774
2-[4-[(E)-1-(1H-indazol-5-yl)-2-(2-propan-2-ylphenyl)but-1-enyl]phenoxy]ethanamine
CID 124091059
5-[(E)-2-(4-butoxyphenyl)-1-phenylbut-1-enyl]-1H-indazole
CID 141327837
6-ethyl-1H-indazole;6-methyl-2,3-dihydro-1,4-benzodioxine
CID 142825866
5-[(E)-2-phenyl-1-(4-propoxyphenyl)but-1-enyl]-1H-indazole
CID 145199698
4-[(8-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)methyl]-1H-indazole
CID 145267485
(E)-3-[4-[(E)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-ene-1,1-diol
CID 153658999
4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1H-indazole
CID 155432804

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indene;1H-indazole;tris(2-methylpropane)?
The IUPAC name of 2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indene;1H-indazole;tris(2-methylpropane) (CID 159673599) is 2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indene;1H-indazole;tris(2-methylpropane).
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indene;1H-indazole;tris(2-methylpropane)?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indene;1H-indazole;tris(2-methylpropane) is CC(C)C.CC(C)C.CC(C)C.c1ccc2[nH]ncc2c1.c1ccc2c(c1)CCC2.c1ccc2c(c1)OCCO2.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indene;1H-indazole;tris(2-methylpropane)?
The InChIKey is MUHRUOFCLKOYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10.C8H8O2.C7H6N2.3C4H10/c1-2-5-9-7-3-6-8(9)4-1;1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-7-6(3-1)5-8-9-7;3*1-4(2)3/h1-2,4-5H,3,6-7H2;1-4H,5-6H2;1-5H,(H,8,9);3*4H,1-3H3.
What are the key properties of 2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indene;1H-indazole;tris(2-methylpropane)?
2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indene;1H-indazole;tris(2-methylpropane) has a molecular weight of 546.84 g/mol, XLogP of 10.18, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indene;1H-indazole;tris(2-methylpropane) is sourced from PubChem (CID 159673599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).