4,7-di(propan-2-yl)-1,3-benzothiazole;4,7-di(propan-2-yl)-2,3-dihydroinden-1-one;bis(1,4-di(propan-2-yl)naphthalene);5,8-di(propan-2-yl)-1,2,3,4-tetrahydronaphthalene;2-methylidene-4,7-di(propan-2-yl)-1,3-dihydroindole;4-propan-2-yl-1H-benzimidazole;7-propan-2-yl-1,3-benzothiazole

C111H145N5OS2 — CID 161456627

IUPAC4,7-di(propan-2-yl)-1,3-benzothiazole;4,7-di(propan-2-yl)-2,3-dihydroinden-1-one;bis(1,4-di(propan-2-yl)naphthalene);5,8-di(propan-2-yl)-1,2,3,4-tetrahydronaphthalene;2-methylidene-4,7-di(propan-2-yl)-1,3-dihydroindole;4-propan-2-yl-1H-benzimidazole;7-propan-2-yl-1,3-benzothiazole
SMILESC=C1Cc2c(C(C)C)ccc(C(C)C)c2N1.CC(C)c1ccc(C(C)C)c2c1CCC2=O.CC(C)c1ccc(C(C)C)c2c1CCCC2.CC(C)c1ccc(C(C)C)c2ccccc12.CC(C)c1ccc(C(C)C)c2ccccc12.CC(C)c1ccc(C(C)C)c2scnc12.CC(C)c1cccc2[nH]cnc12.CC(C)c1cccc2ncsc12
InChIInChI=1S/C16H24.2C16H20.C15H21N.C15H20O.C13H17NS.C10H12N2.C10H11NS/c3*1-11(2)13-9-10-14(12(3)4)16-8-6-5-7-15(13)16;1-9(2)12-6-7-13(10(3)4)15-14(12)8-11(5)16-15;1-9(2)11-5-6-12(10(3)4)15-13(11)7-8-14(15)16;1-8(2)10-5-6-11(9(3)4)13-12(10)14-7-15-13;2*1-7(2)8-4-3-5-9-10(8)12-6-11-9/h9-12H,5-8H2,1-4H3;2*5-12H,1-4H3;6-7,9-10,16H,5,8H2,1-4H3;5-6,9-10H,7-8H2,1-4H3;5-9H,1-4H3;3-7H,1-2H3,(H,11,12);3-7H,1-2H3
InChIKeyWBFVCTLNEPBHQJ-UHFFFAOYSA-N
MW1629.55 g/mol
LogP34.11
Rot. Bonds14

About 4,7-di(propan-2-yl)-1,3-benzothiazole;4,7-di(propan-2-yl)-2,3-dihydroinden-1-one;bis(1,4-di(propan-2-yl)naphthalene);5,8-di(propan-2-yl)-1,2,3,4-tetrahydronaphthalene;2-methylidene-4,7-di(propan-2-yl)-1,3-dihydroindole;4-propan-2-yl-1H-benzimidazole;7-propan-2-yl-1,3-benzothiazole

4,7-di(propan-2-yl)-1,3-benzothiazole;4,7-di(propan-2-yl)-2,3-dihydroinden-1-one;bis(1,4-di(propan-2-yl)naphthalene);5,8-di(propan-2-yl)-1,2,3,4-tetrahydronaphthalene;2-methylidene-4,7-di(propan-2-yl)-1,3-dihydroindole;4-propan-2-yl-1H-benzimidazole;7-propan-2-yl-1,3-benzothiazole (PubChem CID 161456627) has the molecular formula C111H145N5OS2 and a molecular weight of 1629.55 g/mol. Its IUPAC name is 4,7-di(propan-2-yl)-1,3-benzothiazole;4,7-di(propan-2-yl)-2,3-dihydroinden-1-one;bis(1,4-di(propan-2-yl)naphthalene);5,8-di(propan-2-yl)-1,2,3,4-tetrahydronaphthalene;2-methylidene-4,7-di(propan-2-yl)-1,3-dihydroindole;4-propan-2-yl-1H-benzimidazole;7-propan-2-yl-1,3-benzothiazole.

Molecular Properties

Compound Name4,7-di(propan-2-yl)-1,3-benzothiazole;4,7-di(propan-2-yl)-2,3-dihydroinden-1-one;bis(1,4-di(propan-2-yl)naphthalene);5,8-di(propan-2-yl)-1,2,3,4-tetrahydronaphthalene;2-methylidene-4,7-di(propan-2-yl)-1,3-dihydroindole;4-propan-2-yl-1H-benzimidazole;7-propan-2-yl-1,3-benzothiazole
PubChem CID161456627
Molecular FormulaC111H145N5OS2
Molecular Weight1629.55 g/mol
Exact Mass1628.09
IUPAC Name4,7-di(propan-2-yl)-1,3-benzothiazole;4,7-di(propan-2-yl)-2,3-dihydroinden-1-one;bis(1,4-di(propan-2-yl)naphthalene);5,8-di(propan-2-yl)-1,2,3,4-tetrahydronaphthalene;2-methylidene-4,7-di(propan-2-yl)-1,3-dihydroindole;4-propan-2-yl-1H-benzimidazole;7-propan-2-yl-1,3-benzothiazole
SMILESC=C1Cc2c(C(C)C)ccc(C(C)C)c2N1.CC(C)c1ccc(C(C)C)c2c1CCC2=O.CC(C)c1ccc(C(C)C)c2c1CCCC2.CC(C)c1ccc(C(C)C)c2ccccc12.CC(C)c1ccc(C(C)C)c2ccccc12.CC(C)c1ccc(C(C)C)c2scnc12.CC(C)c1cccc2[nH]cnc12.CC(C)c1cccc2ncsc12
InChIInChI=1S/C16H24.2C16H20.C15H21N.C15H20O.C13H17NS.C10H12N2.C10H11NS/c3*1-11(2)13-9-10-14(12(3)4)16-8-6-5-7-15(13)16;1-9(2)12-6-7-13(10(3)4)15-14(12)8-11(5)16-15;1-9(2)11-5-6-12(10(3)4)15-13(11)7-8-14(15)16;1-8(2)10-5-6-11(9(3)4)13-12(10)14-7-15-13;2*1-7(2)8-4-3-5-9-10(8)12-6-11-9/h9-12H,5-8H2,1-4H3;2*5-12H,1-4H3;6-7,9-10,16H,5,8H2,1-4H3;5-6,9-10H,7-8H2,1-4H3;5-9H,1-4H3;3-7H,1-2H3,(H,11,12);3-7H,1-2H3
InChIKeyWBFVCTLNEPBHQJ-UHFFFAOYSA-N
XLogP34.11
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms119
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001629.55
LogP ≤ 534.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4,7-di(propan-2-yl)-1,3-benzothiazole;4,7-di(propan-2-yl)-2,3-dihydroinden-1-one;bis(1,4-di(propan-2-yl)naphthalene);5,8-di(propan-2-yl)-1,2,3,4-tetrahydronaphthalene;2-methylidene-4,7-di(propan-2-yl)-1,3-dihydroindole;4-propan-2-yl-1H-benzimidazole;7-propan-2-yl-1,3-benzothiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,7-di(propan-2-yl)-1,3-benzothiazole;4,7-di(propan-2-yl)-2,3-dihydroinden-1-one;bis(1,4-di(propan-2-yl)naphthalene);5,8-di(propan-2-yl)-1,2,3,4-tetrahydronaphthalene;2-methylidene-4,7-di(propan-2-yl)-1,3-dihydroindole;4-propan-2-yl-1H-benzimidazole;7-propan-2-yl-1,3-benzothiazole?
The IUPAC name of 4,7-di(propan-2-yl)-1,3-benzothiazole;4,7-di(propan-2-yl)-2,3-dihydroinden-1-one;bis(1,4-di(propan-2-yl)naphthalene);5,8-di(propan-2-yl)-1,2,3,4-tetrahydronaphthalene;2-methylidene-4,7-di(propan-2-yl)-1,3-dihydroindole;4-propan-2-yl-1H-benzimidazole;7-propan-2-yl-1,3-benzothiazole (CID 161456627) is 4,7-di(propan-2-yl)-1,3-benzothiazole;4,7-di(propan-2-yl)-2,3-dihydroinden-1-one;bis(1,4-di(propan-2-yl)naphthalene);5,8-di(propan-2-yl)-1,2,3,4-tetrahydronaphthalene;2-methylidene-4,7-di(propan-2-yl)-1,3-dihydroindole;4-propan-2-yl-1H-benzimidazole;7-propan-2-yl-1,3-benzothiazole.
What is the SMILES notation for 4,7-di(propan-2-yl)-1,3-benzothiazole;4,7-di(propan-2-yl)-2,3-dihydroinden-1-one;bis(1,4-di(propan-2-yl)naphthalene);5,8-di(propan-2-yl)-1,2,3,4-tetrahydronaphthalene;2-methylidene-4,7-di(propan-2-yl)-1,3-dihydroindole;4-propan-2-yl-1H-benzimidazole;7-propan-2-yl-1,3-benzothiazole?
The canonical SMILES for 4,7-di(propan-2-yl)-1,3-benzothiazole;4,7-di(propan-2-yl)-2,3-dihydroinden-1-one;bis(1,4-di(propan-2-yl)naphthalene);5,8-di(propan-2-yl)-1,2,3,4-tetrahydronaphthalene;2-methylidene-4,7-di(propan-2-yl)-1,3-dihydroindole;4-propan-2-yl-1H-benzimidazole;7-propan-2-yl-1,3-benzothiazole is C=C1Cc2c(C(C)C)ccc(C(C)C)c2N1.CC(C)c1ccc(C(C)C)c2c1CCC2=O.CC(C)c1ccc(C(C)C)c2c1CCCC2.CC(C)c1ccc(C(C)C)c2ccccc12.CC(C)c1ccc(C(C)C)c2ccccc12.CC(C)c1ccc(C(C)C)c2scnc12.CC(C)c1cccc2[nH]cnc12.CC(C)c1cccc2ncsc12.
What is the InChIKey of 4,7-di(propan-2-yl)-1,3-benzothiazole;4,7-di(propan-2-yl)-2,3-dihydroinden-1-one;bis(1,4-di(propan-2-yl)naphthalene);5,8-di(propan-2-yl)-1,2,3,4-tetrahydronaphthalene;2-methylidene-4,7-di(propan-2-yl)-1,3-dihydroindole;4-propan-2-yl-1H-benzimidazole;7-propan-2-yl-1,3-benzothiazole?
The InChIKey is WBFVCTLNEPBHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24.2C16H20.C15H21N.C15H20O.C13H17NS.C10H12N2.C10H11NS/c3*1-11(2)13-9-10-14(12(3)4)16-8-6-5-7-15(13)16;1-9(2)12-6-7-13(10(3)4)15-14(12)8-11(5)16-15;1-9(2)11-5-6-12(10(3)4)15-13(11)7-8-14(15)16;1-8(2)10-5-6-11(9(3)4)13-12(10)14-7-15-13;2*1-7(2)8-4-3-5-9-10(8)12-6-11-9/h9-12H,5-8H2,1-4H3;2*5-12H,1-4H3;6-7,9-10,16H,5,8H2,1-4H3;5-6,9-10H,7-8H2,1-4H3;5-9H,1-4H3;3-7H,1-2H3,(H,11,12);3-7H,1-2H3.
What are the key properties of 4,7-di(propan-2-yl)-1,3-benzothiazole;4,7-di(propan-2-yl)-2,3-dihydroinden-1-one;bis(1,4-di(propan-2-yl)naphthalene);5,8-di(propan-2-yl)-1,2,3,4-tetrahydronaphthalene;2-methylidene-4,7-di(propan-2-yl)-1,3-dihydroindole;4-propan-2-yl-1H-benzimidazole;7-propan-2-yl-1,3-benzothiazole?
4,7-di(propan-2-yl)-1,3-benzothiazole;4,7-di(propan-2-yl)-2,3-dihydroinden-1-one;bis(1,4-di(propan-2-yl)naphthalene);5,8-di(propan-2-yl)-1,2,3,4-tetrahydronaphthalene;2-methylidene-4,7-di(propan-2-yl)-1,3-dihydroindole;4-propan-2-yl-1H-benzimidazole;7-propan-2-yl-1,3-benzothiazole has a molecular weight of 1629.55 g/mol, XLogP of 34.11, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-di(propan-2-yl)-1,3-benzothiazole;4,7-di(propan-2-yl)-2,3-dihydroinden-1-one;bis(1,4-di(propan-2-yl)naphthalene);5,8-di(propan-2-yl)-1,2,3,4-tetrahydronaphthalene;2-methylidene-4,7-di(propan-2-yl)-1,3-dihydroindole;4-propan-2-yl-1H-benzimidazole;7-propan-2-yl-1,3-benzothiazole is sourced from PubChem (CID 161456627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).