bis(1,2,3,4,5,6,7-heptamethylindole);bis(2,4,5,6,7-pentamethyl-1,3-benzothiazole);tetrakis(2,4,5,6,7-pentamethyl-1,3-benzoxazole)

C102H132N8O4S2 — CID 157133933

IUPACbis(1,2,3,4,5,6,7-heptamethylindole);bis(2,4,5,6,7-pentamethyl-1,3-benzothiazole);tetrakis(2,4,5,6,7-pentamethyl-1,3-benzoxazole)
SMILESCc1c(C)c(C)c2c(c1C)c(C)c(C)n2C.Cc1c(C)c(C)c2c(c1C)c(C)c(C)n2C.Cc1nc2c(C)c(C)c(C)c(C)c2o1.Cc1nc2c(C)c(C)c(C)c(C)c2o1.Cc1nc2c(C)c(C)c(C)c(C)c2o1.Cc1nc2c(C)c(C)c(C)c(C)c2o1.Cc1nc2c(C)c(C)c(C)c(C)c2s1.Cc1nc2c(C)c(C)c(C)c(C)c2s1
InChIInChI=1S/2C15H21N.4C12H15NO.2C12H15NS/c2*1-8-9(2)11(4)15-14(10(8)3)12(5)13(6)16(15)7;6*1-6-7(2)9(4)12-11(8(6)3)13-10(5)14-12/h2*1-7H3;6*1-5H3
InChIKeyAJJZQJOBIJJHGX-UHFFFAOYSA-N
MW1598.36 g/mol
LogP29.21
Rot. Bonds

About bis(1,2,3,4,5,6,7-heptamethylindole);bis(2,4,5,6,7-pentamethyl-1,3-benzothiazole);tetrakis(2,4,5,6,7-pentamethyl-1,3-benzoxazole)

bis(1,2,3,4,5,6,7-heptamethylindole);bis(2,4,5,6,7-pentamethyl-1,3-benzothiazole);tetrakis(2,4,5,6,7-pentamethyl-1,3-benzoxazole) (PubChem CID 157133933) has the molecular formula C102H132N8O4S2 and a molecular weight of 1598.36 g/mol. Its IUPAC name is bis(1,2,3,4,5,6,7-heptamethylindole);bis(2,4,5,6,7-pentamethyl-1,3-benzothiazole);tetrakis(2,4,5,6,7-pentamethyl-1,3-benzoxazole).

Molecular Properties

Compound Namebis(1,2,3,4,5,6,7-heptamethylindole);bis(2,4,5,6,7-pentamethyl-1,3-benzothiazole);tetrakis(2,4,5,6,7-pentamethyl-1,3-benzoxazole)
PubChem CID157133933
Molecular FormulaC102H132N8O4S2
Molecular Weight1598.36 g/mol
Exact Mass1596.98
IUPAC Namebis(1,2,3,4,5,6,7-heptamethylindole);bis(2,4,5,6,7-pentamethyl-1,3-benzothiazole);tetrakis(2,4,5,6,7-pentamethyl-1,3-benzoxazole)
SMILESCc1c(C)c(C)c2c(c1C)c(C)c(C)n2C.Cc1c(C)c(C)c2c(c1C)c(C)c(C)n2C.Cc1nc2c(C)c(C)c(C)c(C)c2o1.Cc1nc2c(C)c(C)c(C)c(C)c2o1.Cc1nc2c(C)c(C)c(C)c(C)c2o1.Cc1nc2c(C)c(C)c(C)c(C)c2o1.Cc1nc2c(C)c(C)c(C)c(C)c2s1.Cc1nc2c(C)c(C)c(C)c(C)c2s1
InChIInChI=1S/2C15H21N.4C12H15NO.2C12H15NS/c2*1-8-9(2)11(4)15-14(10(8)3)12(5)13(6)16(15)7;6*1-6-7(2)9(4)12-11(8(6)3)13-10(5)14-12/h2*1-7H3;6*1-5H3
InChIKeyAJJZQJOBIJJHGX-UHFFFAOYSA-N
XLogP29.21
TPSA139.76 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001598.36
LogP ≤ 529.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze bis(1,2,3,4,5,6,7-heptamethylindole);bis(2,4,5,6,7-pentamethyl-1,3-benzothiazole);tetrakis(2,4,5,6,7-pentamethyl-1,3-benzoxazole) with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(1,2,3,4,5,6,7-heptamethylindole);bis(2,4,5,6,7-pentamethyl-1,3-benzothiazole);tetrakis(2,4,5,6,7-pentamethyl-1,3-benzoxazole)?
The IUPAC name of bis(1,2,3,4,5,6,7-heptamethylindole);bis(2,4,5,6,7-pentamethyl-1,3-benzothiazole);tetrakis(2,4,5,6,7-pentamethyl-1,3-benzoxazole) (CID 157133933) is bis(1,2,3,4,5,6,7-heptamethylindole);bis(2,4,5,6,7-pentamethyl-1,3-benzothiazole);tetrakis(2,4,5,6,7-pentamethyl-1,3-benzoxazole).
What is the SMILES notation for bis(1,2,3,4,5,6,7-heptamethylindole);bis(2,4,5,6,7-pentamethyl-1,3-benzothiazole);tetrakis(2,4,5,6,7-pentamethyl-1,3-benzoxazole)?
The canonical SMILES for bis(1,2,3,4,5,6,7-heptamethylindole);bis(2,4,5,6,7-pentamethyl-1,3-benzothiazole);tetrakis(2,4,5,6,7-pentamethyl-1,3-benzoxazole) is Cc1c(C)c(C)c2c(c1C)c(C)c(C)n2C.Cc1c(C)c(C)c2c(c1C)c(C)c(C)n2C.Cc1nc2c(C)c(C)c(C)c(C)c2o1.Cc1nc2c(C)c(C)c(C)c(C)c2o1.Cc1nc2c(C)c(C)c(C)c(C)c2o1.Cc1nc2c(C)c(C)c(C)c(C)c2o1.Cc1nc2c(C)c(C)c(C)c(C)c2s1.Cc1nc2c(C)c(C)c(C)c(C)c2s1.
What is the InChIKey of bis(1,2,3,4,5,6,7-heptamethylindole);bis(2,4,5,6,7-pentamethyl-1,3-benzothiazole);tetrakis(2,4,5,6,7-pentamethyl-1,3-benzoxazole)?
The InChIKey is AJJZQJOBIJJHGX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H21N.4C12H15NO.2C12H15NS/c2*1-8-9(2)11(4)15-14(10(8)3)12(5)13(6)16(15)7;6*1-6-7(2)9(4)12-11(8(6)3)13-10(5)14-12/h2*1-7H3;6*1-5H3.
What are the key properties of bis(1,2,3,4,5,6,7-heptamethylindole);bis(2,4,5,6,7-pentamethyl-1,3-benzothiazole);tetrakis(2,4,5,6,7-pentamethyl-1,3-benzoxazole)?
bis(1,2,3,4,5,6,7-heptamethylindole);bis(2,4,5,6,7-pentamethyl-1,3-benzothiazole);tetrakis(2,4,5,6,7-pentamethyl-1,3-benzoxazole) has a molecular weight of 1598.36 g/mol, XLogP of 29.21, 0 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,2,3,4,5,6,7-heptamethylindole);bis(2,4,5,6,7-pentamethyl-1,3-benzothiazole);tetrakis(2,4,5,6,7-pentamethyl-1,3-benzoxazole) is sourced from PubChem (CID 157133933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).