bis(1,2,3,4,5,6,7-heptamethylisoindole);1,3,4,5,6,7-hexamethyl-2-benzofuran;bis(2,3,4,5,6,7-hexamethyl-1-benzofuran);1,3,4,5,6,7-hexamethyl-2-benzothiophene;2,3,4,5,6,7-hexamethylindazole

C99H132N4O3S — CID 157381925

IUPACbis(1,2,3,4,5,6,7-heptamethylisoindole);1,3,4,5,6,7-hexamethyl-2-benzofuran;bis(2,3,4,5,6,7-hexamethyl-1-benzofuran);1,3,4,5,6,7-hexamethyl-2-benzothiophene;2,3,4,5,6,7-hexamethylindazole
SMILESCc1c(C)c(C)c2c(C)n(C)c(C)c2c1C.Cc1c(C)c(C)c2c(C)n(C)c(C)c2c1C.Cc1c(C)c(C)c2c(C)n(C)nc2c1C.Cc1c(C)c(C)c2c(C)oc(C)c2c1C.Cc1c(C)c(C)c2c(C)sc(C)c2c1C.Cc1oc2c(C)c(C)c(C)c(C)c2c1C.Cc1oc2c(C)c(C)c(C)c(C)c2c1C
InChIInChI=1S/2C15H21N.3C14H18O.C14H18S.C13H18N2/c2*1-8-9(2)11(4)15-13(6)16(7)12(5)14(15)10(8)3;1-7-8(2)10(4)14-12(6)15-11(5)13(14)9(7)3;2*1-7-8(2)10(4)14-13(9(7)3)11(5)12(6)15-14;1-7-8(2)10(4)14-12(6)15-11(5)13(14)9(7)3;1-7-8(2)10(4)13-12(9(7)3)11(5)15(6)14-13/h2*1-7H3;5*1-6H3
InChIKeyBKZGJQKNMBPPAK-UHFFFAOYSA-N
MW1458.24 g/mol
LogP28.77
Rot. Bonds

About bis(1,2,3,4,5,6,7-heptamethylisoindole);1,3,4,5,6,7-hexamethyl-2-benzofuran;bis(2,3,4,5,6,7-hexamethyl-1-benzofuran);1,3,4,5,6,7-hexamethyl-2-benzothiophene;2,3,4,5,6,7-hexamethylindazole

bis(1,2,3,4,5,6,7-heptamethylisoindole);1,3,4,5,6,7-hexamethyl-2-benzofuran;bis(2,3,4,5,6,7-hexamethyl-1-benzofuran);1,3,4,5,6,7-hexamethyl-2-benzothiophene;2,3,4,5,6,7-hexamethylindazole (PubChem CID 157381925) has the molecular formula C99H132N4O3S and a molecular weight of 1458.24 g/mol. Its IUPAC name is bis(1,2,3,4,5,6,7-heptamethylisoindole);1,3,4,5,6,7-hexamethyl-2-benzofuran;bis(2,3,4,5,6,7-hexamethyl-1-benzofuran);1,3,4,5,6,7-hexamethyl-2-benzothiophene;2,3,4,5,6,7-hexamethylindazole.

Molecular Properties

Compound Namebis(1,2,3,4,5,6,7-heptamethylisoindole);1,3,4,5,6,7-hexamethyl-2-benzofuran;bis(2,3,4,5,6,7-hexamethyl-1-benzofuran);1,3,4,5,6,7-hexamethyl-2-benzothiophene;2,3,4,5,6,7-hexamethylindazole
PubChem CID157381925
Molecular FormulaC99H132N4O3S
Molecular Weight1458.24 g/mol
Exact Mass1457.00
IUPAC Namebis(1,2,3,4,5,6,7-heptamethylisoindole);1,3,4,5,6,7-hexamethyl-2-benzofuran;bis(2,3,4,5,6,7-hexamethyl-1-benzofuran);1,3,4,5,6,7-hexamethyl-2-benzothiophene;2,3,4,5,6,7-hexamethylindazole
SMILESCc1c(C)c(C)c2c(C)n(C)c(C)c2c1C.Cc1c(C)c(C)c2c(C)n(C)c(C)c2c1C.Cc1c(C)c(C)c2c(C)n(C)nc2c1C.Cc1c(C)c(C)c2c(C)oc(C)c2c1C.Cc1c(C)c(C)c2c(C)sc(C)c2c1C.Cc1oc2c(C)c(C)c(C)c(C)c2c1C.Cc1oc2c(C)c(C)c(C)c(C)c2c1C
InChIInChI=1S/2C15H21N.3C14H18O.C14H18S.C13H18N2/c2*1-8-9(2)11(4)15-13(6)16(7)12(5)14(15)10(8)3;1-7-8(2)10(4)14-12(6)15-11(5)13(14)9(7)3;2*1-7-8(2)10(4)14-13(9(7)3)11(5)12(6)15-14;1-7-8(2)10(4)14-12(6)15-11(5)13(14)9(7)3;1-7-8(2)10(4)13-12(9(7)3)11(5)15(6)14-13/h2*1-7H3;5*1-6H3
InChIKeyBKZGJQKNMBPPAK-UHFFFAOYSA-N
XLogP28.77
TPSA67.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms107
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001458.24
LogP ≤ 528.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze bis(1,2,3,4,5,6,7-heptamethylisoindole);1,3,4,5,6,7-hexamethyl-2-benzofuran;bis(2,3,4,5,6,7-hexamethyl-1-benzofuran);1,3,4,5,6,7-hexamethyl-2-benzothiophene;2,3,4,5,6,7-hexamethylindazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(1,2,3,4,5,6,7-heptamethylisoindole);1,3,4,5,6,7-hexamethyl-2-benzofuran;bis(2,3,4,5,6,7-hexamethyl-1-benzofuran);1,3,4,5,6,7-hexamethyl-2-benzothiophene;2,3,4,5,6,7-hexamethylindazole?
The IUPAC name of bis(1,2,3,4,5,6,7-heptamethylisoindole);1,3,4,5,6,7-hexamethyl-2-benzofuran;bis(2,3,4,5,6,7-hexamethyl-1-benzofuran);1,3,4,5,6,7-hexamethyl-2-benzothiophene;2,3,4,5,6,7-hexamethylindazole (CID 157381925) is bis(1,2,3,4,5,6,7-heptamethylisoindole);1,3,4,5,6,7-hexamethyl-2-benzofuran;bis(2,3,4,5,6,7-hexamethyl-1-benzofuran);1,3,4,5,6,7-hexamethyl-2-benzothiophene;2,3,4,5,6,7-hexamethylindazole.
What is the SMILES notation for bis(1,2,3,4,5,6,7-heptamethylisoindole);1,3,4,5,6,7-hexamethyl-2-benzofuran;bis(2,3,4,5,6,7-hexamethyl-1-benzofuran);1,3,4,5,6,7-hexamethyl-2-benzothiophene;2,3,4,5,6,7-hexamethylindazole?
The canonical SMILES for bis(1,2,3,4,5,6,7-heptamethylisoindole);1,3,4,5,6,7-hexamethyl-2-benzofuran;bis(2,3,4,5,6,7-hexamethyl-1-benzofuran);1,3,4,5,6,7-hexamethyl-2-benzothiophene;2,3,4,5,6,7-hexamethylindazole is Cc1c(C)c(C)c2c(C)n(C)c(C)c2c1C.Cc1c(C)c(C)c2c(C)n(C)c(C)c2c1C.Cc1c(C)c(C)c2c(C)n(C)nc2c1C.Cc1c(C)c(C)c2c(C)oc(C)c2c1C.Cc1c(C)c(C)c2c(C)sc(C)c2c1C.Cc1oc2c(C)c(C)c(C)c(C)c2c1C.Cc1oc2c(C)c(C)c(C)c(C)c2c1C.
What is the InChIKey of bis(1,2,3,4,5,6,7-heptamethylisoindole);1,3,4,5,6,7-hexamethyl-2-benzofuran;bis(2,3,4,5,6,7-hexamethyl-1-benzofuran);1,3,4,5,6,7-hexamethyl-2-benzothiophene;2,3,4,5,6,7-hexamethylindazole?
The InChIKey is BKZGJQKNMBPPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H21N.3C14H18O.C14H18S.C13H18N2/c2*1-8-9(2)11(4)15-13(6)16(7)12(5)14(15)10(8)3;1-7-8(2)10(4)14-12(6)15-11(5)13(14)9(7)3;2*1-7-8(2)10(4)14-13(9(7)3)11(5)12(6)15-14;1-7-8(2)10(4)14-12(6)15-11(5)13(14)9(7)3;1-7-8(2)10(4)13-12(9(7)3)11(5)15(6)14-13/h2*1-7H3;5*1-6H3.
What are the key properties of bis(1,2,3,4,5,6,7-heptamethylisoindole);1,3,4,5,6,7-hexamethyl-2-benzofuran;bis(2,3,4,5,6,7-hexamethyl-1-benzofuran);1,3,4,5,6,7-hexamethyl-2-benzothiophene;2,3,4,5,6,7-hexamethylindazole?
bis(1,2,3,4,5,6,7-heptamethylisoindole);1,3,4,5,6,7-hexamethyl-2-benzofuran;bis(2,3,4,5,6,7-hexamethyl-1-benzofuran);1,3,4,5,6,7-hexamethyl-2-benzothiophene;2,3,4,5,6,7-hexamethylindazole has a molecular weight of 1458.24 g/mol, XLogP of 28.77, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,2,3,4,5,6,7-heptamethylisoindole);1,3,4,5,6,7-hexamethyl-2-benzofuran;bis(2,3,4,5,6,7-hexamethyl-1-benzofuran);1,3,4,5,6,7-hexamethyl-2-benzothiophene;2,3,4,5,6,7-hexamethylindazole is sourced from PubChem (CID 157381925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).