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

C108H147N11OS — CID 158744854

IUPAC1,2,3,4,5,6,7-heptamethylindole;bis(1,2,3,4,5,6,7-heptamethylisoindole);bis(1,3,4,5,6,7-hexamethylindazole);2,3,4,5,6,7-hexamethylindazole;3,4,5,6,7-pentamethyl-1,2-benzothiazole;3,4,5,6,7-pentamethyl-1,2-benzoxazole
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)noc2c1C.Cc1c(C)c(C)c2c(C)nsc2c1C.Cc1c(C)c(C)c2c(c(C)nn2C)c1C.Cc1c(C)c(C)c2c(c(C)nn2C)c1C.Cc1c(C)c(C)c2c(c1C)c(C)c(C)n2C
InChIInChI=1S/3C15H21N.3C13H18N2.C12H15NO.C12H15NS/c2*1-8-9(2)11(4)15-13(6)16(7)12(5)14(15)10(8)3;1-8-9(2)11(4)15-14(10(8)3)12(5)13(6)16(15)7;1-7-8(2)10(4)13-12(9(7)3)11(5)15(6)14-13;2*1-7-8(2)10(4)13-12(9(7)3)11(5)14-15(13)6;2*1-6-7(2)9(4)12-11(8(6)3)10(5)13-14-12/h3*1-7H3;3*1-6H3;2*1-5H3
InChIKeyIMTIOZQRENHODK-UHFFFAOYSA-N
MW1647.51 g/mol
LogP28.64
Rot. Bonds

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

1,2,3,4,5,6,7-heptamethylindole;bis(1,2,3,4,5,6,7-heptamethylisoindole);bis(1,3,4,5,6,7-hexamethylindazole);2,3,4,5,6,7-hexamethylindazole;3,4,5,6,7-pentamethyl-1,2-benzothiazole;3,4,5,6,7-pentamethyl-1,2-benzoxazole (PubChem CID 158744854) has the molecular formula C108H147N11OS and a molecular weight of 1647.51 g/mol. Its IUPAC name is 1,2,3,4,5,6,7-heptamethylindole;bis(1,2,3,4,5,6,7-heptamethylisoindole);bis(1,3,4,5,6,7-hexamethylindazole);2,3,4,5,6,7-hexamethylindazole;3,4,5,6,7-pentamethyl-1,2-benzothiazole;3,4,5,6,7-pentamethyl-1,2-benzoxazole.

Molecular Properties

Compound Name1,2,3,4,5,6,7-heptamethylindole;bis(1,2,3,4,5,6,7-heptamethylisoindole);bis(1,3,4,5,6,7-hexamethylindazole);2,3,4,5,6,7-hexamethylindazole;3,4,5,6,7-pentamethyl-1,2-benzothiazole;3,4,5,6,7-pentamethyl-1,2-benzoxazole
PubChem CID158744854
Molecular FormulaC108H147N11OS
Molecular Weight1647.51 g/mol
Exact Mass1646.15
IUPAC Name1,2,3,4,5,6,7-heptamethylindole;bis(1,2,3,4,5,6,7-heptamethylisoindole);bis(1,3,4,5,6,7-hexamethylindazole);2,3,4,5,6,7-hexamethylindazole;3,4,5,6,7-pentamethyl-1,2-benzothiazole;3,4,5,6,7-pentamethyl-1,2-benzoxazole
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)noc2c1C.Cc1c(C)c(C)c2c(C)nsc2c1C.Cc1c(C)c(C)c2c(c(C)nn2C)c1C.Cc1c(C)c(C)c2c(c(C)nn2C)c1C.Cc1c(C)c(C)c2c(c1C)c(C)c(C)n2C
InChIInChI=1S/3C15H21N.3C13H18N2.C12H15NO.C12H15NS/c2*1-8-9(2)11(4)15-13(6)16(7)12(5)14(15)10(8)3;1-8-9(2)11(4)15-14(10(8)3)12(5)13(6)16(15)7;1-7-8(2)10(4)13-12(9(7)3)11(5)15(6)14-13;2*1-7-8(2)10(4)13-12(9(7)3)11(5)14-15(13)6;2*1-6-7(2)9(4)12-11(8(6)3)10(5)13-14-12/h3*1-7H3;3*1-6H3;2*1-5H3
InChIKeyIMTIOZQRENHODK-UHFFFAOYSA-N
XLogP28.64
TPSA107.17 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds
Heavy Atoms121
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001647.51
LogP ≤ 528.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6,7-heptamethylindole;bis(1,2,3,4,5,6,7-heptamethylisoindole);bis(1,3,4,5,6,7-hexamethylindazole);2,3,4,5,6,7-hexamethylindazole;3,4,5,6,7-pentamethyl-1,2-benzothiazole;3,4,5,6,7-pentamethyl-1,2-benzoxazole?
The IUPAC name of 1,2,3,4,5,6,7-heptamethylindole;bis(1,2,3,4,5,6,7-heptamethylisoindole);bis(1,3,4,5,6,7-hexamethylindazole);2,3,4,5,6,7-hexamethylindazole;3,4,5,6,7-pentamethyl-1,2-benzothiazole;3,4,5,6,7-pentamethyl-1,2-benzoxazole (CID 158744854) is 1,2,3,4,5,6,7-heptamethylindole;bis(1,2,3,4,5,6,7-heptamethylisoindole);bis(1,3,4,5,6,7-hexamethylindazole);2,3,4,5,6,7-hexamethylindazole;3,4,5,6,7-pentamethyl-1,2-benzothiazole;3,4,5,6,7-pentamethyl-1,2-benzoxazole.
What is the SMILES notation for 1,2,3,4,5,6,7-heptamethylindole;bis(1,2,3,4,5,6,7-heptamethylisoindole);bis(1,3,4,5,6,7-hexamethylindazole);2,3,4,5,6,7-hexamethylindazole;3,4,5,6,7-pentamethyl-1,2-benzothiazole;3,4,5,6,7-pentamethyl-1,2-benzoxazole?
The canonical SMILES for 1,2,3,4,5,6,7-heptamethylindole;bis(1,2,3,4,5,6,7-heptamethylisoindole);bis(1,3,4,5,6,7-hexamethylindazole);2,3,4,5,6,7-hexamethylindazole;3,4,5,6,7-pentamethyl-1,2-benzothiazole;3,4,5,6,7-pentamethyl-1,2-benzoxazole 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)noc2c1C.Cc1c(C)c(C)c2c(C)nsc2c1C.Cc1c(C)c(C)c2c(c(C)nn2C)c1C.Cc1c(C)c(C)c2c(c(C)nn2C)c1C.Cc1c(C)c(C)c2c(c1C)c(C)c(C)n2C.
What is the InChIKey of 1,2,3,4,5,6,7-heptamethylindole;bis(1,2,3,4,5,6,7-heptamethylisoindole);bis(1,3,4,5,6,7-hexamethylindazole);2,3,4,5,6,7-hexamethylindazole;3,4,5,6,7-pentamethyl-1,2-benzothiazole;3,4,5,6,7-pentamethyl-1,2-benzoxazole?
The InChIKey is IMTIOZQRENHODK-UHFFFAOYSA-N. The full InChI is InChI=1S/3C15H21N.3C13H18N2.C12H15NO.C12H15NS/c2*1-8-9(2)11(4)15-13(6)16(7)12(5)14(15)10(8)3;1-8-9(2)11(4)15-14(10(8)3)12(5)13(6)16(15)7;1-7-8(2)10(4)13-12(9(7)3)11(5)15(6)14-13;2*1-7-8(2)10(4)13-12(9(7)3)11(5)14-15(13)6;2*1-6-7(2)9(4)12-11(8(6)3)10(5)13-14-12/h3*1-7H3;3*1-6H3;2*1-5H3.
What are the key properties of 1,2,3,4,5,6,7-heptamethylindole;bis(1,2,3,4,5,6,7-heptamethylisoindole);bis(1,3,4,5,6,7-hexamethylindazole);2,3,4,5,6,7-hexamethylindazole;3,4,5,6,7-pentamethyl-1,2-benzothiazole;3,4,5,6,7-pentamethyl-1,2-benzoxazole?
1,2,3,4,5,6,7-heptamethylindole;bis(1,2,3,4,5,6,7-heptamethylisoindole);bis(1,3,4,5,6,7-hexamethylindazole);2,3,4,5,6,7-hexamethylindazole;3,4,5,6,7-pentamethyl-1,2-benzothiazole;3,4,5,6,7-pentamethyl-1,2-benzoxazole has a molecular weight of 1647.51 g/mol, XLogP of 28.64, 0 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5,6,7-heptamethylindole;bis(1,2,3,4,5,6,7-heptamethylisoindole);bis(1,3,4,5,6,7-hexamethylindazole);2,3,4,5,6,7-hexamethylindazole;3,4,5,6,7-pentamethyl-1,2-benzothiazole;3,4,5,6,7-pentamethyl-1,2-benzoxazole is sourced from PubChem (CID 158744854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).