1,2,3,4,5,6,7-heptamethylindole;2,3,4,5,6,7-hexamethyl-1-benzofuran;bis(1,2,3,4,5,6,7,8,9-nonamethylcarbazole);1,2,3,4,6,7,8,9-octamethyldibenzofuran;1,2,3,4,6,7,8,9-octamethyldibenzothiophene

C111H141N3O2S — CID 159205312

IUPAC1,2,3,4,5,6,7-heptamethylindole;2,3,4,5,6,7-hexamethyl-1-benzofuran;bis(1,2,3,4,5,6,7,8,9-nonamethylcarbazole);1,2,3,4,6,7,8,9-octamethyldibenzofuran;1,2,3,4,6,7,8,9-octamethyldibenzothiophene
SMILESCc1c(C)c(C)c2c(c1C)c(C)c(C)n2C.Cc1c(C)c(C)c2c(c1C)c1c(C)c(C)c(C)c(C)c1n2C.Cc1c(C)c(C)c2c(c1C)c1c(C)c(C)c(C)c(C)c1n2C.Cc1c(C)c(C)c2c(oc3c(C)c(C)c(C)c(C)c32)c1C.Cc1c(C)c(C)c2c(sc3c(C)c(C)c(C)c(C)c32)c1C.Cc1oc2c(C)c(C)c(C)c(C)c2c1C
InChIInChI=1S/2C21H27N.C20H24O.C20H24S.C15H21N.C14H18O/c2*1-10-12(3)16(7)20-18(14(10)5)19-15(6)11(2)13(4)17(8)21(19)22(20)9;2*1-9-11(3)15(7)19-17(13(9)5)18-14(6)10(2)12(4)16(8)20(18)21-19;1-8-9(2)11(4)15-14(10(8)3)12(5)13(6)16(15)7;1-7-8(2)10(4)14-13(9(7)3)11(5)12(6)15-14/h2*1-9H3;2*1-8H3;1-7H3;1-6H3
InChIKeyKPUPNCDDIVSOQK-UHFFFAOYSA-N
MW1581.43 g/mol
LogP32.49
Rot. Bonds

About 1,2,3,4,5,6,7-heptamethylindole;2,3,4,5,6,7-hexamethyl-1-benzofuran;bis(1,2,3,4,5,6,7,8,9-nonamethylcarbazole);1,2,3,4,6,7,8,9-octamethyldibenzofuran;1,2,3,4,6,7,8,9-octamethyldibenzothiophene

1,2,3,4,5,6,7-heptamethylindole;2,3,4,5,6,7-hexamethyl-1-benzofuran;bis(1,2,3,4,5,6,7,8,9-nonamethylcarbazole);1,2,3,4,6,7,8,9-octamethyldibenzofuran;1,2,3,4,6,7,8,9-octamethyldibenzothiophene (PubChem CID 159205312) has the molecular formula C111H141N3O2S and a molecular weight of 1581.43 g/mol. Its IUPAC name is 1,2,3,4,5,6,7-heptamethylindole;2,3,4,5,6,7-hexamethyl-1-benzofuran;bis(1,2,3,4,5,6,7,8,9-nonamethylcarbazole);1,2,3,4,6,7,8,9-octamethyldibenzofuran;1,2,3,4,6,7,8,9-octamethyldibenzothiophene.

Molecular Properties

Compound Name1,2,3,4,5,6,7-heptamethylindole;2,3,4,5,6,7-hexamethyl-1-benzofuran;bis(1,2,3,4,5,6,7,8,9-nonamethylcarbazole);1,2,3,4,6,7,8,9-octamethyldibenzofuran;1,2,3,4,6,7,8,9-octamethyldibenzothiophene
PubChem CID159205312
Molecular FormulaC111H141N3O2S
Molecular Weight1581.43 g/mol
Exact Mass1580.07
IUPAC Name1,2,3,4,5,6,7-heptamethylindole;2,3,4,5,6,7-hexamethyl-1-benzofuran;bis(1,2,3,4,5,6,7,8,9-nonamethylcarbazole);1,2,3,4,6,7,8,9-octamethyldibenzofuran;1,2,3,4,6,7,8,9-octamethyldibenzothiophene
SMILESCc1c(C)c(C)c2c(c1C)c(C)c(C)n2C.Cc1c(C)c(C)c2c(c1C)c1c(C)c(C)c(C)c(C)c1n2C.Cc1c(C)c(C)c2c(c1C)c1c(C)c(C)c(C)c(C)c1n2C.Cc1c(C)c(C)c2c(oc3c(C)c(C)c(C)c(C)c32)c1C.Cc1c(C)c(C)c2c(sc3c(C)c(C)c(C)c(C)c32)c1C.Cc1oc2c(C)c(C)c(C)c(C)c2c1C
InChIInChI=1S/2C21H27N.C20H24O.C20H24S.C15H21N.C14H18O/c2*1-10-12(3)16(7)20-18(14(10)5)19-15(6)11(2)13(4)17(8)21(19)22(20)9;2*1-9-11(3)15(7)19-17(13(9)5)18-14(6)10(2)12(4)16(8)20(18)21-19;1-8-9(2)11(4)15-14(10(8)3)12(5)13(6)16(15)7;1-7-8(2)10(4)14-13(9(7)3)11(5)12(6)15-14/h2*1-9H3;2*1-8H3;1-7H3;1-6H3
InChIKeyKPUPNCDDIVSOQK-UHFFFAOYSA-N
XLogP32.49
TPSA41.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms117
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001581.43
LogP ≤ 532.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1,2,3,4,5,6,7-heptamethylindole;2,3,4,5,6,7-hexamethyl-1-benzofuran;bis(1,2,3,4,5,6,7,8,9-nonamethylcarbazole);1,2,3,4,6,7,8,9-octamethyldibenzofuran;1,2,3,4,6,7,8,9-octamethyldibenzothiophene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6,7-heptamethylindole;2,3,4,5,6,7-hexamethyl-1-benzofuran;bis(1,2,3,4,5,6,7,8,9-nonamethylcarbazole);1,2,3,4,6,7,8,9-octamethyldibenzofuran;1,2,3,4,6,7,8,9-octamethyldibenzothiophene?
The IUPAC name of 1,2,3,4,5,6,7-heptamethylindole;2,3,4,5,6,7-hexamethyl-1-benzofuran;bis(1,2,3,4,5,6,7,8,9-nonamethylcarbazole);1,2,3,4,6,7,8,9-octamethyldibenzofuran;1,2,3,4,6,7,8,9-octamethyldibenzothiophene (CID 159205312) is 1,2,3,4,5,6,7-heptamethylindole;2,3,4,5,6,7-hexamethyl-1-benzofuran;bis(1,2,3,4,5,6,7,8,9-nonamethylcarbazole);1,2,3,4,6,7,8,9-octamethyldibenzofuran;1,2,3,4,6,7,8,9-octamethyldibenzothiophene.
What is the SMILES notation for 1,2,3,4,5,6,7-heptamethylindole;2,3,4,5,6,7-hexamethyl-1-benzofuran;bis(1,2,3,4,5,6,7,8,9-nonamethylcarbazole);1,2,3,4,6,7,8,9-octamethyldibenzofuran;1,2,3,4,6,7,8,9-octamethyldibenzothiophene?
The canonical SMILES for 1,2,3,4,5,6,7-heptamethylindole;2,3,4,5,6,7-hexamethyl-1-benzofuran;bis(1,2,3,4,5,6,7,8,9-nonamethylcarbazole);1,2,3,4,6,7,8,9-octamethyldibenzofuran;1,2,3,4,6,7,8,9-octamethyldibenzothiophene is Cc1c(C)c(C)c2c(c1C)c(C)c(C)n2C.Cc1c(C)c(C)c2c(c1C)c1c(C)c(C)c(C)c(C)c1n2C.Cc1c(C)c(C)c2c(c1C)c1c(C)c(C)c(C)c(C)c1n2C.Cc1c(C)c(C)c2c(oc3c(C)c(C)c(C)c(C)c32)c1C.Cc1c(C)c(C)c2c(sc3c(C)c(C)c(C)c(C)c32)c1C.Cc1oc2c(C)c(C)c(C)c(C)c2c1C.
What is the InChIKey of 1,2,3,4,5,6,7-heptamethylindole;2,3,4,5,6,7-hexamethyl-1-benzofuran;bis(1,2,3,4,5,6,7,8,9-nonamethylcarbazole);1,2,3,4,6,7,8,9-octamethyldibenzofuran;1,2,3,4,6,7,8,9-octamethyldibenzothiophene?
The InChIKey is KPUPNCDDIVSOQK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H27N.C20H24O.C20H24S.C15H21N.C14H18O/c2*1-10-12(3)16(7)20-18(14(10)5)19-15(6)11(2)13(4)17(8)21(19)22(20)9;2*1-9-11(3)15(7)19-17(13(9)5)18-14(6)10(2)12(4)16(8)20(18)21-19;1-8-9(2)11(4)15-14(10(8)3)12(5)13(6)16(15)7;1-7-8(2)10(4)14-13(9(7)3)11(5)12(6)15-14/h2*1-9H3;2*1-8H3;1-7H3;1-6H3.
What are the key properties of 1,2,3,4,5,6,7-heptamethylindole;2,3,4,5,6,7-hexamethyl-1-benzofuran;bis(1,2,3,4,5,6,7,8,9-nonamethylcarbazole);1,2,3,4,6,7,8,9-octamethyldibenzofuran;1,2,3,4,6,7,8,9-octamethyldibenzothiophene?
1,2,3,4,5,6,7-heptamethylindole;2,3,4,5,6,7-hexamethyl-1-benzofuran;bis(1,2,3,4,5,6,7,8,9-nonamethylcarbazole);1,2,3,4,6,7,8,9-octamethyldibenzofuran;1,2,3,4,6,7,8,9-octamethyldibenzothiophene has a molecular weight of 1581.43 g/mol, XLogP of 32.49, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5,6,7-heptamethylindole;2,3,4,5,6,7-hexamethyl-1-benzofuran;bis(1,2,3,4,5,6,7,8,9-nonamethylcarbazole);1,2,3,4,6,7,8,9-octamethyldibenzofuran;1,2,3,4,6,7,8,9-octamethyldibenzothiophene is sourced from PubChem (CID 159205312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).