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

C110H149N7O3S — CID 159692376

IUPACbis(1,2,3,4,5,6,7-heptamethylisoindole);2,3,4,5,6,7-hexamethyl-3a,7a-dihydro-1-benzofuran;1,3,4,5,6,7-hexamethyl-2-benzofuran;1,3,4,5,6,7-hexamethyl-2-benzothiophene;1,3,4,5,6,7-hexamethylindazole;2,3,4,5,6,7-hexamethylindazole;3,4,5,6,7-pentamethyl-1,2-benzoxazole
SMILESCC1=C(C)C2C(C)=C(C)C(C)=C(C)C2O1.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)oc(C)c2c1C.Cc1c(C)c(C)c2c(C)sc(C)c2c1C.Cc1c(C)c(C)c2c(c(C)nn2C)c1C
InChIInChI=1S/2C15H21N.C14H18O.C14H20O.C14H18S.2C13H18N2.C12H15NO/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;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;1-7-8(2)10(4)13-12(9(7)3)11(5)14-15(13)6;1-6-7(2)9(4)12-11(8(6)3)10(5)13-14-12/h2*1-7H3;1-6H3;13-14H,1-6H3;3*1-6H3;1-5H3
InChIKeyMWORDHNHRSLDPF-UHFFFAOYSA-N
MW1649.51 g/mol
LogP30.68
Rot. Bonds

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

bis(1,2,3,4,5,6,7-heptamethylisoindole);2,3,4,5,6,7-hexamethyl-3a,7a-dihydro-1-benzofuran;1,3,4,5,6,7-hexamethyl-2-benzofuran;1,3,4,5,6,7-hexamethyl-2-benzothiophene;1,3,4,5,6,7-hexamethylindazole;2,3,4,5,6,7-hexamethylindazole;3,4,5,6,7-pentamethyl-1,2-benzoxazole (PubChem CID 159692376) has the molecular formula C110H149N7O3S and a molecular weight of 1649.51 g/mol. Its IUPAC name is bis(1,2,3,4,5,6,7-heptamethylisoindole);2,3,4,5,6,7-hexamethyl-3a,7a-dihydro-1-benzofuran;1,3,4,5,6,7-hexamethyl-2-benzofuran;1,3,4,5,6,7-hexamethyl-2-benzothiophene;1,3,4,5,6,7-hexamethylindazole;2,3,4,5,6,7-hexamethylindazole;3,4,5,6,7-pentamethyl-1,2-benzoxazole.

Molecular Properties

Compound Namebis(1,2,3,4,5,6,7-heptamethylisoindole);2,3,4,5,6,7-hexamethyl-3a,7a-dihydro-1-benzofuran;1,3,4,5,6,7-hexamethyl-2-benzofuran;1,3,4,5,6,7-hexamethyl-2-benzothiophene;1,3,4,5,6,7-hexamethylindazole;2,3,4,5,6,7-hexamethylindazole;3,4,5,6,7-pentamethyl-1,2-benzoxazole
PubChem CID159692376
Molecular FormulaC110H149N7O3S
Molecular Weight1649.51 g/mol
Exact Mass1648.14
IUPAC Namebis(1,2,3,4,5,6,7-heptamethylisoindole);2,3,4,5,6,7-hexamethyl-3a,7a-dihydro-1-benzofuran;1,3,4,5,6,7-hexamethyl-2-benzofuran;1,3,4,5,6,7-hexamethyl-2-benzothiophene;1,3,4,5,6,7-hexamethylindazole;2,3,4,5,6,7-hexamethylindazole;3,4,5,6,7-pentamethyl-1,2-benzoxazole
SMILESCC1=C(C)C2C(C)=C(C)C(C)=C(C)C2O1.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)oc(C)c2c1C.Cc1c(C)c(C)c2c(C)sc(C)c2c1C.Cc1c(C)c(C)c2c(c(C)nn2C)c1C
InChIInChI=1S/2C15H21N.C14H18O.C14H20O.C14H18S.2C13H18N2.C12H15NO/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;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;1-7-8(2)10(4)13-12(9(7)3)11(5)14-15(13)6;1-6-7(2)9(4)12-11(8(6)3)10(5)13-14-12/h2*1-7H3;1-6H3;13-14H,1-6H3;3*1-6H3;1-5H3
InChIKeyMWORDHNHRSLDPF-UHFFFAOYSA-N
XLogP30.68
TPSA93.90 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds
Heavy Atoms121
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001649.51
LogP ≤ 530.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze bis(1,2,3,4,5,6,7-heptamethylisoindole);2,3,4,5,6,7-hexamethyl-3a,7a-dihydro-1-benzofuran;1,3,4,5,6,7-hexamethyl-2-benzofuran;1,3,4,5,6,7-hexamethyl-2-benzothiophene;1,3,4,5,6,7-hexamethylindazole;2,3,4,5,6,7-hexamethylindazole;3,4,5,6,7-pentamethyl-1,2-benzoxazole 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 bis(1,2,3,4,5,6,7-heptamethylisoindole);2,3,4,5,6,7-hexamethyl-3a,7a-dihydro-1-benzofuran;1,3,4,5,6,7-hexamethyl-2-benzofuran;1,3,4,5,6,7-hexamethyl-2-benzothiophene;1,3,4,5,6,7-hexamethylindazole;2,3,4,5,6,7-hexamethylindazole;3,4,5,6,7-pentamethyl-1,2-benzoxazole?
The IUPAC name of bis(1,2,3,4,5,6,7-heptamethylisoindole);2,3,4,5,6,7-hexamethyl-3a,7a-dihydro-1-benzofuran;1,3,4,5,6,7-hexamethyl-2-benzofuran;1,3,4,5,6,7-hexamethyl-2-benzothiophene;1,3,4,5,6,7-hexamethylindazole;2,3,4,5,6,7-hexamethylindazole;3,4,5,6,7-pentamethyl-1,2-benzoxazole (CID 159692376) is bis(1,2,3,4,5,6,7-heptamethylisoindole);2,3,4,5,6,7-hexamethyl-3a,7a-dihydro-1-benzofuran;1,3,4,5,6,7-hexamethyl-2-benzofuran;1,3,4,5,6,7-hexamethyl-2-benzothiophene;1,3,4,5,6,7-hexamethylindazole;2,3,4,5,6,7-hexamethylindazole;3,4,5,6,7-pentamethyl-1,2-benzoxazole.
What is the SMILES notation for bis(1,2,3,4,5,6,7-heptamethylisoindole);2,3,4,5,6,7-hexamethyl-3a,7a-dihydro-1-benzofuran;1,3,4,5,6,7-hexamethyl-2-benzofuran;1,3,4,5,6,7-hexamethyl-2-benzothiophene;1,3,4,5,6,7-hexamethylindazole;2,3,4,5,6,7-hexamethylindazole;3,4,5,6,7-pentamethyl-1,2-benzoxazole?
The canonical SMILES for bis(1,2,3,4,5,6,7-heptamethylisoindole);2,3,4,5,6,7-hexamethyl-3a,7a-dihydro-1-benzofuran;1,3,4,5,6,7-hexamethyl-2-benzofuran;1,3,4,5,6,7-hexamethyl-2-benzothiophene;1,3,4,5,6,7-hexamethylindazole;2,3,4,5,6,7-hexamethylindazole;3,4,5,6,7-pentamethyl-1,2-benzoxazole is CC1=C(C)C2C(C)=C(C)C(C)=C(C)C2O1.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)oc(C)c2c1C.Cc1c(C)c(C)c2c(C)sc(C)c2c1C.Cc1c(C)c(C)c2c(c(C)nn2C)c1C.
What is the InChIKey of bis(1,2,3,4,5,6,7-heptamethylisoindole);2,3,4,5,6,7-hexamethyl-3a,7a-dihydro-1-benzofuran;1,3,4,5,6,7-hexamethyl-2-benzofuran;1,3,4,5,6,7-hexamethyl-2-benzothiophene;1,3,4,5,6,7-hexamethylindazole;2,3,4,5,6,7-hexamethylindazole;3,4,5,6,7-pentamethyl-1,2-benzoxazole?
The InChIKey is MWORDHNHRSLDPF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H21N.C14H18O.C14H20O.C14H18S.2C13H18N2.C12H15NO/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;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;1-7-8(2)10(4)13-12(9(7)3)11(5)14-15(13)6;1-6-7(2)9(4)12-11(8(6)3)10(5)13-14-12/h2*1-7H3;1-6H3;13-14H,1-6H3;3*1-6H3;1-5H3.
What are the key properties of bis(1,2,3,4,5,6,7-heptamethylisoindole);2,3,4,5,6,7-hexamethyl-3a,7a-dihydro-1-benzofuran;1,3,4,5,6,7-hexamethyl-2-benzofuran;1,3,4,5,6,7-hexamethyl-2-benzothiophene;1,3,4,5,6,7-hexamethylindazole;2,3,4,5,6,7-hexamethylindazole;3,4,5,6,7-pentamethyl-1,2-benzoxazole?
bis(1,2,3,4,5,6,7-heptamethylisoindole);2,3,4,5,6,7-hexamethyl-3a,7a-dihydro-1-benzofuran;1,3,4,5,6,7-hexamethyl-2-benzofuran;1,3,4,5,6,7-hexamethyl-2-benzothiophene;1,3,4,5,6,7-hexamethylindazole;2,3,4,5,6,7-hexamethylindazole;3,4,5,6,7-pentamethyl-1,2-benzoxazole has a molecular weight of 1649.51 g/mol, XLogP of 30.68, 0 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,2,3,4,5,6,7-heptamethylisoindole);2,3,4,5,6,7-hexamethyl-3a,7a-dihydro-1-benzofuran;1,3,4,5,6,7-hexamethyl-2-benzofuran;1,3,4,5,6,7-hexamethyl-2-benzothiophene;1,3,4,5,6,7-hexamethylindazole;2,3,4,5,6,7-hexamethylindazole;3,4,5,6,7-pentamethyl-1,2-benzoxazole is sourced from PubChem (CID 159692376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).