1,3-benzodioxole;2,2-difluoro-1,3-benzodioxole;1-methylindole;pyrazine;pyridazine;pyridine;pyrimidine;thiophene;octakis(2,3,4-trimethylpentane)

C108H184F2N8O4S — CID 159558437

IUPAC1,3-benzodioxole;2,2-difluoro-1,3-benzodioxole;1-methylindole;pyrazine;pyridazine;pyridine;pyrimidine;thiophene;octakis(2,3,4-trimethylpentane)
SMILESCC(C)C(C)C(C)C.CC(C)C(C)C(C)C.CC(C)C(C)C(C)C.CC(C)C(C)C(C)C.CC(C)C(C)C(C)C.CC(C)C(C)C(C)C.CC(C)C(C)C(C)C.CC(C)C(C)C(C)C.Cn1ccc2ccccc21.FC1(F)Oc2ccccc2O1.c1ccc2c(c1)OCO2.c1ccncc1.c1ccnnc1.c1ccsc1.c1cnccn1.c1cncnc1
InChIInChI=1S/C9H9N.8C8H18.C7H4F2O2.C7H6O2.C5H5N.3C4H4N2.C4H4S/c1-10-7-6-8-4-2-3-5-9(8)10;8*1-6(2)8(5)7(3)4;8-7(9)10-5-3-1-2-4-6(5)11-7;1-2-4-7-6(3-1)8-5-9-7;1-2-4-6-5-3-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;1-2-4-5-3-1/h2-7H,1H3;8*6-8H,1-5H3;1-4H;1-4H,5H2;1-5H;3*1-4H;1-4H
InChIKeyMGHHAWZLMAYCNM-UHFFFAOYSA-N
MW1728.77 g/mol
LogP33.34
Rot. Bonds16

About 1,3-benzodioxole;2,2-difluoro-1,3-benzodioxole;1-methylindole;pyrazine;pyridazine;pyridine;pyrimidine;thiophene;octakis(2,3,4-trimethylpentane)

1,3-benzodioxole;2,2-difluoro-1,3-benzodioxole;1-methylindole;pyrazine;pyridazine;pyridine;pyrimidine;thiophene;octakis(2,3,4-trimethylpentane) (PubChem CID 159558437) has the molecular formula C108H184F2N8O4S and a molecular weight of 1728.77 g/mol. Its IUPAC name is 1,3-benzodioxole;2,2-difluoro-1,3-benzodioxole;1-methylindole;pyrazine;pyridazine;pyridine;pyrimidine;thiophene;octakis(2,3,4-trimethylpentane).

Molecular Properties

Compound Name1,3-benzodioxole;2,2-difluoro-1,3-benzodioxole;1-methylindole;pyrazine;pyridazine;pyridine;pyrimidine;thiophene;octakis(2,3,4-trimethylpentane)
PubChem CID159558437
Molecular FormulaC108H184F2N8O4S
Molecular Weight1728.77 g/mol
Exact Mass1727.41
IUPAC Name1,3-benzodioxole;2,2-difluoro-1,3-benzodioxole;1-methylindole;pyrazine;pyridazine;pyridine;pyrimidine;thiophene;octakis(2,3,4-trimethylpentane)
SMILESCC(C)C(C)C(C)C.CC(C)C(C)C(C)C.CC(C)C(C)C(C)C.CC(C)C(C)C(C)C.CC(C)C(C)C(C)C.CC(C)C(C)C(C)C.CC(C)C(C)C(C)C.CC(C)C(C)C(C)C.Cn1ccc2ccccc21.FC1(F)Oc2ccccc2O1.c1ccc2c(c1)OCO2.c1ccncc1.c1ccnnc1.c1ccsc1.c1cnccn1.c1cncnc1
InChIInChI=1S/C9H9N.8C8H18.C7H4F2O2.C7H6O2.C5H5N.3C4H4N2.C4H4S/c1-10-7-6-8-4-2-3-5-9(8)10;8*1-6(2)8(5)7(3)4;8-7(9)10-5-3-1-2-4-6(5)11-7;1-2-4-7-6(3-1)8-5-9-7;1-2-4-6-5-3-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;1-2-4-5-3-1/h2-7H,1H3;8*6-8H,1-5H3;1-4H;1-4H,5H2;1-5H;3*1-4H;1-4H
InChIKeyMGHHAWZLMAYCNM-UHFFFAOYSA-N
XLogP33.34
TPSA132.08 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms123
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001728.77
LogP ≤ 533.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze 1,3-benzodioxole;2,2-difluoro-1,3-benzodioxole;1-methylindole;pyrazine;pyridazine;pyridine;pyrimidine;thiophene;octakis(2,3,4-trimethylpentane) 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 1,3-benzodioxole;2,2-difluoro-1,3-benzodioxole;1-methylindole;pyrazine;pyridazine;pyridine;pyrimidine;thiophene;octakis(2,3,4-trimethylpentane)?
The IUPAC name of 1,3-benzodioxole;2,2-difluoro-1,3-benzodioxole;1-methylindole;pyrazine;pyridazine;pyridine;pyrimidine;thiophene;octakis(2,3,4-trimethylpentane) (CID 159558437) is 1,3-benzodioxole;2,2-difluoro-1,3-benzodioxole;1-methylindole;pyrazine;pyridazine;pyridine;pyrimidine;thiophene;octakis(2,3,4-trimethylpentane).
What is the SMILES notation for 1,3-benzodioxole;2,2-difluoro-1,3-benzodioxole;1-methylindole;pyrazine;pyridazine;pyridine;pyrimidine;thiophene;octakis(2,3,4-trimethylpentane)?
The canonical SMILES for 1,3-benzodioxole;2,2-difluoro-1,3-benzodioxole;1-methylindole;pyrazine;pyridazine;pyridine;pyrimidine;thiophene;octakis(2,3,4-trimethylpentane) is CC(C)C(C)C(C)C.CC(C)C(C)C(C)C.CC(C)C(C)C(C)C.CC(C)C(C)C(C)C.CC(C)C(C)C(C)C.CC(C)C(C)C(C)C.CC(C)C(C)C(C)C.CC(C)C(C)C(C)C.Cn1ccc2ccccc21.FC1(F)Oc2ccccc2O1.c1ccc2c(c1)OCO2.c1ccncc1.c1ccnnc1.c1ccsc1.c1cnccn1.c1cncnc1.
What is the InChIKey of 1,3-benzodioxole;2,2-difluoro-1,3-benzodioxole;1-methylindole;pyrazine;pyridazine;pyridine;pyrimidine;thiophene;octakis(2,3,4-trimethylpentane)?
The InChIKey is MGHHAWZLMAYCNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N.8C8H18.C7H4F2O2.C7H6O2.C5H5N.3C4H4N2.C4H4S/c1-10-7-6-8-4-2-3-5-9(8)10;8*1-6(2)8(5)7(3)4;8-7(9)10-5-3-1-2-4-6(5)11-7;1-2-4-7-6(3-1)8-5-9-7;1-2-4-6-5-3-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;1-2-4-5-3-1/h2-7H,1H3;8*6-8H,1-5H3;1-4H;1-4H,5H2;1-5H;3*1-4H;1-4H.
What are the key properties of 1,3-benzodioxole;2,2-difluoro-1,3-benzodioxole;1-methylindole;pyrazine;pyridazine;pyridine;pyrimidine;thiophene;octakis(2,3,4-trimethylpentane)?
1,3-benzodioxole;2,2-difluoro-1,3-benzodioxole;1-methylindole;pyrazine;pyridazine;pyridine;pyrimidine;thiophene;octakis(2,3,4-trimethylpentane) has a molecular weight of 1728.77 g/mol, XLogP of 33.34, 16 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxole;2,2-difluoro-1,3-benzodioxole;1-methylindole;pyrazine;pyridazine;pyridine;pyrimidine;thiophene;octakis(2,3,4-trimethylpentane) is sourced from PubChem (CID 159558437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).