Benzene;1H-benzimidazole;1,3-benzodioxole;1,3-benzothiazole;ethane;naphthalene;pyridine;pyrimidine;1,2,3,4-tetrahydroisoquinoline;1,3-thiazole
C76H108N8O2S2 — CID 159150350
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACbenzene;1H-benzimidazole;1,3-benzodioxole;1,3-benzothiazole;ethane;naphthalene;pyridine;pyrimidine;1,2,3,4-tetrahydroisoquinoline;1,3-thiazole
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.c1ccc2[nH]cnc2c1.c1ccc2c(c1)CCNC2.c1ccc2c(c1)OCO2.c1ccc2ccccc2c1.c1ccc2scnc2c1.c1ccccc1.c1ccncc1.c1cncnc1.c1cscn1
InChIInChI=1S/C10H8.C9H11N.C7H6N2.C7H5NS.C7H6O2.C6H6.C5H5N.C4H4N2.C3H3NS.9C2H6/c1-2-6-10-8-4-3-7-9(10)5-1;1-2-4-9-7-10-6-5-8(9)3-1;3*1-2-4-7-6(3-1)8-5-9-7;2*1-2-4-6-5-3-1;1-2-5-4-6-3-1;1-2-5-3-4-1;9*1-2/h1-8H;1-4,10H,5-7H2;1-5H,(H,8,9);1-5H;1-4H,5H2;1-6H;1-5H;1-4H;1-3H;9*1-2H3
InChIKeyKJEWHKNWKRKHNE-UHFFFAOYSA-N
MW1229.89 g/mol
LogP23.07
Rot. Bonds
About Benzene;1H-benzimidazole;1,3-benzodioxole;1,3-benzothiazole;ethane;naphthalene;pyridine;pyrimidine;1,2,3,4-tetrahydroisoquinoline;1,3-thiazole
Benzene;1H-benzimidazole;1,3-benzodioxole;1,3-benzothiazole;ethane;naphthalene;pyridine;pyrimidine;1,2,3,4-tetrahydroisoquinoline;1,3-thiazole (PubChem CID 159150350) has the molecular formula C76H108N8O2S2 and a molecular weight of 1229.89 g/mol. Its IUPAC name is benzene;1H-benzimidazole;1,3-benzodioxole;1,3-benzothiazole;ethane;naphthalene;pyridine;pyrimidine;1,2,3,4-tetrahydroisoquinoline;1,3-thiazole.
Molecular Properties
| Compound Name | Benzene;1H-benzimidazole;1,3-benzodioxole;1,3-benzothiazole;ethane;naphthalene;pyridine;pyrimidine;1,2,3,4-tetrahydroisoquinoline;1,3-thiazole |
|---|---|
| PubChem CID | 159150350 |
| Molecular Formula | C76H108N8O2S2 |
| Molecular Weight | 1229.89 g/mol |
| Exact Mass | 1228.80 |
| IUPAC Name | benzene;1H-benzimidazole;1,3-benzodioxole;1,3-benzothiazole;ethane;naphthalene;pyridine;pyrimidine;1,2,3,4-tetrahydroisoquinoline;1,3-thiazole |
| SMILES | CC.CC.CC.CC.CC.CC.CC.CC.CC.c1ccc2[nH]cnc2c1.c1ccc2c(c1)CCNC2.c1ccc2c(c1)OCO2.c1ccc2ccccc2c1.c1ccc2scnc2c1.c1ccccc1.c1ccncc1.c1cncnc1.c1cscn1 |
| InChI | InChI=1S/C10H8.C9H11N.C7H6N2.C7H5NS.C7H6O2.C6H6.C5H5N.C4H4N2.C3H3NS.9C2H6/c1-2-6-10-8-4-3-7-9(10)5-1;1-2-4-9-7-10-6-5-8(9)3-1;3*1-2-4-7-6(3-1)8-5-9-7;2*1-2-4-6-5-3-1;1-2-5-4-6-3-1;1-2-5-3-4-1;9*1-2/h1-8H;1-4,10H,5-7H2;1-5H,(H,8,9);1-5H;1-4H,5H2;1-6H;1-5H;1-4H;1-3H;9*1-2H3 |
| InChIKey | KJEWHKNWKRKHNE-UHFFFAOYSA-N |
| XLogP | 23.07 |
| TPSA | 123.62 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 11 |
| Rotatable Bonds | |
| Heavy Atoms | 88 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1229.89 |
| LogP ≤ 5 | 23.07 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 11 |
Frequently Asked Questions
What is the IUPAC name of Benzene;1H-benzimidazole;1,3-benzodioxole;1,3-benzothiazole;ethane;naphthalene;pyridine;pyrimidine;1,2,3,4-tetrahydroisoquinoline;1,3-thiazole?
The IUPAC name of Benzene;1H-benzimidazole;1,3-benzodioxole;1,3-benzothiazole;ethane;naphthalene;pyridine;pyrimidine;1,2,3,4-tetrahydroisoquinoline;1,3-thiazole (CID 159150350) is benzene;1H-benzimidazole;1,3-benzodioxole;1,3-benzothiazole;ethane;naphthalene;pyridine;pyrimidine;1,2,3,4-tetrahydroisoquinoline;1,3-thiazole.
What is the SMILES notation for Benzene;1H-benzimidazole;1,3-benzodioxole;1,3-benzothiazole;ethane;naphthalene;pyridine;pyrimidine;1,2,3,4-tetrahydroisoquinoline;1,3-thiazole?
The canonical SMILES for Benzene;1H-benzimidazole;1,3-benzodioxole;1,3-benzothiazole;ethane;naphthalene;pyridine;pyrimidine;1,2,3,4-tetrahydroisoquinoline;1,3-thiazole is CC.CC.CC.CC.CC.CC.CC.CC.CC.c1ccc2[nH]cnc2c1.c1ccc2c(c1)CCNC2.c1ccc2c(c1)OCO2.c1ccc2ccccc2c1.c1ccc2scnc2c1.c1ccccc1.c1ccncc1.c1cncnc1.c1cscn1.
What is the InChIKey of Benzene;1H-benzimidazole;1,3-benzodioxole;1,3-benzothiazole;ethane;naphthalene;pyridine;pyrimidine;1,2,3,4-tetrahydroisoquinoline;1,3-thiazole?
The InChIKey is KJEWHKNWKRKHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8.C9H11N.C7H6N2.C7H5NS.C7H6O2.C6H6.C5H5N.C4H4N2.C3H3NS.9C2H6/c1-2-6-10-8-4-3-7-9(10)5-1;1-2-4-9-7-10-6-5-8(9)3-1;3*1-2-4-7-6(3-1)8-5-9-7;2*1-2-4-6-5-3-1;1-2-5-4-6-3-1;1-2-5-3-4-1;9*1-2/h1-8H;1-4,10H,5-7H2;1-5H,(H,8,9);1-5H;1-4H,5H2;1-6H;1-5H;1-4H;1-3H;9*1-2H3.
What are the key properties of Benzene;1H-benzimidazole;1,3-benzodioxole;1,3-benzothiazole;ethane;naphthalene;pyridine;pyrimidine;1,2,3,4-tetrahydroisoquinoline;1,3-thiazole?
Benzene;1H-benzimidazole;1,3-benzodioxole;1,3-benzothiazole;ethane;naphthalene;pyridine;pyrimidine;1,2,3,4-tetrahydroisoquinoline;1,3-thiazole has a molecular weight of 1229.89 g/mol, XLogP of 23.07, 0 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for Benzene;1H-benzimidazole;1,3-benzodioxole;1,3-benzothiazole;ethane;naphthalene;pyridine;pyrimidine;1,2,3,4-tetrahydroisoquinoline;1,3-thiazole is sourced from PubChem (CID 159150350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159150350 — identifiers, structure, computed properties (public domain)
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