benzene;ethane;furan;1H-imidazole;pyridine;quinoline;thiophene

C45H72N4OS — CID 158376258

IUPACbenzene;ethane;furan;1H-imidazole;pyridine;quinoline;thiophene
SMILESCC.CC.CC.CC.CC.CC.CC.c1c[nH]cn1.c1ccc2ncccc2c1.c1ccccc1.c1ccncc1.c1ccoc1.c1ccsc1
InChIInChI=1S/C9H7N.C6H6.C5H5N.C4H4O.C4H4S.C3H4N2.7C2H6/c1-2-6-9-8(4-1)5-3-7-10-9;2*1-2-4-6-5-3-1;2*1-2-4-5-3-1;1-2-5-3-4-1;7*1-2/h1-7H;1-6H;1-5H;2*1-4H;1-3H,(H,4,5);7*1-2H3
InChIKeyGVFUIOOKPVCFLJ-UHFFFAOYSA-N
MW717.16 g/mol
LogP15.62
Rot. Bonds

About benzene;ethane;furan;1H-imidazole;pyridine;quinoline;thiophene

benzene;ethane;furan;1H-imidazole;pyridine;quinoline;thiophene (PubChem CID 158376258) has the molecular formula C45H72N4OS and a molecular weight of 717.16 g/mol. Its IUPAC name is benzene;ethane;furan;1H-imidazole;pyridine;quinoline;thiophene.

Molecular Properties

Compound Namebenzene;ethane;furan;1H-imidazole;pyridine;quinoline;thiophene
PubChem CID158376258
Molecular FormulaC45H72N4OS
Molecular Weight717.16 g/mol
Exact Mass716.54
IUPAC Namebenzene;ethane;furan;1H-imidazole;pyridine;quinoline;thiophene
SMILESCC.CC.CC.CC.CC.CC.CC.c1c[nH]cn1.c1ccc2ncccc2c1.c1ccccc1.c1ccncc1.c1ccoc1.c1ccsc1
InChIInChI=1S/C9H7N.C6H6.C5H5N.C4H4O.C4H4S.C3H4N2.7C2H6/c1-2-6-9-8(4-1)5-3-7-10-9;2*1-2-4-6-5-3-1;2*1-2-4-5-3-1;1-2-5-3-4-1;7*1-2/h1-7H;1-6H;1-5H;2*1-4H;1-3H,(H,4,5);7*1-2H3
InChIKeyGVFUIOOKPVCFLJ-UHFFFAOYSA-N
XLogP15.62
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.16
LogP ≤ 515.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 160805940
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CID 175435300
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1H-imidazole;naphthalene
CID 66658955

Frequently Asked Questions

What is the IUPAC name of benzene;ethane;furan;1H-imidazole;pyridine;quinoline;thiophene?
The IUPAC name of benzene;ethane;furan;1H-imidazole;pyridine;quinoline;thiophene (CID 158376258) is benzene;ethane;furan;1H-imidazole;pyridine;quinoline;thiophene.
What is the SMILES notation for benzene;ethane;furan;1H-imidazole;pyridine;quinoline;thiophene?
The canonical SMILES for benzene;ethane;furan;1H-imidazole;pyridine;quinoline;thiophene is CC.CC.CC.CC.CC.CC.CC.c1c[nH]cn1.c1ccc2ncccc2c1.c1ccccc1.c1ccncc1.c1ccoc1.c1ccsc1.
What is the InChIKey of benzene;ethane;furan;1H-imidazole;pyridine;quinoline;thiophene?
The InChIKey is GVFUIOOKPVCFLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N.C6H6.C5H5N.C4H4O.C4H4S.C3H4N2.7C2H6/c1-2-6-9-8(4-1)5-3-7-10-9;2*1-2-4-6-5-3-1;2*1-2-4-5-3-1;1-2-5-3-4-1;7*1-2/h1-7H;1-6H;1-5H;2*1-4H;1-3H,(H,4,5);7*1-2H3.
What are the key properties of benzene;ethane;furan;1H-imidazole;pyridine;quinoline;thiophene?
benzene;ethane;furan;1H-imidazole;pyridine;quinoline;thiophene has a molecular weight of 717.16 g/mol, XLogP of 15.62, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;ethane;furan;1H-imidazole;pyridine;quinoline;thiophene is sourced from PubChem (CID 158376258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).