benzene;cyclobutane;cyclohexa-2,4-dien-1-one;cyclohexane;cyclopentane;cyclopropane;furan;1H-imidazole;methylcyclopropane;morpholine;1,2-oxazole;1,3-oxazole;oxolane;piperazine;piperidine;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;pyrrolidine;1,2,3,4-tetrahydropyridine;1,2-thiazole;1,3-thiazole;thiophene

C107H162N22O6S3 — CID 157243663

About benzene;cyclobutane;cyclohexa-2,4-dien-1-one;cyclohexane;cyclopentane;cyclopropane;furan;1H-imidazole;methylcyclopropane;morpholine;1,2-oxazole;1,3-oxazole;oxolane;piperazine;piperidine;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;pyrrolidine;1,2,3,4-tetrahydropyridine;1,2-thiazole;1,3-thiazole;thiophene

benzene;cyclobutane;cyclohexa-2,4-dien-1-one;cyclohexane;cyclopentane;cyclopropane;furan;1H-imidazole;methylcyclopropane;morpholine;1,2-oxazole;1,3-oxazole;oxolane;piperazine;piperidine;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;pyrrolidine;1,2,3,4-tetrahydropyridine;1,2-thiazole;1,3-thiazole;thiophene (PubChem CID 157243663) has the molecular formula C107H162N22O6S3 and a molecular weight of 1948.82 g/mol. Its IUPAC name is benzene;cyclobutane;cyclohexa-2,4-dien-1-one;cyclohexane;cyclopentane;cyclopropane;furan;1H-imidazole;methylcyclopropane;morpholine;1,2-oxazole;1,3-oxazole;oxolane;piperazine;piperidine;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;pyrrolidine;1,2,3,4-tetrahydropyridine;1,2-thiazole;1,3-thiazole;thiophene.

Molecular Properties

• Compound Name: benzene;cyclobutane;cyclohexa-2,4-dien-1-one;cyclohexane;cyclopentane;cyclopropane;furan;1H-imidazole;methylcyclopropane;morpholine;1,2-oxazole;1,3-oxazole;oxolane;piperazine;piperidine;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;pyrrolidine;1,2,3,4-tetrahydropyridine;1,2-thiazole;1,3-thiazole;thiophene
• PubChem CID: 157243663
• Molecular Formula: C107H162N22O6S3
• Molecular Weight: 1948.82 g/mol
• Exact Mass: 1947.22
• IUPAC Name: benzene;cyclobutane;cyclohexa-2,4-dien-1-one;cyclohexane;cyclopentane;cyclopropane;furan;1H-imidazole;methylcyclopropane;morpholine;1,2-oxazole;1,3-oxazole;oxolane;piperazine;piperidine;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;pyrrolidine;1,2,3,4-tetrahydropyridine;1,2-thiazole;1,3-thiazole;thiophene
• SMILES: C1=CNCCC1.C1CC1.C1CCC1.C1CCCC1.C1CCCCC1.C1CCNC1.C1CCNCC1.C1CCOC1.C1CNCCN1.C1COCCN1.CC1CC1.O=C1C=CC=CC1.c1c[nH]cn1.c1cc[nH]c1.c1ccccc1.c1ccncc1.c1ccnnc1.c1ccoc1.c1ccsc1.c1cn[nH]c1.c1cnccn1.c1cncnc1.c1cnoc1.c1cnsc1.c1cocn1.c1cscn1
• InChI: InChI=1S/C6H6O.C6H12.C6H6.C5H11N.C5H9N.C5H5N.C5H10.C4H10N2.3C4H4N2.C4H9NO.C4H9N.C4H5N.C4H8O.C4H4O.C4H4S.2C4H8.2C3H4N2.2C3H3NO.2C3H3NS.C3H6/c7-6-4-2-1-3-5-6;5*1-2-4-6-5-3-1;1-2-4-5-3-1;2*1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;1-3-6-4-2-5-1;5*1-2-4-5-3-1;1-4-2-3-4;1-2-4-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-2-3-1/h1-4H,5H2;1-6H2;1-6H;6H,1-5H2;2,4,6H,1,3,5H2;1-5H;1-5H2;5-6H,1-4H2;3*1-4H;5H,1-4H2;5H,1-4H2;1-5H;1-4H2;2*1-4H;4H,2-3H2,1H3;1-4H2;2*1-3H,(H,4,5);4*1-3H;1-3H2
• InChIKey: AVMRYTAQSDQJDI-UHFFFAOYSA-N
• XLogP: 23.80
• TPSA: 362.07 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 28
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1948.82
LogP ≤ 5	23.80
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of benzene;cyclobutane;cyclohexa-2,4-dien-1-one;cyclohexane;cyclopentane;cyclopropane;furan;1H-imidazole;methylcyclopropane;morpholine;1,2-oxazole;1,3-oxazole;oxolane;piperazine;piperidine;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;pyrrolidine;1,2,3,4-tetrahydropyridine;1,2-thiazole;1,3-thiazole;thiophene?

The IUPAC name of benzene;cyclobutane;cyclohexa-2,4-dien-1-one;cyclohexane;cyclopentane;cyclopropane;furan;1H-imidazole;methylcyclopropane;morpholine;1,2-oxazole;1,3-oxazole;oxolane;piperazine;piperidine;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;pyrrolidine;1,2,3,4-tetrahydropyridine;1,2-thiazole;1,3-thiazole;thiophene (CID 157243663) is benzene;cyclobutane;cyclohexa-2,4-dien-1-one;cyclohexane;cyclopentane;cyclopropane;furan;1H-imidazole;methylcyclopropane;morpholine;1,2-oxazole;1,3-oxazole;oxolane;piperazine;piperidine;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;pyrrolidine;1,2,3,4-tetrahydropyridine;1,2-thiazole;1,3-thiazole;thiophene.

What is the SMILES notation for benzene;cyclobutane;cyclohexa-2,4-dien-1-one;cyclohexane;cyclopentane;cyclopropane;furan;1H-imidazole;methylcyclopropane;morpholine;1,2-oxazole;1,3-oxazole;oxolane;piperazine;piperidine;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;pyrrolidine;1,2,3,4-tetrahydropyridine;1,2-thiazole;1,3-thiazole;thiophene?

The canonical SMILES for benzene;cyclobutane;cyclohexa-2,4-dien-1-one;cyclohexane;cyclopentane;cyclopropane;furan;1H-imidazole;methylcyclopropane;morpholine;1,2-oxazole;1,3-oxazole;oxolane;piperazine;piperidine;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;pyrrolidine;1,2,3,4-tetrahydropyridine;1,2-thiazole;1,3-thiazole;thiophene is C1=CNCCC1.C1CC1.C1CCC1.C1CCCC1.C1CCCCC1.C1CCNC1.C1CCNCC1.C1CCOC1.C1CNCCN1.C1COCCN1.CC1CC1.O=C1C=CC=CC1.c1c[nH]cn1.c1cc[nH]c1.c1ccccc1.c1ccncc1.c1ccnnc1.c1ccoc1.c1ccsc1.c1cn[nH]c1.c1cnccn1.c1cncnc1.c1cnoc1.c1cnsc1.c1cocn1.c1cscn1.

What is the InChIKey of benzene;cyclobutane;cyclohexa-2,4-dien-1-one;cyclohexane;cyclopentane;cyclopropane;furan;1H-imidazole;methylcyclopropane;morpholine;1,2-oxazole;1,3-oxazole;oxolane;piperazine;piperidine;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;pyrrolidine;1,2,3,4-tetrahydropyridine;1,2-thiazole;1,3-thiazole;thiophene?

The InChIKey is AVMRYTAQSDQJDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O.C6H12.C6H6.C5H11N.C5H9N.C5H5N.C5H10.C4H10N2.3C4H4N2.C4H9NO.C4H9N.C4H5N.C4H8O.C4H4O.C4H4S.2C4H8.2C3H4N2.2C3H3NO.2C3H3NS.C3H6/c7-6-4-2-1-3-5-6;5*1-2-4-6-5-3-1;1-2-4-5-3-1;2*1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;1-3-6-4-2-5-1;5*1-2-4-5-3-1;1-4-2-3-4;1-2-4-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-2-3-1/h1-4H,5H2;1-6H2;1-6H;6H,1-5H2;2,4,6H,1,3,5H2;1-5H;1-5H2;5-6H,1-4H2;3*1-4H;5H,1-4H2;5H,1-4H2;1-5H;1-4H2;2*1-4H;4H,2-3H2,1H3;1-4H2;2*1-3H,(H,4,5);4*1-3H;1-3H2.

What are the key properties of benzene;cyclobutane;cyclohexa-2,4-dien-1-one;cyclohexane;cyclopentane;cyclopropane;furan;1H-imidazole;methylcyclopropane;morpholine;1,2-oxazole;1,3-oxazole;oxolane;piperazine;piperidine;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;pyrrolidine;1,2,3,4-tetrahydropyridine;1,2-thiazole;1,3-thiazole;thiophene?

benzene;cyclobutane;cyclohexa-2,4-dien-1-one;cyclohexane;cyclopentane;cyclopropane;furan;1H-imidazole;methylcyclopropane;morpholine;1,2-oxazole;1,3-oxazole;oxolane;piperazine;piperidine;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;pyrrolidine;1,2,3,4-tetrahydropyridine;1,2-thiazole;1,3-thiazole;thiophene has a molecular weight of 1948.82 g/mol, XLogP of 23.80, 0 rotatable bonds, 9 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for benzene;cyclobutane;cyclohexa-2,4-dien-1-one;cyclohexane;cyclopentane;cyclopropane;furan;1H-imidazole;methylcyclopropane;morpholine;1,2-oxazole;1,3-oxazole;oxolane;piperazine;piperidine;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;pyrrolidine;1,2,3,4-tetrahydropyridine;1,2-thiazole;1,3-thiazole;thiophene is sourced from PubChem (CID 157243663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).