benzene;1-benzofuran;1-benzothiophene;1,2-benzoxazole;7H-cyclopenta[b]pyrazine;bis(5H-cyclopenta[b]pyridine);bis(7H-cyclopenta[b]pyridine);bis(5H-cyclopenta[c]pyridine);bis(7H-cyclopenta[c]pyridine);7H-cyclopenta[d]pyrimidine;ethane;bis(1H-indene);bis(3H-indole);isoquinoline;methane;naphthalene;pyridine;pyrimidine;quinoline;bis(thieno[2,3-b]pyridine)

C248H336N22O2S3 — CID 159588328

IUPACbenzene;1-benzofuran;1-benzothiophene;1,2-benzoxazole;7H-cyclopenta[b]pyrazine;bis(5H-cyclopenta[b]pyridine);bis(7H-cyclopenta[b]pyridine);bis(5H-cyclopenta[c]pyridine);bis(7H-cyclopenta[c]pyridine);7H-cyclopenta[d]pyrimidine;ethane;bis(1H-indene);bis(3H-indole);isoquinoline;methane;naphthalene;pyridine;pyrimidine;quinoline;bis(thieno[2,3-b]pyridine)
SMILESC.C.C.C.C.C.C1=Cc2ccccc2C1.C1=Cc2ccccc2C1.C1=Cc2cccnc2C1.C1=Cc2cccnc2C1.C1=Cc2ccncc2C1.C1=Cc2ccncc2C1.C1=Cc2cnccc2C1.C1=Cc2cnccc2C1.C1=Cc2cncnc2C1.C1=Cc2ncccc2C1.C1=Cc2ncccc2C1.C1=Cc2nccnc2C1.C1=Nc2ccccc2C1.C1=Nc2ccccc2C1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1ccc2ccccc2c1.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2occc2c1.c1ccc2oncc2c1.c1ccc2sccc2c1.c1ccccc1.c1ccncc1.c1cnc2sccc2c1.c1cnc2sccc2c1.c1cncnc1
InChIInChI=1S/C10H8.2C9H7N.2C9H8.10C8H7N.C8H6O.C8H6S.2C7H6N2.C7H5NO.2C7H5NS.C6H6.C5H5N.C4H4N2.25C2H6.6CH4/c1-2-6-10-8-4-3-7-9(10)5-1;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;2*1-2-5-9-7-3-6-8(9)4-1;4*1-3-7-4-2-6-9-8(7)5-1;4*1-2-7-4-5-9-6-8(7)3-1;4*1-2-4-8-7(3-1)5-6-9-8;1-2-6-4-8-5-9-7(6)3-1;1-2-6-7(3-1)9-5-4-8-6;1-2-4-7-6(3-1)5-8-9-7;2*1-2-6-3-5-9-7(6)8-4-1;2*1-2-4-6-5-3-1;1-2-5-4-6-3-1;25*1-2;;;;;;/h1-8H;2*1-7H;2*1-6H,7H2;2*1-2,4-6H,3H2;2*1-4,6H,5H2;2*1,3-6H,2H2;2*1-2,4-6H,3H2;2*1-4,6H,5H2;2*1-6H;2*1-2,4-5H,3H2;3*1-5H;1-6H;1-5H;1-4H;25*1-2H3;6*1H4
InChIKeyMJXLPLHHTHQOQW-UHFFFAOYSA-N
MW3753.77 g/mol
LogP75.48
Rot. Bonds

About benzene;1-benzofuran;1-benzothiophene;1,2-benzoxazole;7H-cyclopenta[b]pyrazine;bis(5H-cyclopenta[b]pyridine);bis(7H-cyclopenta[b]pyridine);bis(5H-cyclopenta[c]pyridine);bis(7H-cyclopenta[c]pyridine);7H-cyclopenta[d]pyrimidine;ethane;bis(1H-indene);bis(3H-indole);isoquinoline;methane;naphthalene;pyridine;pyrimidine;quinoline;bis(thieno[2,3-b]pyridine)

benzene;1-benzofuran;1-benzothiophene;1,2-benzoxazole;7H-cyclopenta[b]pyrazine;bis(5H-cyclopenta[b]pyridine);bis(7H-cyclopenta[b]pyridine);bis(5H-cyclopenta[c]pyridine);bis(7H-cyclopenta[c]pyridine);7H-cyclopenta[d]pyrimidine;ethane;bis(1H-indene);bis(3H-indole);isoquinoline;methane;naphthalene;pyridine;pyrimidine;quinoline;bis(thieno[2,3-b]pyridine) (PubChem CID 159588328) has the molecular formula C248H336N22O2S3 and a molecular weight of 3753.77 g/mol. Its IUPAC name is benzene;1-benzofuran;1-benzothiophene;1,2-benzoxazole;7H-cyclopenta[b]pyrazine;bis(5H-cyclopenta[b]pyridine);bis(7H-cyclopenta[b]pyridine);bis(5H-cyclopenta[c]pyridine);bis(7H-cyclopenta[c]pyridine);7H-cyclopenta[d]pyrimidine;ethane;bis(1H-indene);bis(3H-indole);isoquinoline;methane;naphthalene;pyridine;pyrimidine;quinoline;bis(thieno[2,3-b]pyridine).

Molecular Properties

Compound Namebenzene;1-benzofuran;1-benzothiophene;1,2-benzoxazole;7H-cyclopenta[b]pyrazine;bis(5H-cyclopenta[b]pyridine);bis(7H-cyclopenta[b]pyridine);bis(5H-cyclopenta[c]pyridine);bis(7H-cyclopenta[c]pyridine);7H-cyclopenta[d]pyrimidine;ethane;bis(1H-indene);bis(3H-indole);isoquinoline;methane;naphthalene;pyridine;pyrimidine;quinoline;bis(thieno[2,3-b]pyridine)
PubChem CID159588328
Molecular FormulaC248H336N22O2S3
Molecular Weight3753.77 g/mol
Exact Mass3750.60
IUPAC Namebenzene;1-benzofuran;1-benzothiophene;1,2-benzoxazole;7H-cyclopenta[b]pyrazine;bis(5H-cyclopenta[b]pyridine);bis(7H-cyclopenta[b]pyridine);bis(5H-cyclopenta[c]pyridine);bis(7H-cyclopenta[c]pyridine);7H-cyclopenta[d]pyrimidine;ethane;bis(1H-indene);bis(3H-indole);isoquinoline;methane;naphthalene;pyridine;pyrimidine;quinoline;bis(thieno[2,3-b]pyridine)
SMILESC.C.C.C.C.C.C1=Cc2ccccc2C1.C1=Cc2ccccc2C1.C1=Cc2cccnc2C1.C1=Cc2cccnc2C1.C1=Cc2ccncc2C1.C1=Cc2ccncc2C1.C1=Cc2cnccc2C1.C1=Cc2cnccc2C1.C1=Cc2cncnc2C1.C1=Cc2ncccc2C1.C1=Cc2ncccc2C1.C1=Cc2nccnc2C1.C1=Nc2ccccc2C1.C1=Nc2ccccc2C1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1ccc2ccccc2c1.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2occc2c1.c1ccc2oncc2c1.c1ccc2sccc2c1.c1ccccc1.c1ccncc1.c1cnc2sccc2c1.c1cnc2sccc2c1.c1cncnc1
InChIInChI=1S/C10H8.2C9H7N.2C9H8.10C8H7N.C8H6O.C8H6S.2C7H6N2.C7H5NO.2C7H5NS.C6H6.C5H5N.C4H4N2.25C2H6.6CH4/c1-2-6-10-8-4-3-7-9(10)5-1;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;2*1-2-5-9-7-3-6-8(9)4-1;4*1-3-7-4-2-6-9-8(7)5-1;4*1-2-7-4-5-9-6-8(7)3-1;4*1-2-4-8-7(3-1)5-6-9-8;1-2-6-4-8-5-9-7(6)3-1;1-2-6-7(3-1)9-5-4-8-6;1-2-4-7-6(3-1)5-8-9-7;2*1-2-6-3-5-9-7(6)8-4-1;2*1-2-4-6-5-3-1;1-2-5-4-6-3-1;25*1-2;;;;;;/h1-8H;2*1-7H;2*1-6H,7H2;2*1-2,4-6H,3H2;2*1-4,6H,5H2;2*1,3-6H,2H2;2*1-2,4-6H,3H2;2*1-4,6H,5H2;2*1-6H;2*1-2,4-5H,3H2;3*1-5H;1-6H;1-5H;1-4H;25*1-2H3;6*1H4
InChIKeyMJXLPLHHTHQOQW-UHFFFAOYSA-N
XLogP75.48
TPSA308.80 Ų
H-Bond Donors
H-Bond Acceptors27
Rotatable Bonds
Heavy Atoms275
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003753.77
LogP ≤ 575.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1027

Analyze benzene;1-benzofuran;1-benzothiophene;1,2-benzoxazole;7H-cyclopenta[b]pyrazine;bis(5H-cyclopenta[b]pyridine);bis(7H-cyclopenta[b]pyridine);bis(5H-cyclopenta[c]pyridine);bis(7H-cyclopenta[c]pyridine);7H-cyclopenta[d]pyrimidine;ethane;bis(1H-indene);bis(3H-indole);isoquinoline;methane;naphthalene;pyridine;pyrimidine;quinoline;bis(thieno[2,3-b]pyridine) with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzene;1-benzofuran;1-benzothiophene;1,2-benzoxazole;7H-cyclopenta[b]pyrazine;bis(5H-cyclopenta[b]pyridine);bis(7H-cyclopenta[b]pyridine);bis(5H-cyclopenta[c]pyridine);bis(7H-cyclopenta[c]pyridine);7H-cyclopenta[d]pyrimidine;ethane;bis(1H-indene);bis(3H-indole);isoquinoline;methane;naphthalene;pyridine;pyrimidine;quinoline;bis(thieno[2,3-b]pyridine)?
The IUPAC name of benzene;1-benzofuran;1-benzothiophene;1,2-benzoxazole;7H-cyclopenta[b]pyrazine;bis(5H-cyclopenta[b]pyridine);bis(7H-cyclopenta[b]pyridine);bis(5H-cyclopenta[c]pyridine);bis(7H-cyclopenta[c]pyridine);7H-cyclopenta[d]pyrimidine;ethane;bis(1H-indene);bis(3H-indole);isoquinoline;methane;naphthalene;pyridine;pyrimidine;quinoline;bis(thieno[2,3-b]pyridine) (CID 159588328) is benzene;1-benzofuran;1-benzothiophene;1,2-benzoxazole;7H-cyclopenta[b]pyrazine;bis(5H-cyclopenta[b]pyridine);bis(7H-cyclopenta[b]pyridine);bis(5H-cyclopenta[c]pyridine);bis(7H-cyclopenta[c]pyridine);7H-cyclopenta[d]pyrimidine;ethane;bis(1H-indene);bis(3H-indole);isoquinoline;methane;naphthalene;pyridine;pyrimidine;quinoline;bis(thieno[2,3-b]pyridine).
What is the SMILES notation for benzene;1-benzofuran;1-benzothiophene;1,2-benzoxazole;7H-cyclopenta[b]pyrazine;bis(5H-cyclopenta[b]pyridine);bis(7H-cyclopenta[b]pyridine);bis(5H-cyclopenta[c]pyridine);bis(7H-cyclopenta[c]pyridine);7H-cyclopenta[d]pyrimidine;ethane;bis(1H-indene);bis(3H-indole);isoquinoline;methane;naphthalene;pyridine;pyrimidine;quinoline;bis(thieno[2,3-b]pyridine)?
The canonical SMILES for benzene;1-benzofuran;1-benzothiophene;1,2-benzoxazole;7H-cyclopenta[b]pyrazine;bis(5H-cyclopenta[b]pyridine);bis(7H-cyclopenta[b]pyridine);bis(5H-cyclopenta[c]pyridine);bis(7H-cyclopenta[c]pyridine);7H-cyclopenta[d]pyrimidine;ethane;bis(1H-indene);bis(3H-indole);isoquinoline;methane;naphthalene;pyridine;pyrimidine;quinoline;bis(thieno[2,3-b]pyridine) is C.C.C.C.C.C.C1=Cc2ccccc2C1.C1=Cc2ccccc2C1.C1=Cc2cccnc2C1.C1=Cc2cccnc2C1.C1=Cc2ccncc2C1.C1=Cc2ccncc2C1.C1=Cc2cnccc2C1.C1=Cc2cnccc2C1.C1=Cc2cncnc2C1.C1=Cc2ncccc2C1.C1=Cc2ncccc2C1.C1=Cc2nccnc2C1.C1=Nc2ccccc2C1.C1=Nc2ccccc2C1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1ccc2ccccc2c1.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2occc2c1.c1ccc2oncc2c1.c1ccc2sccc2c1.c1ccccc1.c1ccncc1.c1cnc2sccc2c1.c1cnc2sccc2c1.c1cncnc1.
What is the InChIKey of benzene;1-benzofuran;1-benzothiophene;1,2-benzoxazole;7H-cyclopenta[b]pyrazine;bis(5H-cyclopenta[b]pyridine);bis(7H-cyclopenta[b]pyridine);bis(5H-cyclopenta[c]pyridine);bis(7H-cyclopenta[c]pyridine);7H-cyclopenta[d]pyrimidine;ethane;bis(1H-indene);bis(3H-indole);isoquinoline;methane;naphthalene;pyridine;pyrimidine;quinoline;bis(thieno[2,3-b]pyridine)?
The InChIKey is MJXLPLHHTHQOQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8.2C9H7N.2C9H8.10C8H7N.C8H6O.C8H6S.2C7H6N2.C7H5NO.2C7H5NS.C6H6.C5H5N.C4H4N2.25C2H6.6CH4/c1-2-6-10-8-4-3-7-9(10)5-1;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;2*1-2-5-9-7-3-6-8(9)4-1;4*1-3-7-4-2-6-9-8(7)5-1;4*1-2-7-4-5-9-6-8(7)3-1;4*1-2-4-8-7(3-1)5-6-9-8;1-2-6-4-8-5-9-7(6)3-1;1-2-6-7(3-1)9-5-4-8-6;1-2-4-7-6(3-1)5-8-9-7;2*1-2-6-3-5-9-7(6)8-4-1;2*1-2-4-6-5-3-1;1-2-5-4-6-3-1;25*1-2;;;;;;/h1-8H;2*1-7H;2*1-6H,7H2;2*1-2,4-6H,3H2;2*1-4,6H,5H2;2*1,3-6H,2H2;2*1-2,4-6H,3H2;2*1-4,6H,5H2;2*1-6H;2*1-2,4-5H,3H2;3*1-5H;1-6H;1-5H;1-4H;25*1-2H3;6*1H4.
What are the key properties of benzene;1-benzofuran;1-benzothiophene;1,2-benzoxazole;7H-cyclopenta[b]pyrazine;bis(5H-cyclopenta[b]pyridine);bis(7H-cyclopenta[b]pyridine);bis(5H-cyclopenta[c]pyridine);bis(7H-cyclopenta[c]pyridine);7H-cyclopenta[d]pyrimidine;ethane;bis(1H-indene);bis(3H-indole);isoquinoline;methane;naphthalene;pyridine;pyrimidine;quinoline;bis(thieno[2,3-b]pyridine)?
benzene;1-benzofuran;1-benzothiophene;1,2-benzoxazole;7H-cyclopenta[b]pyrazine;bis(5H-cyclopenta[b]pyridine);bis(7H-cyclopenta[b]pyridine);bis(5H-cyclopenta[c]pyridine);bis(7H-cyclopenta[c]pyridine);7H-cyclopenta[d]pyrimidine;ethane;bis(1H-indene);bis(3H-indole);isoquinoline;methane;naphthalene;pyridine;pyrimidine;quinoline;bis(thieno[2,3-b]pyridine) has a molecular weight of 3753.77 g/mol, XLogP of 75.48, 0 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;1-benzofuran;1-benzothiophene;1,2-benzoxazole;7H-cyclopenta[b]pyrazine;bis(5H-cyclopenta[b]pyridine);bis(7H-cyclopenta[b]pyridine);bis(5H-cyclopenta[c]pyridine);bis(7H-cyclopenta[c]pyridine);7H-cyclopenta[d]pyrimidine;ethane;bis(1H-indene);bis(3H-indole);isoquinoline;methane;naphthalene;pyridine;pyrimidine;quinoline;bis(thieno[2,3-b]pyridine) is sourced from PubChem (CID 159588328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).