1-benzofuran;1,3-benzothiazole;bis(1-benzothiophene);1,2-benzoxazole;7H-cyclopenta[b]pyrazine;5H-cyclopenta[b]pyridine;7H-cyclopenta[b]pyridine;ethane;1H-indene;indene-1,3-dione;bis(3H-indole);1H-isoindole;pentadecakis(2-methylpropane);propane;1-propan-2-ylbenzimidazole;1-propan-2-ylindazole;1-propan-2-ylindole;1-propan-2-ylpyrrolo[2,3-b]pyridine;1-propan-2-ylpyrrolo[3,2-b]pyridine;7H-pyrrolo[2,3-b]pyrazine;3H-pyrrolo[3,2-b]pyridine

C270H433N23O4S3 — CID 162125352

IUPAC1-benzofuran;1,3-benzothiazole;bis(1-benzothiophene);1,2-benzoxazole;7H-cyclopenta[b]pyrazine;5H-cyclopenta[b]pyridine;7H-cyclopenta[b]pyridine;ethane;1H-indene;indene-1,3-dione;bis(3H-indole);1H-isoindole;pentadecakis(2-methylpropane);propane;1-propan-2-ylbenzimidazole;1-propan-2-ylindazole;1-propan-2-ylindole;1-propan-2-ylpyrrolo[2,3-b]pyridine;1-propan-2-ylpyrrolo[3,2-b]pyridine;7H-pyrrolo[2,3-b]pyrazine;3H-pyrrolo[3,2-b]pyridine
SMILESC1=Cc2ccccc2C1.C1=Cc2cccnc2C1.C1=Cc2ncccc2C1.C1=Cc2nccnc2C1.C1=NCc2ccccc21.C1=Nc2ccccc2C1.C1=Nc2ccccc2C1.C1=Nc2cccnc2C1.C1=Nc2nccnc2C1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)n1ccc2ccccc21.CC(C)n1ccc2cccnc21.CC(C)n1ccc2ncccc21.CC(C)n1cnc2ccccc21.CC(C)n1ncc2ccccc21.CCC.O=C1CC(=O)c2ccccc21.c1ccc2occc2c1.c1ccc2oncc2c1.c1ccc2sccc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1
InChIInChI=1S/C11H13N.4C10H12N2.C9H6O2.C9H8.5C8H7N.C8H6O.2C8H6S.2C7H6N2.C7H5NO.C7H5NS.C6H5N3.15C4H10.C3H8.20C2H6/c1-9(2)12-8-7-10-5-3-4-6-11(10)12;1-8(2)12-7-5-9-10(12)4-3-6-11-9;1-8(2)12-7-5-9-4-3-6-11-10(9)12;1-8(2)12-7-11-9-5-3-4-6-10(9)12;1-8(2)12-10-6-4-3-5-9(10)7-11-12;10-8-5-9(11)7-4-2-1-3-6(7)8;1-2-5-9-7-3-6-8(9)4-1;2*1-3-7-4-2-6-9-8(7)5-1;1-2-4-8-6-9-5-7(8)3-1;5*1-2-4-8-7(3-1)5-6-9-8;1-2-6-7(8-4-1)3-5-9-6;1-2-6-7(3-1)9-5-4-8-6;1-2-4-7-6(3-1)5-8-9-7;1-2-4-7-6(3-1)8-5-9-7;1-2-8-6-5(1)7-3-4-9-6;15*1-4(2)3;1-3-2;20*1-2/h3-9H,1-2H3;4*3-8H,1-2H3;1-4H,5H2;1-6H,7H2;1-2,4-6H,3H2;1-4,6H,5H2;1-5H,6H2;2*1-4,6H,5H2;3*1-6H;2*1-2,4-5H,3H2;2*1-5H;2-4H,1H2;15*4H,1-3H3;3H2,1-2H3;20*1-2H3
InChIKeyZHYHPLCYZUEBHO-UHFFFAOYSA-N
MW4161.79 g/mol
LogP88.57
Rot. Bonds5

About 1-benzofuran;1,3-benzothiazole;bis(1-benzothiophene);1,2-benzoxazole;7H-cyclopenta[b]pyrazine;5H-cyclopenta[b]pyridine;7H-cyclopenta[b]pyridine;ethane;1H-indene;indene-1,3-dione;bis(3H-indole);1H-isoindole;pentadecakis(2-methylpropane);propane;1-propan-2-ylbenzimidazole;1-propan-2-ylindazole;1-propan-2-ylindole;1-propan-2-ylpyrrolo[2,3-b]pyridine;1-propan-2-ylpyrrolo[3,2-b]pyridine;7H-pyrrolo[2,3-b]pyrazine;3H-pyrrolo[3,2-b]pyridine

1-benzofuran;1,3-benzothiazole;bis(1-benzothiophene);1,2-benzoxazole;7H-cyclopenta[b]pyrazine;5H-cyclopenta[b]pyridine;7H-cyclopenta[b]pyridine;ethane;1H-indene;indene-1,3-dione;bis(3H-indole);1H-isoindole;pentadecakis(2-methylpropane);propane;1-propan-2-ylbenzimidazole;1-propan-2-ylindazole;1-propan-2-ylindole;1-propan-2-ylpyrrolo[2,3-b]pyridine;1-propan-2-ylpyrrolo[3,2-b]pyridine;7H-pyrrolo[2,3-b]pyrazine;3H-pyrrolo[3,2-b]pyridine (PubChem CID 162125352) has the molecular formula C270H433N23O4S3 and a molecular weight of 4161.79 g/mol. Its IUPAC name is 1-benzofuran;1,3-benzothiazole;bis(1-benzothiophene);1,2-benzoxazole;7H-cyclopenta[b]pyrazine;5H-cyclopenta[b]pyridine;7H-cyclopenta[b]pyridine;ethane;1H-indene;indene-1,3-dione;bis(3H-indole);1H-isoindole;pentadecakis(2-methylpropane);propane;1-propan-2-ylbenzimidazole;1-propan-2-ylindazole;1-propan-2-ylindole;1-propan-2-ylpyrrolo[2,3-b]pyridine;1-propan-2-ylpyrrolo[3,2-b]pyridine;7H-pyrrolo[2,3-b]pyrazine;3H-pyrrolo[3,2-b]pyridine.

Molecular Properties

Compound Name1-benzofuran;1,3-benzothiazole;bis(1-benzothiophene);1,2-benzoxazole;7H-cyclopenta[b]pyrazine;5H-cyclopenta[b]pyridine;7H-cyclopenta[b]pyridine;ethane;1H-indene;indene-1,3-dione;bis(3H-indole);1H-isoindole;pentadecakis(2-methylpropane);propane;1-propan-2-ylbenzimidazole;1-propan-2-ylindazole;1-propan-2-ylindole;1-propan-2-ylpyrrolo[2,3-b]pyridine;1-propan-2-ylpyrrolo[3,2-b]pyridine;7H-pyrrolo[2,3-b]pyrazine;3H-pyrrolo[3,2-b]pyridine
PubChem CID162125352
Molecular FormulaC270H433N23O4S3
Molecular Weight4161.79 g/mol
Exact Mass4158.35
IUPAC Name1-benzofuran;1,3-benzothiazole;bis(1-benzothiophene);1,2-benzoxazole;7H-cyclopenta[b]pyrazine;5H-cyclopenta[b]pyridine;7H-cyclopenta[b]pyridine;ethane;1H-indene;indene-1,3-dione;bis(3H-indole);1H-isoindole;pentadecakis(2-methylpropane);propane;1-propan-2-ylbenzimidazole;1-propan-2-ylindazole;1-propan-2-ylindole;1-propan-2-ylpyrrolo[2,3-b]pyridine;1-propan-2-ylpyrrolo[3,2-b]pyridine;7H-pyrrolo[2,3-b]pyrazine;3H-pyrrolo[3,2-b]pyridine
SMILESC1=Cc2ccccc2C1.C1=Cc2cccnc2C1.C1=Cc2ncccc2C1.C1=Cc2nccnc2C1.C1=NCc2ccccc21.C1=Nc2ccccc2C1.C1=Nc2ccccc2C1.C1=Nc2cccnc2C1.C1=Nc2nccnc2C1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)n1ccc2ccccc21.CC(C)n1ccc2cccnc21.CC(C)n1ccc2ncccc21.CC(C)n1cnc2ccccc21.CC(C)n1ncc2ccccc21.CCC.O=C1CC(=O)c2ccccc21.c1ccc2occc2c1.c1ccc2oncc2c1.c1ccc2sccc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1
InChIInChI=1S/C11H13N.4C10H12N2.C9H6O2.C9H8.5C8H7N.C8H6O.2C8H6S.2C7H6N2.C7H5NO.C7H5NS.C6H5N3.15C4H10.C3H8.20C2H6/c1-9(2)12-8-7-10-5-3-4-6-11(10)12;1-8(2)12-7-5-9-10(12)4-3-6-11-9;1-8(2)12-7-5-9-4-3-6-11-10(9)12;1-8(2)12-7-11-9-5-3-4-6-10(9)12;1-8(2)12-10-6-4-3-5-9(10)7-11-12;10-8-5-9(11)7-4-2-1-3-6(7)8;1-2-5-9-7-3-6-8(9)4-1;2*1-3-7-4-2-6-9-8(7)5-1;1-2-4-8-6-9-5-7(8)3-1;5*1-2-4-8-7(3-1)5-6-9-8;1-2-6-7(8-4-1)3-5-9-6;1-2-6-7(3-1)9-5-4-8-6;1-2-4-7-6(3-1)5-8-9-7;1-2-4-7-6(3-1)8-5-9-7;1-2-8-6-5(1)7-3-4-9-6;15*1-4(2)3;1-3-2;20*1-2/h3-9H,1-2H3;4*3-8H,1-2H3;1-4H,5H2;1-6H,7H2;1-2,4-6H,3H2;1-4,6H,5H2;1-5H,6H2;2*1-4,6H,5H2;3*1-6H;2*1-2,4-5H,3H2;2*1-5H;2-4H,1H2;15*4H,1-3H3;3H2,1-2H3;20*1-2H3
InChIKeyZHYHPLCYZUEBHO-UHFFFAOYSA-N
XLogP88.57
TPSA314.44 Ų
H-Bond Donors
H-Bond Acceptors30
Rotatable Bonds5
Heavy Atoms300
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004161.79
LogP ≤ 588.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-benzofuran;1,3-benzothiazole;bis(1-benzothiophene);1,2-benzoxazole;7H-cyclopenta[b]pyrazine;5H-cyclopenta[b]pyridine;7H-cyclopenta[b]pyridine;ethane;1H-indene;indene-1,3-dione;bis(3H-indole);1H-isoindole;pentadecakis(2-methylpropane);propane;1-propan-2-ylbenzimidazole;1-propan-2-ylindazole;1-propan-2-ylindole;1-propan-2-ylpyrrolo[2,3-b]pyridine;1-propan-2-ylpyrrolo[3,2-b]pyridine;7H-pyrrolo[2,3-b]pyrazine;3H-pyrrolo[3,2-b]pyridine with MolForge

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Related Compounds

1-benzofuran;1-benzothiophene;furo[2,3-b]pyridine;furo[2,3-c]pyridazine;furo[3,2-c]pyridine;furo[2,3-d]pyrimidine;bis(imidazo[1,2-a]pyrazine);imidazo[1,2-a]pyridine;imidazo[1,2-c]pyrimidine;1H-indole;1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-c]pyridine;1H-pyrrolo[3,2-c]pyridine;5H-pyrrolo[3,2-d]pyrimidine;7H-pyrrolo[2,3-d]pyrimidine;thieno[2,3-b]pyridine;thieno[2,3-c]pyridazine;thieno[2,3-c]pyridine;thieno[3,2-c]pyridine;thieno[2,3-d]pyridazine
CID 157053356
bis(1-benzofuran);1-benzothiophene;docosakis(2,2-dimethylpropane);furan;isoquinoline;1-methyl-3,4-dihydro-2H-quinoline;1-methylimidazole;1-methylindole;bis(1-methylpyrrole);1,3-oxazole;phthalazine;pyrazine;pyridazine;bis(pyridine);quinoline;quinoxaline;1,3-thiazole;thiophene
CID 157060136
1H-benzimidazol-3-ium;1-benzofuran;1,3-benzothiazole;furan;1H-imidazole;1H-indazole;2-methylisoindole-1,3-dione;1,5-naphthyridine;1H-pyrazole;pyridine;1,3-thiazole;1H-1,2,4-triazole;1H-[1,2,4]triazolo[4,3-a]pyridin-4-ium
CID 157077013
1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;2H-benzotriazole;1,3-benzoxazole;ethane;furan;1H-imidazo[4,5-b]pyridine;1H-imidazole;1H-indazole;1H-indole;isoquinoline;1,2,4-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;1H-pyrazolo[5,4-b]pyridine;pyridazine;pyridine;pyrimidine;1H-pyrrole;1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[3,2-c]pyridine;quinazoline;quinoline;quinoxaline;2H-tetrazole;1,2,4-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene;bis(1H-1,2,4-triazole)
CID 157087052
benzene;1-benzofuran;1-benzothiophene;cyclopenta-1,3-diene;1,2-dihydrocinnoline;furan;imidazo[1,2-a]pyridine;1H-imidazole;1H-indene;indolizine;isoquinoline;naphthalene;1,2-oxazole;1,3-oxazole;pyrazine;3H-pyrazole;pyrazolo[1,5-a]pyridine;pyridazine;pyridine;pyrimidine;1H-pyrrole;3H-pyrrole;quinoline;quinoxaline;1,2-thiazole;1,3-thiazole;thiophene
CID 157091306
1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;2H-benzotriazole;1,3-benzoxazole;dibenzofuran;furan;1H-imidazole;1H-indazole;1H-indole;indolizine;2H-isoindole;1,2,4-oxadiazole;1,2,5-oxadiazole;1,3,4-oxadiazole;oxatriazole;1,2,3,5-oxatriazole;1,2-oxazole;1,3-oxazole;pteridine;pyrazine;1H-pyrazole;1H-pyrazolo[4,3-d]pyrimidine;pyridazine;pyridine;1H-pyrrole;quinoline;1,2,4,5-tetrazine;2H-tetrazole;thiadiazole;1,2,4-thiadiazole;1,2,5-thiadiazole;1,3,4-thiadiazole;thiatriazole;1,2,3,5-thiatriazole;1,2-thiazole;1,3-thiazole;thiophene;triazine;1,2,4-triazine;1,3,5-triazine;1H-1,2,4-triazole;2H-triazole
CID 157111593
benzene;1-benzothiophene;1,2-benzoxazole;2,3-dihydro-1-benzothiophene;2,3-dihydro-1H-indole;2,3-dihydro-1H-isoindole;(2,2-dimethylpropane);furan;1H-imidazole;1H-indole;morpholine;naphthalene;1,2,4-oxadiazole;1,3,4-oxadiazole;oxane;1,2-oxazole;oxolane;piperazine;piperidine;1H-pyrazole;pyridine;pyrrolidine;1,2-thiazole;1,3-thiazole;thiophene
CID 157153397
1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;cinnoline;furan;furo[2,3-b]pyrazine;furo[2,3-b]pyridine;furo[3,2-b]pyridine;furo[2,3-c]pyridine;furo[3,2-c]pyridine;furo[2,3-d]pyrimidine;furo[3,2-d]pyrimidine;indolizine;isoquinoline;1,8-naphthyridine;bis(1,3-oxazole);1-phenylindole;2-phenylisoindole;pyrazine;bis(pyridine);pyrido[2,3-b]pyrazine;bis(pyrimidine);quinoline;4H-quinolizine;quinoxaline;1,3,4-thiadiazole;bis(1,3-thiazole);thieno[2,3-b]pyridine;thieno[2,3-c]pyridine;thiophene
CID 157160626
1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;furan;1H-imidazole;1H-indole;naphthalene;1,5-naphthyridine;1,8-naphthyridine;1,2-oxazole;1,3-oxazole;pyrazine;pyridazine;pyridine;bis(pyrimidine);1H-pyrrole;2H-pyrrole;quinoline;quinoxaline;1,2-thiazole;1,3-thiazole;thieno[3,2-b]thiophene;thiophene;3H-1,2,4-triazole
CID 157170747
1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;2H-benzotriazole;1,2-benzoxazole;1,3-benzoxazole;furo[2,3-b]pyridine;1H-indazole;1H-indole;octadecakis(2-methylpropane);[1,3]oxazolo[4,5-b]pyridine;[1,3]oxazolo[5,4-c]pyridine;1H-pyrrolo[2,3-b]pyridine;quinazoline;quinoline;[1,3]thiazolo[4,5-b]pyridine;[1,3]thiazolo[5,4-c]pyridine;thieno[2,3-b]pyridine
CID 157175988
1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;7H-cyclopenta[b]pyridine;cyclopenta-1,3-diene;furan;2H-imidazole;4H-imidazole;1H-indene;3H-indole;isoquinoline;1,5-naphthyridine;1,8-naphthyridine;1,2-oxazole;1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;quinazoline;quinoline;quinoxaline;1,2-thiazole;1,3-thiazole;thieno[3,2-b]thiophene;thiophene;1,3,5-triazine;3H-1,2,4-triazole
CID 157181127
1H-benzimidazole;1-benzofuran;2-benzofuran;1,3-benzothiazole;2,1-benzothiazole;1-benzothiophene;2-benzothiophene;1,3-benzoxazole;2,1-benzoxazole;9H-carbazole;3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;dibenzofuran;dibenzothiophene;9H-fluorene;1H-indazole;1H-indene;1H-indole;2H-isoindole;naphthalene;1,5-naphthyridine;1,8-naphthyridine;9H-pyrido[2,3-b]indole;quinazoline;quinoline;quinoxaline;4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 157183181

Frequently Asked Questions

What is the IUPAC name of 1-benzofuran;1,3-benzothiazole;bis(1-benzothiophene);1,2-benzoxazole;7H-cyclopenta[b]pyrazine;5H-cyclopenta[b]pyridine;7H-cyclopenta[b]pyridine;ethane;1H-indene;indene-1,3-dione;bis(3H-indole);1H-isoindole;pentadecakis(2-methylpropane);propane;1-propan-2-ylbenzimidazole;1-propan-2-ylindazole;1-propan-2-ylindole;1-propan-2-ylpyrrolo[2,3-b]pyridine;1-propan-2-ylpyrrolo[3,2-b]pyridine;7H-pyrrolo[2,3-b]pyrazine;3H-pyrrolo[3,2-b]pyridine?
The IUPAC name of 1-benzofuran;1,3-benzothiazole;bis(1-benzothiophene);1,2-benzoxazole;7H-cyclopenta[b]pyrazine;5H-cyclopenta[b]pyridine;7H-cyclopenta[b]pyridine;ethane;1H-indene;indene-1,3-dione;bis(3H-indole);1H-isoindole;pentadecakis(2-methylpropane);propane;1-propan-2-ylbenzimidazole;1-propan-2-ylindazole;1-propan-2-ylindole;1-propan-2-ylpyrrolo[2,3-b]pyridine;1-propan-2-ylpyrrolo[3,2-b]pyridine;7H-pyrrolo[2,3-b]pyrazine;3H-pyrrolo[3,2-b]pyridine (CID 162125352) is 1-benzofuran;1,3-benzothiazole;bis(1-benzothiophene);1,2-benzoxazole;7H-cyclopenta[b]pyrazine;5H-cyclopenta[b]pyridine;7H-cyclopenta[b]pyridine;ethane;1H-indene;indene-1,3-dione;bis(3H-indole);1H-isoindole;pentadecakis(2-methylpropane);propane;1-propan-2-ylbenzimidazole;1-propan-2-ylindazole;1-propan-2-ylindole;1-propan-2-ylpyrrolo[2,3-b]pyridine;1-propan-2-ylpyrrolo[3,2-b]pyridine;7H-pyrrolo[2,3-b]pyrazine;3H-pyrrolo[3,2-b]pyridine.
What is the SMILES notation for 1-benzofuran;1,3-benzothiazole;bis(1-benzothiophene);1,2-benzoxazole;7H-cyclopenta[b]pyrazine;5H-cyclopenta[b]pyridine;7H-cyclopenta[b]pyridine;ethane;1H-indene;indene-1,3-dione;bis(3H-indole);1H-isoindole;pentadecakis(2-methylpropane);propane;1-propan-2-ylbenzimidazole;1-propan-2-ylindazole;1-propan-2-ylindole;1-propan-2-ylpyrrolo[2,3-b]pyridine;1-propan-2-ylpyrrolo[3,2-b]pyridine;7H-pyrrolo[2,3-b]pyrazine;3H-pyrrolo[3,2-b]pyridine?
The canonical SMILES for 1-benzofuran;1,3-benzothiazole;bis(1-benzothiophene);1,2-benzoxazole;7H-cyclopenta[b]pyrazine;5H-cyclopenta[b]pyridine;7H-cyclopenta[b]pyridine;ethane;1H-indene;indene-1,3-dione;bis(3H-indole);1H-isoindole;pentadecakis(2-methylpropane);propane;1-propan-2-ylbenzimidazole;1-propan-2-ylindazole;1-propan-2-ylindole;1-propan-2-ylpyrrolo[2,3-b]pyridine;1-propan-2-ylpyrrolo[3,2-b]pyridine;7H-pyrrolo[2,3-b]pyrazine;3H-pyrrolo[3,2-b]pyridine is C1=Cc2ccccc2C1.C1=Cc2cccnc2C1.C1=Cc2ncccc2C1.C1=Cc2nccnc2C1.C1=NCc2ccccc21.C1=Nc2ccccc2C1.C1=Nc2ccccc2C1.C1=Nc2cccnc2C1.C1=Nc2nccnc2C1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)n1ccc2ccccc21.CC(C)n1ccc2cccnc21.CC(C)n1ccc2ncccc21.CC(C)n1cnc2ccccc21.CC(C)n1ncc2ccccc21.CCC.O=C1CC(=O)c2ccccc21.c1ccc2occc2c1.c1ccc2oncc2c1.c1ccc2sccc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1.
What is the InChIKey of 1-benzofuran;1,3-benzothiazole;bis(1-benzothiophene);1,2-benzoxazole;7H-cyclopenta[b]pyrazine;5H-cyclopenta[b]pyridine;7H-cyclopenta[b]pyridine;ethane;1H-indene;indene-1,3-dione;bis(3H-indole);1H-isoindole;pentadecakis(2-methylpropane);propane;1-propan-2-ylbenzimidazole;1-propan-2-ylindazole;1-propan-2-ylindole;1-propan-2-ylpyrrolo[2,3-b]pyridine;1-propan-2-ylpyrrolo[3,2-b]pyridine;7H-pyrrolo[2,3-b]pyrazine;3H-pyrrolo[3,2-b]pyridine?
The InChIKey is ZHYHPLCYZUEBHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N.4C10H12N2.C9H6O2.C9H8.5C8H7N.C8H6O.2C8H6S.2C7H6N2.C7H5NO.C7H5NS.C6H5N3.15C4H10.C3H8.20C2H6/c1-9(2)12-8-7-10-5-3-4-6-11(10)12;1-8(2)12-7-5-9-10(12)4-3-6-11-9;1-8(2)12-7-5-9-4-3-6-11-10(9)12;1-8(2)12-7-11-9-5-3-4-6-10(9)12;1-8(2)12-10-6-4-3-5-9(10)7-11-12;10-8-5-9(11)7-4-2-1-3-6(7)8;1-2-5-9-7-3-6-8(9)4-1;2*1-3-7-4-2-6-9-8(7)5-1;1-2-4-8-6-9-5-7(8)3-1;5*1-2-4-8-7(3-1)5-6-9-8;1-2-6-7(8-4-1)3-5-9-6;1-2-6-7(3-1)9-5-4-8-6;1-2-4-7-6(3-1)5-8-9-7;1-2-4-7-6(3-1)8-5-9-7;1-2-8-6-5(1)7-3-4-9-6;15*1-4(2)3;1-3-2;20*1-2/h3-9H,1-2H3;4*3-8H,1-2H3;1-4H,5H2;1-6H,7H2;1-2,4-6H,3H2;1-4,6H,5H2;1-5H,6H2;2*1-4,6H,5H2;3*1-6H;2*1-2,4-5H,3H2;2*1-5H;2-4H,1H2;15*4H,1-3H3;3H2,1-2H3;20*1-2H3.
What are the key properties of 1-benzofuran;1,3-benzothiazole;bis(1-benzothiophene);1,2-benzoxazole;7H-cyclopenta[b]pyrazine;5H-cyclopenta[b]pyridine;7H-cyclopenta[b]pyridine;ethane;1H-indene;indene-1,3-dione;bis(3H-indole);1H-isoindole;pentadecakis(2-methylpropane);propane;1-propan-2-ylbenzimidazole;1-propan-2-ylindazole;1-propan-2-ylindole;1-propan-2-ylpyrrolo[2,3-b]pyridine;1-propan-2-ylpyrrolo[3,2-b]pyridine;7H-pyrrolo[2,3-b]pyrazine;3H-pyrrolo[3,2-b]pyridine?
1-benzofuran;1,3-benzothiazole;bis(1-benzothiophene);1,2-benzoxazole;7H-cyclopenta[b]pyrazine;5H-cyclopenta[b]pyridine;7H-cyclopenta[b]pyridine;ethane;1H-indene;indene-1,3-dione;bis(3H-indole);1H-isoindole;pentadecakis(2-methylpropane);propane;1-propan-2-ylbenzimidazole;1-propan-2-ylindazole;1-propan-2-ylindole;1-propan-2-ylpyrrolo[2,3-b]pyridine;1-propan-2-ylpyrrolo[3,2-b]pyridine;7H-pyrrolo[2,3-b]pyrazine;3H-pyrrolo[3,2-b]pyridine has a molecular weight of 4161.79 g/mol, XLogP of 88.57, 5 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzofuran;1,3-benzothiazole;bis(1-benzothiophene);1,2-benzoxazole;7H-cyclopenta[b]pyrazine;5H-cyclopenta[b]pyridine;7H-cyclopenta[b]pyridine;ethane;1H-indene;indene-1,3-dione;bis(3H-indole);1H-isoindole;pentadecakis(2-methylpropane);propane;1-propan-2-ylbenzimidazole;1-propan-2-ylindazole;1-propan-2-ylindole;1-propan-2-ylpyrrolo[2,3-b]pyridine;1-propan-2-ylpyrrolo[3,2-b]pyridine;7H-pyrrolo[2,3-b]pyrazine;3H-pyrrolo[3,2-b]pyridine is sourced from PubChem (CID 162125352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).