benzene;cyclohexa-2,4-dien-1-one;5H-cyclopenta[b]pyridine;bis(7H-cyclopenta[b]pyridine);5H-cyclopenta[c]pyridine;6H-cyclopenta[c]pyridine;7H-cyclopenta[c]pyridine;(2,2-dimethylpropane);imidazo[1,2-a]pyridine;isoquinoline;methane;2-methylidene-3H-1,3-benzoxazole;naphthalene;pyridine;bis(pyrido[2,3-b]pyrazine);pyrido[3,4-b]pyrazine;1H-pyrrole;3H-pyrrole;pyrrolidin-2-one;3H-pyrrolo[3,2-b]pyridine;2H-pyrrolo[2,3-c]pyridine;3H-pyrrolo[3,2-c]pyridine;quinoline;1,2-thiazole;thiophene

C310H478N32O3S2 — CID 157283079

IUPACbenzene;cyclohexa-2,4-dien-1-one;5H-cyclopenta[b]pyridine;bis(7H-cyclopenta[b]pyridine);5H-cyclopenta[c]pyridine;6H-cyclopenta[c]pyridine;7H-cyclopenta[c]pyridine;(2,2-dimethylpropane);imidazo[1,2-a]pyridine;isoquinoline;methane;2-methylidene-3H-1,3-benzoxazole;naphthalene;pyridine;bis(pyrido[2,3-b]pyrazine);pyrido[3,4-b]pyrazine;1H-pyrrole;3H-pyrrole;pyrrolidin-2-one;3H-pyrrolo[3,2-b]pyridine;2H-pyrrolo[2,3-c]pyridine;3H-pyrrolo[3,2-c]pyridine;quinoline;1,2-thiazole;thiophene
SMILESC.C.C1=CN=CC1.C1=Cc2cccnc2C1.C1=Cc2cccnc2C1.C1=Cc2ccncc2C1.C1=Cc2cnccc2C1.C1=Cc2ncccc2C1.C1=Nc2cccnc2C1.C1=Nc2ccncc2C1.C1=c2ccncc2=CC1.C1=c2ccncc2=NC1.C=C1Nc2ccccc2O1.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.O=C1C=CC=CC1.O=C1CCCN1.c1cc2nccnc2cn1.c1cc[nH]c1.c1ccc2ccccc2c1.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2ncccc2c1.c1ccccc1.c1ccn2ccnc2c1.c1ccncc1.c1ccsc1.c1cnc2nccnc2c1.c1cnc2nccnc2c1.c1cnsc1
InChIInChI=1S/C10H8.3C9H7N.C8H7NO.6C8H7N.3C7H5N3.4C7H6N2.C6H6O.C6H6.C5H5N.26C5H12.C4H7NO.2C4H5N.C4H4S.C3H3NS.2CH4/c1-2-6-10-8-4-3-7-9(10)5-1;2*1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-6-9-7-4-2-3-5-8(7)10-6;3*1-3-7-4-2-6-9-8(7)5-1;3*1-2-7-4-5-9-6-8(7)3-1;1-2-8-5-7-6(1)9-3-4-10-7;2*1-2-6-7(9-3-1)10-5-4-8-6;1-4-9-7-2-3-8-5-6(1)7;1-3-8-5-7-6(1)2-4-9-7;1-2-6-7(8-4-1)3-5-9-6;1-2-5-9-6-4-8-7(9)3-1;7-6-4-2-1-3-5-6;2*1-2-4-6-5-3-1;26*1-5(2,3)4;6-4-2-1-3-5-4;4*1-2-4-5-3-1;;/h1-8H;3*1-7H;2-5,9H,1H2;1-2,4-6H,3H2;2*1-4,6H,5H2;2-6H,1H2;1,3-6H,2H2;1-2,4-6H,3H2;3*1-5H;2-5H,1H2;1-3,5H,4H2;1-2,4-5H,3H2;1-6H;1-4H,5H2;1-6H;1-5H;26*1-4H3;1-3H2,(H,5,6);1,3-4H,2H2;1-5H;1-4H;1-3H;2*1H4
InChIKeyAZXDYMIXUKFRMB-UHFFFAOYSA-N
MW4765.59 g/mol
LogP89.64
Rot. Bonds

About benzene;cyclohexa-2,4-dien-1-one;5H-cyclopenta[b]pyridine;bis(7H-cyclopenta[b]pyridine);5H-cyclopenta[c]pyridine;6H-cyclopenta[c]pyridine;7H-cyclopenta[c]pyridine;(2,2-dimethylpropane);imidazo[1,2-a]pyridine;isoquinoline;methane;2-methylidene-3H-1,3-benzoxazole;naphthalene;pyridine;bis(pyrido[2,3-b]pyrazine);pyrido[3,4-b]pyrazine;1H-pyrrole;3H-pyrrole;pyrrolidin-2-one;3H-pyrrolo[3,2-b]pyridine;2H-pyrrolo[2,3-c]pyridine;3H-pyrrolo[3,2-c]pyridine;quinoline;1,2-thiazole;thiophene

benzene;cyclohexa-2,4-dien-1-one;5H-cyclopenta[b]pyridine;bis(7H-cyclopenta[b]pyridine);5H-cyclopenta[c]pyridine;6H-cyclopenta[c]pyridine;7H-cyclopenta[c]pyridine;(2,2-dimethylpropane);imidazo[1,2-a]pyridine;isoquinoline;methane;2-methylidene-3H-1,3-benzoxazole;naphthalene;pyridine;bis(pyrido[2,3-b]pyrazine);pyrido[3,4-b]pyrazine;1H-pyrrole;3H-pyrrole;pyrrolidin-2-one;3H-pyrrolo[3,2-b]pyridine;2H-pyrrolo[2,3-c]pyridine;3H-pyrrolo[3,2-c]pyridine;quinoline;1,2-thiazole;thiophene (PubChem CID 157283079) has the molecular formula C310H478N32O3S2 and a molecular weight of 4765.59 g/mol. Its IUPAC name is benzene;cyclohexa-2,4-dien-1-one;5H-cyclopenta[b]pyridine;bis(7H-cyclopenta[b]pyridine);5H-cyclopenta[c]pyridine;6H-cyclopenta[c]pyridine;7H-cyclopenta[c]pyridine;(2,2-dimethylpropane);imidazo[1,2-a]pyridine;isoquinoline;methane;2-methylidene-3H-1,3-benzoxazole;naphthalene;pyridine;bis(pyrido[2,3-b]pyrazine);pyrido[3,4-b]pyrazine;1H-pyrrole;3H-pyrrole;pyrrolidin-2-one;3H-pyrrolo[3,2-b]pyridine;2H-pyrrolo[2,3-c]pyridine;3H-pyrrolo[3,2-c]pyridine;quinoline;1,2-thiazole;thiophene.

Molecular Properties

Compound Namebenzene;cyclohexa-2,4-dien-1-one;5H-cyclopenta[b]pyridine;bis(7H-cyclopenta[b]pyridine);5H-cyclopenta[c]pyridine;6H-cyclopenta[c]pyridine;7H-cyclopenta[c]pyridine;(2,2-dimethylpropane);imidazo[1,2-a]pyridine;isoquinoline;methane;2-methylidene-3H-1,3-benzoxazole;naphthalene;pyridine;bis(pyrido[2,3-b]pyrazine);pyrido[3,4-b]pyrazine;1H-pyrrole;3H-pyrrole;pyrrolidin-2-one;3H-pyrrolo[3,2-b]pyridine;2H-pyrrolo[2,3-c]pyridine;3H-pyrrolo[3,2-c]pyridine;quinoline;1,2-thiazole;thiophene
PubChem CID157283079
Molecular FormulaC310H478N32O3S2
Molecular Weight4765.59 g/mol
Exact Mass4761.77
IUPAC Namebenzene;cyclohexa-2,4-dien-1-one;5H-cyclopenta[b]pyridine;bis(7H-cyclopenta[b]pyridine);5H-cyclopenta[c]pyridine;6H-cyclopenta[c]pyridine;7H-cyclopenta[c]pyridine;(2,2-dimethylpropane);imidazo[1,2-a]pyridine;isoquinoline;methane;2-methylidene-3H-1,3-benzoxazole;naphthalene;pyridine;bis(pyrido[2,3-b]pyrazine);pyrido[3,4-b]pyrazine;1H-pyrrole;3H-pyrrole;pyrrolidin-2-one;3H-pyrrolo[3,2-b]pyridine;2H-pyrrolo[2,3-c]pyridine;3H-pyrrolo[3,2-c]pyridine;quinoline;1,2-thiazole;thiophene
SMILESC.C.C1=CN=CC1.C1=Cc2cccnc2C1.C1=Cc2cccnc2C1.C1=Cc2ccncc2C1.C1=Cc2cnccc2C1.C1=Cc2ncccc2C1.C1=Nc2cccnc2C1.C1=Nc2ccncc2C1.C1=c2ccncc2=CC1.C1=c2ccncc2=NC1.C=C1Nc2ccccc2O1.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.O=C1C=CC=CC1.O=C1CCCN1.c1cc2nccnc2cn1.c1cc[nH]c1.c1ccc2ccccc2c1.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2ncccc2c1.c1ccccc1.c1ccn2ccnc2c1.c1ccncc1.c1ccsc1.c1cnc2nccnc2c1.c1cnc2nccnc2c1.c1cnsc1
InChIInChI=1S/C10H8.3C9H7N.C8H7NO.6C8H7N.3C7H5N3.4C7H6N2.C6H6O.C6H6.C5H5N.26C5H12.C4H7NO.2C4H5N.C4H4S.C3H3NS.2CH4/c1-2-6-10-8-4-3-7-9(10)5-1;2*1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-6-9-7-4-2-3-5-8(7)10-6;3*1-3-7-4-2-6-9-8(7)5-1;3*1-2-7-4-5-9-6-8(7)3-1;1-2-8-5-7-6(1)9-3-4-10-7;2*1-2-6-7(9-3-1)10-5-4-8-6;1-4-9-7-2-3-8-5-6(1)7;1-3-8-5-7-6(1)2-4-9-7;1-2-6-7(8-4-1)3-5-9-6;1-2-5-9-6-4-8-7(9)3-1;7-6-4-2-1-3-5-6;2*1-2-4-6-5-3-1;26*1-5(2,3)4;6-4-2-1-3-5-4;4*1-2-4-5-3-1;;/h1-8H;3*1-7H;2-5,9H,1H2;1-2,4-6H,3H2;2*1-4,6H,5H2;2-6H,1H2;1,3-6H,2H2;1-2,4-6H,3H2;3*1-5H;2-5H,1H2;1-3,5H,4H2;1-2,4-5H,3H2;1-6H;1-4H,5H2;1-6H;1-5H;26*1-4H3;1-3H2,(H,5,6);1,3-4H,2H2;1-5H;1-4H;1-3H;2*1H4
InChIKeyAZXDYMIXUKFRMB-UHFFFAOYSA-N
XLogP89.64
TPSA446.43 Ų
H-Bond Donors3
H-Bond Acceptors35
Rotatable Bonds
Heavy Atoms347
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004765.59
LogP ≤ 589.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1035

Analyze benzene;cyclohexa-2,4-dien-1-one;5H-cyclopenta[b]pyridine;bis(7H-cyclopenta[b]pyridine);5H-cyclopenta[c]pyridine;6H-cyclopenta[c]pyridine;7H-cyclopenta[c]pyridine;(2,2-dimethylpropane);imidazo[1,2-a]pyridine;isoquinoline;methane;2-methylidene-3H-1,3-benzoxazole;naphthalene;pyridine;bis(pyrido[2,3-b]pyrazine);pyrido[3,4-b]pyrazine;1H-pyrrole;3H-pyrrole;pyrrolidin-2-one;3H-pyrrolo[3,2-b]pyridine;2H-pyrrolo[2,3-c]pyridine;3H-pyrrolo[3,2-c]pyridine;quinoline;1,2-thiazole;thiophene with MolForge

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Related Compounds

1-[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone;[4-(8-amino-1-quinolin-7-ylimidazo[1,5-a]pyrazin-3-yl)piperidin-1-yl]-thiophen-3-ylmethanone;3-[4-(1H-benzimidazol-2-yl)cyclohexyl]-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-8-amine
CID 159047989
4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]-N-(4-fluorophenyl)piperidine-1-carboxamide;4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]-N-(4-methoxyphenyl)piperidine-1-carboxamide;4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide;[4-(8-amino-1-quinolin-7-ylimidazo[1,5-a]pyrazin-3-yl)piperidin-1-yl]-thiophen-3-ylmethanone
CID 161934020
1-methylbenzimidazole;2-methyl-3H-1,2-benzothiazole;3-methyl-2H-1,3-benzoxazole;1-methyl-2,3-dihydroindole;2-methyl-1,3-dihydroisoindole;2-methyl-3,4-dihydro-1H-isoquinoline;3-methyl-2,4-dihydro-1H-phthalazine;6-methyl-5,7-dihydropyrrolo[3,4-b]pyridine;2-methyl-1,3-dihydropyrrolo[3,4-c]pyridine;1-methyl-3,4-dihydro-2H-quinazoline;3-methyl-2,4-dihydro-1H-quinazoline;4-methyl-2,3-dihydro-1H-quinoxaline;1-methylindole;1-methylpyrrolo[2,3-b]pyridine;1-methylpyrrolo[3,2-c]pyridine;1-methyl-2,3,6,7-tetrahydropurine
CID 157428149
benzene;1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;1,3-dioxane;1H-imidazole;1H-indole;methane;naphthalene;1,8-naphthyridine;2H-1,3-oxazine;1,3-oxazole;7H-purine;bis(pyridine);pyrimidine;bis(1H-pyrrole);quinoline;quinoxaline;1,3-thiazole;thiophene
CID 157430230
4,5-dimethyl-2-propan-2-yl-1,3-thiazole;methane;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1-benzofuran;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1-benzothiophene;2-propan-2-yl-1,3-benzoxazole;2-propan-2-ylimidazo[1,2-a]pyridine;2-propan-2-yl-1H-indole;1-propan-2-ylisoquinoline;3-propan-2-ylisoquinoline;4-propan-2-ylisoquinoline;2-propan-2-ylquinazoline;3-propan-2-ylquinoline;2-propan-2-ylquinoxaline;2-propan-2-yl-1,3-thiazole;2-propan-2-yl-[1,3]thiazolo[4,5-b]pyridine;2-propan-2-yl-[1,3]thiazolo[5,4-b]pyridine;2-propan-2-yl-[1,3]thiazolo[4,5-c]pyridine;2-propan-2-yl-[1,3]thiazolo[5,4-c]pyridine
CID 157448286
2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1-benzofuran;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1-benzothiophene;2-propan-2-yl-1,3-benzoxazole;2-propan-2-ylimidazo[1,2-a]pyridine;2-propan-2-yl-1H-indole;1-propan-2-ylisoquinoline;3-propan-2-ylisoquinoline;2-propan-2-ylquinazoline;3-propan-2-ylquinoline;2-propan-2-ylquinoxaline;2-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,2-thiazole;2-propan-2-yl-[1,3]thiazolo[4,5-b]pyridine;2-propan-2-yl-[1,3]thiazolo[5,4-b]pyridine;2-propan-2-yl-[1,3]thiazolo[4,5-c]pyridine;2-propan-2-yl-[1,3]thiazolo[5,4-c]pyridine
CID 157510393
1-benzyl-4-propan-2-ylbenzene;4-ethylquinazoline;1-methyl-2-propan-2-ylbenzimidazole;1-phenoxy-4-propan-2-ylbenzene;1-phenyl-4-propan-2-ylbenzene;bis(2-propan-2-yl-1H-benzimidazole);2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-1H-imidazo[4,5-b]pyridine;1-propan-2-ylisoquinoline;2-propan-2-ylnaphthalene;2-propan-2-ylpyridine;2-propan-2-ylquinoline;8-propan-2-ylquinoline;2-propan-2-ylquinoxaline;6-propan-2-yl-1,2,3,4-tetrahydronaphthalene;2-propan-2-yl-[1,3]thiazolo[5,4-b]pyridine
CID 157599202
3H-1,3-benzoxazol-2-one;5H-cyclopenta[b]pyridine;7H-cyclopenta[b]pyridine;5H-cyclopenta[c]pyridine;7H-cyclopenta[c]pyridine;1,4-dihydropyridine;(2,2-dimethylpropane);imidazo[1,2-a]pyridine;1H-imidazole;isoquinoline;1H-pyrazole;1H-pyrazolo[5,4-c]pyridine;pyridine;1H-pyridin-2-one;bis(pyrido[2,3-b]pyrazine);pyrido[3,4-b]pyrazine;pyrimidine;pyrrolidin-2-one;3H-pyrrolo[3,2-b]pyridine;7H-pyrrolo[3,4-b]pyridine;2H-pyrrolo[3,4-c]pyridine;3H-pyrrolo[3,2-c]pyridine;quinoline;1,2-thiazole;thiophene
CID 157796534
benzene;cyclohexa-2,4-dien-1-one;5H-cyclopenta[b]pyridine;bis(7H-cyclopenta[b]pyridine);5H-cyclopenta[c]pyridine;6H-cyclopenta[c]pyridine;7H-cyclopenta[c]pyridine;(2,2-dimethylpropane);imidazo[1,2-a]pyridine;isoquinoline;naphthalene;pyridine;bis(pyrido[2,3-b]pyrazine);pyrido[3,4-b]pyrazine;bis(1H-pyrrole);pyrrolidin-2-one;3H-pyrrolo[3,2-b]pyridine;2H-pyrrolo[2,3-c]pyridine;3H-pyrrolo[3,2-c]pyridine;quinoline;1,2-thiazole;thiophene
CID 158202898
methane;1-methyl-2-(2-methylpropyl)benzimidazole;2-(2-methylpropyl)-1H-benzimidazole;2-(2-methylpropyl)-1,3-benzothiazole;2-(2-methylpropyl)-1,3-benzoxazole;2-(2-methylpropyl)naphthalene;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-1H-imidazo[4,5-b]pyridine;1-propan-2-ylisoquinoline;2-propan-2-ylnaphthalene;4-propan-2-ylquinazoline;2-propan-2-ylquinoxaline
CID 158290037
benzene;1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;1H-imidazole;1H-indole;naphthalene;1,8-naphthyridine;1,3-oxazole;7H-purine;bis(pyridine);pyrimidine;bis(1H-pyrrole);quinoline;quinoxaline;1,3-thiazole;thiophene
CID 158561075
2-methyl-1,3-benzoxazole;2-methylimidazo[1,2-a]pyridine;3-methyl-1H-indole;2-methyl-3H-isoindol-1-one;1-thiophen-2-ylethanone
CID 158629479

Frequently Asked Questions

What is the IUPAC name of benzene;cyclohexa-2,4-dien-1-one;5H-cyclopenta[b]pyridine;bis(7H-cyclopenta[b]pyridine);5H-cyclopenta[c]pyridine;6H-cyclopenta[c]pyridine;7H-cyclopenta[c]pyridine;(2,2-dimethylpropane);imidazo[1,2-a]pyridine;isoquinoline;methane;2-methylidene-3H-1,3-benzoxazole;naphthalene;pyridine;bis(pyrido[2,3-b]pyrazine);pyrido[3,4-b]pyrazine;1H-pyrrole;3H-pyrrole;pyrrolidin-2-one;3H-pyrrolo[3,2-b]pyridine;2H-pyrrolo[2,3-c]pyridine;3H-pyrrolo[3,2-c]pyridine;quinoline;1,2-thiazole;thiophene?
The IUPAC name of benzene;cyclohexa-2,4-dien-1-one;5H-cyclopenta[b]pyridine;bis(7H-cyclopenta[b]pyridine);5H-cyclopenta[c]pyridine;6H-cyclopenta[c]pyridine;7H-cyclopenta[c]pyridine;(2,2-dimethylpropane);imidazo[1,2-a]pyridine;isoquinoline;methane;2-methylidene-3H-1,3-benzoxazole;naphthalene;pyridine;bis(pyrido[2,3-b]pyrazine);pyrido[3,4-b]pyrazine;1H-pyrrole;3H-pyrrole;pyrrolidin-2-one;3H-pyrrolo[3,2-b]pyridine;2H-pyrrolo[2,3-c]pyridine;3H-pyrrolo[3,2-c]pyridine;quinoline;1,2-thiazole;thiophene (CID 157283079) is benzene;cyclohexa-2,4-dien-1-one;5H-cyclopenta[b]pyridine;bis(7H-cyclopenta[b]pyridine);5H-cyclopenta[c]pyridine;6H-cyclopenta[c]pyridine;7H-cyclopenta[c]pyridine;(2,2-dimethylpropane);imidazo[1,2-a]pyridine;isoquinoline;methane;2-methylidene-3H-1,3-benzoxazole;naphthalene;pyridine;bis(pyrido[2,3-b]pyrazine);pyrido[3,4-b]pyrazine;1H-pyrrole;3H-pyrrole;pyrrolidin-2-one;3H-pyrrolo[3,2-b]pyridine;2H-pyrrolo[2,3-c]pyridine;3H-pyrrolo[3,2-c]pyridine;quinoline;1,2-thiazole;thiophene.
What is the SMILES notation for benzene;cyclohexa-2,4-dien-1-one;5H-cyclopenta[b]pyridine;bis(7H-cyclopenta[b]pyridine);5H-cyclopenta[c]pyridine;6H-cyclopenta[c]pyridine;7H-cyclopenta[c]pyridine;(2,2-dimethylpropane);imidazo[1,2-a]pyridine;isoquinoline;methane;2-methylidene-3H-1,3-benzoxazole;naphthalene;pyridine;bis(pyrido[2,3-b]pyrazine);pyrido[3,4-b]pyrazine;1H-pyrrole;3H-pyrrole;pyrrolidin-2-one;3H-pyrrolo[3,2-b]pyridine;2H-pyrrolo[2,3-c]pyridine;3H-pyrrolo[3,2-c]pyridine;quinoline;1,2-thiazole;thiophene?
The canonical SMILES for benzene;cyclohexa-2,4-dien-1-one;5H-cyclopenta[b]pyridine;bis(7H-cyclopenta[b]pyridine);5H-cyclopenta[c]pyridine;6H-cyclopenta[c]pyridine;7H-cyclopenta[c]pyridine;(2,2-dimethylpropane);imidazo[1,2-a]pyridine;isoquinoline;methane;2-methylidene-3H-1,3-benzoxazole;naphthalene;pyridine;bis(pyrido[2,3-b]pyrazine);pyrido[3,4-b]pyrazine;1H-pyrrole;3H-pyrrole;pyrrolidin-2-one;3H-pyrrolo[3,2-b]pyridine;2H-pyrrolo[2,3-c]pyridine;3H-pyrrolo[3,2-c]pyridine;quinoline;1,2-thiazole;thiophene is C.C.C1=CN=CC1.C1=Cc2cccnc2C1.C1=Cc2cccnc2C1.C1=Cc2ccncc2C1.C1=Cc2cnccc2C1.C1=Cc2ncccc2C1.C1=Nc2cccnc2C1.C1=Nc2ccncc2C1.C1=c2ccncc2=CC1.C1=c2ccncc2=NC1.C=C1Nc2ccccc2O1.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.O=C1C=CC=CC1.O=C1CCCN1.c1cc2nccnc2cn1.c1cc[nH]c1.c1ccc2ccccc2c1.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2ncccc2c1.c1ccccc1.c1ccn2ccnc2c1.c1ccncc1.c1ccsc1.c1cnc2nccnc2c1.c1cnc2nccnc2c1.c1cnsc1.
What is the InChIKey of benzene;cyclohexa-2,4-dien-1-one;5H-cyclopenta[b]pyridine;bis(7H-cyclopenta[b]pyridine);5H-cyclopenta[c]pyridine;6H-cyclopenta[c]pyridine;7H-cyclopenta[c]pyridine;(2,2-dimethylpropane);imidazo[1,2-a]pyridine;isoquinoline;methane;2-methylidene-3H-1,3-benzoxazole;naphthalene;pyridine;bis(pyrido[2,3-b]pyrazine);pyrido[3,4-b]pyrazine;1H-pyrrole;3H-pyrrole;pyrrolidin-2-one;3H-pyrrolo[3,2-b]pyridine;2H-pyrrolo[2,3-c]pyridine;3H-pyrrolo[3,2-c]pyridine;quinoline;1,2-thiazole;thiophene?
The InChIKey is AZXDYMIXUKFRMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8.3C9H7N.C8H7NO.6C8H7N.3C7H5N3.4C7H6N2.C6H6O.C6H6.C5H5N.26C5H12.C4H7NO.2C4H5N.C4H4S.C3H3NS.2CH4/c1-2-6-10-8-4-3-7-9(10)5-1;2*1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-6-9-7-4-2-3-5-8(7)10-6;3*1-3-7-4-2-6-9-8(7)5-1;3*1-2-7-4-5-9-6-8(7)3-1;1-2-8-5-7-6(1)9-3-4-10-7;2*1-2-6-7(9-3-1)10-5-4-8-6;1-4-9-7-2-3-8-5-6(1)7;1-3-8-5-7-6(1)2-4-9-7;1-2-6-7(8-4-1)3-5-9-6;1-2-5-9-6-4-8-7(9)3-1;7-6-4-2-1-3-5-6;2*1-2-4-6-5-3-1;26*1-5(2,3)4;6-4-2-1-3-5-4;4*1-2-4-5-3-1;;/h1-8H;3*1-7H;2-5,9H,1H2;1-2,4-6H,3H2;2*1-4,6H,5H2;2-6H,1H2;1,3-6H,2H2;1-2,4-6H,3H2;3*1-5H;2-5H,1H2;1-3,5H,4H2;1-2,4-5H,3H2;1-6H;1-4H,5H2;1-6H;1-5H;26*1-4H3;1-3H2,(H,5,6);1,3-4H,2H2;1-5H;1-4H;1-3H;2*1H4.
What are the key properties of benzene;cyclohexa-2,4-dien-1-one;5H-cyclopenta[b]pyridine;bis(7H-cyclopenta[b]pyridine);5H-cyclopenta[c]pyridine;6H-cyclopenta[c]pyridine;7H-cyclopenta[c]pyridine;(2,2-dimethylpropane);imidazo[1,2-a]pyridine;isoquinoline;methane;2-methylidene-3H-1,3-benzoxazole;naphthalene;pyridine;bis(pyrido[2,3-b]pyrazine);pyrido[3,4-b]pyrazine;1H-pyrrole;3H-pyrrole;pyrrolidin-2-one;3H-pyrrolo[3,2-b]pyridine;2H-pyrrolo[2,3-c]pyridine;3H-pyrrolo[3,2-c]pyridine;quinoline;1,2-thiazole;thiophene?
benzene;cyclohexa-2,4-dien-1-one;5H-cyclopenta[b]pyridine;bis(7H-cyclopenta[b]pyridine);5H-cyclopenta[c]pyridine;6H-cyclopenta[c]pyridine;7H-cyclopenta[c]pyridine;(2,2-dimethylpropane);imidazo[1,2-a]pyridine;isoquinoline;methane;2-methylidene-3H-1,3-benzoxazole;naphthalene;pyridine;bis(pyrido[2,3-b]pyrazine);pyrido[3,4-b]pyrazine;1H-pyrrole;3H-pyrrole;pyrrolidin-2-one;3H-pyrrolo[3,2-b]pyridine;2H-pyrrolo[2,3-c]pyridine;3H-pyrrolo[3,2-c]pyridine;quinoline;1,2-thiazole;thiophene has a molecular weight of 4765.59 g/mol, XLogP of 89.64, 0 rotatable bonds, 3 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;cyclohexa-2,4-dien-1-one;5H-cyclopenta[b]pyridine;bis(7H-cyclopenta[b]pyridine);5H-cyclopenta[c]pyridine;6H-cyclopenta[c]pyridine;7H-cyclopenta[c]pyridine;(2,2-dimethylpropane);imidazo[1,2-a]pyridine;isoquinoline;methane;2-methylidene-3H-1,3-benzoxazole;naphthalene;pyridine;bis(pyrido[2,3-b]pyrazine);pyrido[3,4-b]pyrazine;1H-pyrrole;3H-pyrrole;pyrrolidin-2-one;3H-pyrrolo[3,2-b]pyridine;2H-pyrrolo[2,3-c]pyridine;3H-pyrrolo[3,2-c]pyridine;quinoline;1,2-thiazole;thiophene is sourced from PubChem (CID 157283079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).