benzene;benzo[e][1]benzofuran;benzo[f][1]benzofuran;1-benzofuran;2-benzofuran;benzo[g][1]benzofuran;1-benzothiophene;2-benzothiophene;cyclopenta-1,3-diene;dibenzofuran;9,9-dimethyl-8aH-acridine;9,9-dimethyl-4a,9a-dihydroxanthene;9,9-dimethylfluorene;1,1-dimethylindene;2,2-dimethylindene;furan;isoquinoline;9-methylcarbazole;1-methylindole;2-methylisoindole;naphthalene;1,5-naphthyridine;1,6-naphthyridine;1,8-naphthyridine;phenanthrene;phenanthridine;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;quinazoline;quinoline;quinoxaline;thiophene

C317H272N26O8S3 — CID 158300910

IUPACbenzene;benzo[e][1]benzofuran;benzo[f][1]benzofuran;1-benzofuran;2-benzofuran;benzo[g][1]benzofuran;1-benzothiophene;2-benzothiophene;cyclopenta-1,3-diene;dibenzofuran;9,9-dimethyl-8aH-acridine;9,9-dimethyl-4a,9a-dihydroxanthene;9,9-dimethylfluorene;1,1-dimethylindene;2,2-dimethylindene;furan;isoquinoline;9-methylcarbazole;1-methylindole;2-methylisoindole;naphthalene;1,5-naphthyridine;1,6-naphthyridine;1,8-naphthyridine;phenanthrene;phenanthridine;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;quinazoline;quinoline;quinoxaline;thiophene
SMILESC1=CCC=C1.C1=CCN=C1.C1=CN=CC1.CC1(C)C=Cc2ccccc21.CC1(C)C=c2ccccc2=C1.CC1(C)c2ccccc2-c2ccccc21.CC1(C)c2ccccc2N=C2C=CC=CC21.CC1(C)c2ccccc2OC2C=CC=CC21.Cn1c2ccccc2c2ccccc21.Cn1cc2ccccc2c1.Cn1ccc2ccccc21.c1ccc2c(c1)ccc1ccccc12.c1ccc2c(c1)ccc1ccoc12.c1ccc2c(c1)ccc1occc12.c1ccc2c(c1)cnc1ccccc12.c1ccc2c(c1)oc1ccccc12.c1ccc2cc3occc3cc2c1.c1ccc2ccccc2c1.c1ccc2cnccc2c1.c1ccc2cocc2c1.c1ccc2cscc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2ncncc2c1.c1ccc2occc2c1.c1ccc2sccc2c1.c1ccccc1.c1ccncc1.c1ccnnc1.c1ccoc1.c1ccsc1.c1cnc2cccnc2c1.c1cnc2ccncc2c1.c1cnc2ncccc2c1.c1cnccn1.c1cncnc1
InChIInChI=1S/C15H15N.C15H16O.C15H14.C14H10.C13H11N.C13H9N.4C12H8O.2C11H12.C10H8.2C9H9N.2C9H7N.5C8H6N2.2C8H6O.2C8H6S.C6H6.C5H5N.C5H6.3C4H4N2.2C4H5N.C4H4O.C4H4S/c2*1-15(2)11-7-3-5-9-13(11)16-14-10-6-4-8-12(14)15;1-15(2)13-9-5-3-7-11(13)12-8-4-6-10-14(12)15;1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13;1-14-12-8-4-2-6-10(12)11-7-3-5-9-13(11)14;1-2-6-11-10(5-1)9-14-13-8-4-3-7-12(11)13;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-2-4-10-8-12-11(5-6-13-12)7-9(10)3-1;1-2-4-11-9(3-1)5-6-10-7-8-13-12(10)11;1-2-4-10-9(3-1)5-6-12-11(10)7-8-13-12;1-11(2)7-9-5-3-4-6-10(9)8-11;1-11(2)8-7-9-5-3-4-6-10(9)11;1-2-6-10-8-4-3-7-9(10)5-1;1-10-6-8-4-2-3-5-9(8)7-10;1-10-7-6-8-4-2-3-5-9(8)10;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-3-7-8(9-5-1)4-2-6-10-7;1-3-7-4-2-6-10-8(7)9-5-1;1-2-7-6-9-5-3-8(7)10-4-1;1-2-4-8-7(3-1)5-9-6-10-8;1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-8-6-9-5-7(8)3-1;1-2-4-8-7(3-1)5-6-9-8;1-2-4-8-6-9-5-7(8)3-1;1-2-4-8-7(3-1)5-6-9-8;2*1-2-4-6-5-3-1;1-2-4-5-3-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;4*1-2-4-5-3-1/h3-11H,1-2H3;3-11,13H,1-2H3;3-10H,1-2H3;1-10H;2-9H,1H3;1-9H;4*1-8H;2*3-8H,1-2H3;1-8H;2*2-7H,1H3;2*1-7H;5*1-6H;4*1-6H;1-6H;1-5H;1-4H,5H2;3*1-4H;1,3-4H,2H2;1-3H,4H2;2*1-4H
InChIKeyGMMGTBVCAMSAAF-UHFFFAOYSA-N
MW4670.04 g/mol
LogP81.40
Rot. Bonds

About benzene;benzo[e][1]benzofuran;benzo[f][1]benzofuran;1-benzofuran;2-benzofuran;benzo[g][1]benzofuran;1-benzothiophene;2-benzothiophene;cyclopenta-1,3-diene;dibenzofuran;9,9-dimethyl-8aH-acridine;9,9-dimethyl-4a,9a-dihydroxanthene;9,9-dimethylfluorene;1,1-dimethylindene;2,2-dimethylindene;furan;isoquinoline;9-methylcarbazole;1-methylindole;2-methylisoindole;naphthalene;1,5-naphthyridine;1,6-naphthyridine;1,8-naphthyridine;phenanthrene;phenanthridine;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;quinazoline;quinoline;quinoxaline;thiophene

benzene;benzo[e][1]benzofuran;benzo[f][1]benzofuran;1-benzofuran;2-benzofuran;benzo[g][1]benzofuran;1-benzothiophene;2-benzothiophene;cyclopenta-1,3-diene;dibenzofuran;9,9-dimethyl-8aH-acridine;9,9-dimethyl-4a,9a-dihydroxanthene;9,9-dimethylfluorene;1,1-dimethylindene;2,2-dimethylindene;furan;isoquinoline;9-methylcarbazole;1-methylindole;2-methylisoindole;naphthalene;1,5-naphthyridine;1,6-naphthyridine;1,8-naphthyridine;phenanthrene;phenanthridine;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;quinazoline;quinoline;quinoxaline;thiophene (PubChem CID 158300910) has the molecular formula C317H272N26O8S3 and a molecular weight of 4670.04 g/mol. Its IUPAC name is benzene;benzo[e][1]benzofuran;benzo[f][1]benzofuran;1-benzofuran;2-benzofuran;benzo[g][1]benzofuran;1-benzothiophene;2-benzothiophene;cyclopenta-1,3-diene;dibenzofuran;9,9-dimethyl-8aH-acridine;9,9-dimethyl-4a,9a-dihydroxanthene;9,9-dimethylfluorene;1,1-dimethylindene;2,2-dimethylindene;furan;isoquinoline;9-methylcarbazole;1-methylindole;2-methylisoindole;naphthalene;1,5-naphthyridine;1,6-naphthyridine;1,8-naphthyridine;phenanthrene;phenanthridine;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;quinazoline;quinoline;quinoxaline;thiophene.

Molecular Properties

Compound Namebenzene;benzo[e][1]benzofuran;benzo[f][1]benzofuran;1-benzofuran;2-benzofuran;benzo[g][1]benzofuran;1-benzothiophene;2-benzothiophene;cyclopenta-1,3-diene;dibenzofuran;9,9-dimethyl-8aH-acridine;9,9-dimethyl-4a,9a-dihydroxanthene;9,9-dimethylfluorene;1,1-dimethylindene;2,2-dimethylindene;furan;isoquinoline;9-methylcarbazole;1-methylindole;2-methylisoindole;naphthalene;1,5-naphthyridine;1,6-naphthyridine;1,8-naphthyridine;phenanthrene;phenanthridine;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;quinazoline;quinoline;quinoxaline;thiophene
PubChem CID158300910
Molecular FormulaC317H272N26O8S3
Molecular Weight4670.04 g/mol
Exact Mass4666.08
IUPAC Namebenzene;benzo[e][1]benzofuran;benzo[f][1]benzofuran;1-benzofuran;2-benzofuran;benzo[g][1]benzofuran;1-benzothiophene;2-benzothiophene;cyclopenta-1,3-diene;dibenzofuran;9,9-dimethyl-8aH-acridine;9,9-dimethyl-4a,9a-dihydroxanthene;9,9-dimethylfluorene;1,1-dimethylindene;2,2-dimethylindene;furan;isoquinoline;9-methylcarbazole;1-methylindole;2-methylisoindole;naphthalene;1,5-naphthyridine;1,6-naphthyridine;1,8-naphthyridine;phenanthrene;phenanthridine;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;quinazoline;quinoline;quinoxaline;thiophene
SMILESC1=CCC=C1.C1=CCN=C1.C1=CN=CC1.CC1(C)C=Cc2ccccc21.CC1(C)C=c2ccccc2=C1.CC1(C)c2ccccc2-c2ccccc21.CC1(C)c2ccccc2N=C2C=CC=CC21.CC1(C)c2ccccc2OC2C=CC=CC21.Cn1c2ccccc2c2ccccc21.Cn1cc2ccccc2c1.Cn1ccc2ccccc21.c1ccc2c(c1)ccc1ccccc12.c1ccc2c(c1)ccc1ccoc12.c1ccc2c(c1)ccc1occc12.c1ccc2c(c1)cnc1ccccc12.c1ccc2c(c1)oc1ccccc12.c1ccc2cc3occc3cc2c1.c1ccc2ccccc2c1.c1ccc2cnccc2c1.c1ccc2cocc2c1.c1ccc2cscc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2ncncc2c1.c1ccc2occc2c1.c1ccc2sccc2c1.c1ccccc1.c1ccncc1.c1ccnnc1.c1ccoc1.c1ccsc1.c1cnc2cccnc2c1.c1cnc2ccncc2c1.c1cnc2ncccc2c1.c1cnccn1.c1cncnc1
InChIInChI=1S/C15H15N.C15H16O.C15H14.C14H10.C13H11N.C13H9N.4C12H8O.2C11H12.C10H8.2C9H9N.2C9H7N.5C8H6N2.2C8H6O.2C8H6S.C6H6.C5H5N.C5H6.3C4H4N2.2C4H5N.C4H4O.C4H4S/c2*1-15(2)11-7-3-5-9-13(11)16-14-10-6-4-8-12(14)15;1-15(2)13-9-5-3-7-11(13)12-8-4-6-10-14(12)15;1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13;1-14-12-8-4-2-6-10(12)11-7-3-5-9-13(11)14;1-2-6-11-10(5-1)9-14-13-8-4-3-7-12(11)13;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-2-4-10-8-12-11(5-6-13-12)7-9(10)3-1;1-2-4-11-9(3-1)5-6-10-7-8-13-12(10)11;1-2-4-10-9(3-1)5-6-12-11(10)7-8-13-12;1-11(2)7-9-5-3-4-6-10(9)8-11;1-11(2)8-7-9-5-3-4-6-10(9)11;1-2-6-10-8-4-3-7-9(10)5-1;1-10-6-8-4-2-3-5-9(8)7-10;1-10-7-6-8-4-2-3-5-9(8)10;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-3-7-8(9-5-1)4-2-6-10-7;1-3-7-4-2-6-10-8(7)9-5-1;1-2-7-6-9-5-3-8(7)10-4-1;1-2-4-8-7(3-1)5-9-6-10-8;1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-8-6-9-5-7(8)3-1;1-2-4-8-7(3-1)5-6-9-8;1-2-4-8-6-9-5-7(8)3-1;1-2-4-8-7(3-1)5-6-9-8;2*1-2-4-6-5-3-1;1-2-4-5-3-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;4*1-2-4-5-3-1/h3-11H,1-2H3;3-11,13H,1-2H3;3-10H,1-2H3;1-10H;2-9H,1H3;1-9H;4*1-8H;2*3-8H,1-2H3;1-8H;2*2-7H,1H3;2*1-7H;5*1-6H;4*1-6H;1-6H;1-5H;1-4H,5H2;3*1-4H;1,3-4H,2H2;1-3H,4H2;2*1-4H
InChIKeyGMMGTBVCAMSAAF-UHFFFAOYSA-N
XLogP81.40
TPSA410.88 Ų
H-Bond Donors
H-Bond Acceptors37
Rotatable Bonds
Heavy Atoms354
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004670.04
LogP ≤ 581.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1037

Analyze benzene;benzo[e][1]benzofuran;benzo[f][1]benzofuran;1-benzofuran;2-benzofuran;benzo[g][1]benzofuran;1-benzothiophene;2-benzothiophene;cyclopenta-1,3-diene;dibenzofuran;9,9-dimethyl-8aH-acridine;9,9-dimethyl-4a,9a-dihydroxanthene;9,9-dimethylfluorene;1,1-dimethylindene;2,2-dimethylindene;furan;isoquinoline;9-methylcarbazole;1-methylindole;2-methylisoindole;naphthalene;1,5-naphthyridine;1,6-naphthyridine;1,8-naphthyridine;phenanthrene;phenanthridine;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;quinazoline;quinoline;quinoxaline;thiophene with MolForge

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Related Compounds

CID 157652393
CID 157652393
12-Dibenzothiophen-4-yl-23-thia-10-azahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaene;20-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-18-methyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;17-methyl-20-(9-phenylcarbazol-3-yl)-10-thia-15,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;15-methyl-20-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-10-thia-18-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 161901264
1-Tert-butyl-4-propan-2-ylbenzene;1,2-dimethyl-4-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylbenzene;1,2-diphenyl-4-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-isocyano-4-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;9-phenyl-3-propan-2-ylcarbazole;2-propan-2-ylanthracene;2-propan-2-ylfuran;2-propan-2-ylpyrazine;3-propan-2-ylpyridazine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylpyrimidine;2-propan-2-ylquinoline;8-propan-2-ylquinoline;2-propan-2-ylthiophene;2-propan-2-yl-1,3,5-triazine;1-propan-2-yl-4-(trifluoromethyl)benzene;1,2,4,5-tetramethyl-3-propan-2-ylbenzene;1,2,3-trimethyl-5-propan-2-ylbenzene;trimethyl-(4-propan-2-ylphenyl)silane
CID 162115337
2-(5-tert-butyl-2-methylbenzimidazol-1-yl)-N,N-dimethylethanamine;N,N-dimethyl-2-(6-propan-2-yl-1-benzofuran-3-yl)ethanamine;N,N-dimethyl-2-(6-propan-2-yl-1-benzothiophen-3-yl)ethanamine;N,N-dimethyl-1-(7-propan-2-yl-1,3-dihydro-2-benzothiophen-4-yl)piperidin-4-amine;N,N-dimethyl-1-(4-propan-2-yl-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-7-yl)piperidin-4-amine;N,N-dimethyl-2-(5-propan-2-ylimidazo[4,5-b]pyridin-1-yl)ethanamine;N,N-dimethyl-2-(5-propan-2-ylindol-1-yl)ethanamine;N,N-dimethyl-2-(5-propan-2-ylpyrrolo[3,2-b]pyridin-1-yl)ethanamine;N,N-dimethyl-2-[5-propan-2-yl-2-(trifluoromethyl)benzimidazol-1-yl]ethanamine
CID 167592122
14-[3-(3-Dibenzofuran-2-ylcarbazol-9-yl)phenyl]-10-thia-2,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,7(11),8,13,15-heptaene;iridium;4-[4-(2-methoxy-5-methyl-3-phenylphenyl)phenyl]-1-phenylpyrazole
CID 59359476
2-[7-[4-[4-Dibenzofuran-4-yl-6-(9-isoquinolin-3-yldibenzothiophen-1-yl)-1,3,5-triazin-2-yl]phenyl]-9-[4-(3-phenylphenyl)-6-[4-[3-[4-phenyl-6-[9-[3-(1-phenylbenzimidazol-2-yl)phenyl]dibenzothiophen-1-yl]pyrimidin-2-yl]phenyl]phenyl]-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-4-phenylquinazoline
CID 154939357
3-dibenzofuran-4-yl-9-(4,6-diphenylpyrimidin-2-yl)carbazole;2-(3-dibenzothiophen-4-yl-9H-fluoren-9-yl)-4-(4-dibenzothiophen-4-ylphenyl)pyrimidine;3-(9-phenylcarbazol-3-yl)-9-[4-[3-(4-phenylphenyl)phenyl]pyrimidin-2-yl]carbazole
CID 157051548
2,6-dimethyl-1H-benzimidazole;2,6-dimethyl-1-benzofuran;2,6-dimethyl-1-benzothiophene;4,6-dimethylpteridine;bis(2,6-dimethylpyridine);2,5-dimethylthiophene;methane;1,2,6-trimethylbenzimidazole;1,2,6-trimethylindole;bis(1,3-xylene)
CID 157052667
2-[6-[3,5-Bis(3-dibenzothiophen-4-ylphenyl)phenyl]-2-phenylpyrimidin-4-yl]-1,10-phenanthroline;2-[3-[6-[3,5-bis(3-dibenzothiophen-4-ylphenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline;4-dibenzofuran-2-yl-7-dibenzofuran-4-yl-2,9-diphenylpyrido[3,2-h]quinazoline;2-dibenzofuran-2-yl-4,7,9-triphenylpyrido[3,2-h]quinazoline;4-dibenzofuran-2-yl-2,7,9-triphenylpyrido[3,2-h]quinazoline
CID 157056801
benzene;bis(1-benzofuran);1-benzothiophene;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);naphthalene;quinoline;bis(thieno[2,3-b]pyridine)
CID 157070988
1,3-Ditert-butylbenzene;2,5-ditert-butyl-1-benzofuran;2,6-ditert-butyl-1-benzofuran;1,4-ditert-butyl-2,5-dimethylbenzene;3,6-ditert-butyl-2,4-dimethylpyridine;2,5-ditert-butyl-1-methylimidazole;2,4-ditert-butyl-1-methylindole;2,6-ditert-butyl-1-methylindole;3,5-ditert-butyl-1-methylpyrazole;3,6-ditert-butyl-4-methylpyridazine;2,5-ditert-butyl-1-methylpyrrole;2,5-ditert-butylpyrazine;2,4-ditert-butylpyridine;2,6-ditert-butylpyridine;3,5-ditert-butylpyridine;2,5-ditert-butyl-1,3-thiazole;2,5-ditert-butylthiophene;2,5-ditert-butyl-1,3,7-trimethylindole
CID 157077113
10-[4-(4-Dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-5-phenyl-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,16,18,20-decaene;10-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-5-phenyl-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,16,18,20-decaene;10-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-5-phenyl-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,16,18,20-decaene
CID 157082431

Frequently Asked Questions

What is the IUPAC name of benzene;benzo[e][1]benzofuran;benzo[f][1]benzofuran;1-benzofuran;2-benzofuran;benzo[g][1]benzofuran;1-benzothiophene;2-benzothiophene;cyclopenta-1,3-diene;dibenzofuran;9,9-dimethyl-8aH-acridine;9,9-dimethyl-4a,9a-dihydroxanthene;9,9-dimethylfluorene;1,1-dimethylindene;2,2-dimethylindene;furan;isoquinoline;9-methylcarbazole;1-methylindole;2-methylisoindole;naphthalene;1,5-naphthyridine;1,6-naphthyridine;1,8-naphthyridine;phenanthrene;phenanthridine;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;quinazoline;quinoline;quinoxaline;thiophene?
The IUPAC name of benzene;benzo[e][1]benzofuran;benzo[f][1]benzofuran;1-benzofuran;2-benzofuran;benzo[g][1]benzofuran;1-benzothiophene;2-benzothiophene;cyclopenta-1,3-diene;dibenzofuran;9,9-dimethyl-8aH-acridine;9,9-dimethyl-4a,9a-dihydroxanthene;9,9-dimethylfluorene;1,1-dimethylindene;2,2-dimethylindene;furan;isoquinoline;9-methylcarbazole;1-methylindole;2-methylisoindole;naphthalene;1,5-naphthyridine;1,6-naphthyridine;1,8-naphthyridine;phenanthrene;phenanthridine;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;quinazoline;quinoline;quinoxaline;thiophene (CID 158300910) is benzene;benzo[e][1]benzofuran;benzo[f][1]benzofuran;1-benzofuran;2-benzofuran;benzo[g][1]benzofuran;1-benzothiophene;2-benzothiophene;cyclopenta-1,3-diene;dibenzofuran;9,9-dimethyl-8aH-acridine;9,9-dimethyl-4a,9a-dihydroxanthene;9,9-dimethylfluorene;1,1-dimethylindene;2,2-dimethylindene;furan;isoquinoline;9-methylcarbazole;1-methylindole;2-methylisoindole;naphthalene;1,5-naphthyridine;1,6-naphthyridine;1,8-naphthyridine;phenanthrene;phenanthridine;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;quinazoline;quinoline;quinoxaline;thiophene.
What is the SMILES notation for benzene;benzo[e][1]benzofuran;benzo[f][1]benzofuran;1-benzofuran;2-benzofuran;benzo[g][1]benzofuran;1-benzothiophene;2-benzothiophene;cyclopenta-1,3-diene;dibenzofuran;9,9-dimethyl-8aH-acridine;9,9-dimethyl-4a,9a-dihydroxanthene;9,9-dimethylfluorene;1,1-dimethylindene;2,2-dimethylindene;furan;isoquinoline;9-methylcarbazole;1-methylindole;2-methylisoindole;naphthalene;1,5-naphthyridine;1,6-naphthyridine;1,8-naphthyridine;phenanthrene;phenanthridine;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;quinazoline;quinoline;quinoxaline;thiophene?
The canonical SMILES for benzene;benzo[e][1]benzofuran;benzo[f][1]benzofuran;1-benzofuran;2-benzofuran;benzo[g][1]benzofuran;1-benzothiophene;2-benzothiophene;cyclopenta-1,3-diene;dibenzofuran;9,9-dimethyl-8aH-acridine;9,9-dimethyl-4a,9a-dihydroxanthene;9,9-dimethylfluorene;1,1-dimethylindene;2,2-dimethylindene;furan;isoquinoline;9-methylcarbazole;1-methylindole;2-methylisoindole;naphthalene;1,5-naphthyridine;1,6-naphthyridine;1,8-naphthyridine;phenanthrene;phenanthridine;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;quinazoline;quinoline;quinoxaline;thiophene is C1=CCC=C1.C1=CCN=C1.C1=CN=CC1.CC1(C)C=Cc2ccccc21.CC1(C)C=c2ccccc2=C1.CC1(C)c2ccccc2-c2ccccc21.CC1(C)c2ccccc2N=C2C=CC=CC21.CC1(C)c2ccccc2OC2C=CC=CC21.Cn1c2ccccc2c2ccccc21.Cn1cc2ccccc2c1.Cn1ccc2ccccc21.c1ccc2c(c1)ccc1ccccc12.c1ccc2c(c1)ccc1ccoc12.c1ccc2c(c1)ccc1occc12.c1ccc2c(c1)cnc1ccccc12.c1ccc2c(c1)oc1ccccc12.c1ccc2cc3occc3cc2c1.c1ccc2ccccc2c1.c1ccc2cnccc2c1.c1ccc2cocc2c1.c1ccc2cscc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2ncncc2c1.c1ccc2occc2c1.c1ccc2sccc2c1.c1ccccc1.c1ccncc1.c1ccnnc1.c1ccoc1.c1ccsc1.c1cnc2cccnc2c1.c1cnc2ccncc2c1.c1cnc2ncccc2c1.c1cnccn1.c1cncnc1.
What is the InChIKey of benzene;benzo[e][1]benzofuran;benzo[f][1]benzofuran;1-benzofuran;2-benzofuran;benzo[g][1]benzofuran;1-benzothiophene;2-benzothiophene;cyclopenta-1,3-diene;dibenzofuran;9,9-dimethyl-8aH-acridine;9,9-dimethyl-4a,9a-dihydroxanthene;9,9-dimethylfluorene;1,1-dimethylindene;2,2-dimethylindene;furan;isoquinoline;9-methylcarbazole;1-methylindole;2-methylisoindole;naphthalene;1,5-naphthyridine;1,6-naphthyridine;1,8-naphthyridine;phenanthrene;phenanthridine;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;quinazoline;quinoline;quinoxaline;thiophene?
The InChIKey is GMMGTBVCAMSAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N.C15H16O.C15H14.C14H10.C13H11N.C13H9N.4C12H8O.2C11H12.C10H8.2C9H9N.2C9H7N.5C8H6N2.2C8H6O.2C8H6S.C6H6.C5H5N.C5H6.3C4H4N2.2C4H5N.C4H4O.C4H4S/c2*1-15(2)11-7-3-5-9-13(11)16-14-10-6-4-8-12(14)15;1-15(2)13-9-5-3-7-11(13)12-8-4-6-10-14(12)15;1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13;1-14-12-8-4-2-6-10(12)11-7-3-5-9-13(11)14;1-2-6-11-10(5-1)9-14-13-8-4-3-7-12(11)13;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-2-4-10-8-12-11(5-6-13-12)7-9(10)3-1;1-2-4-11-9(3-1)5-6-10-7-8-13-12(10)11;1-2-4-10-9(3-1)5-6-12-11(10)7-8-13-12;1-11(2)7-9-5-3-4-6-10(9)8-11;1-11(2)8-7-9-5-3-4-6-10(9)11;1-2-6-10-8-4-3-7-9(10)5-1;1-10-6-8-4-2-3-5-9(8)7-10;1-10-7-6-8-4-2-3-5-9(8)10;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-3-7-8(9-5-1)4-2-6-10-7;1-3-7-4-2-6-10-8(7)9-5-1;1-2-7-6-9-5-3-8(7)10-4-1;1-2-4-8-7(3-1)5-9-6-10-8;1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-8-6-9-5-7(8)3-1;1-2-4-8-7(3-1)5-6-9-8;1-2-4-8-6-9-5-7(8)3-1;1-2-4-8-7(3-1)5-6-9-8;2*1-2-4-6-5-3-1;1-2-4-5-3-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;4*1-2-4-5-3-1/h3-11H,1-2H3;3-11,13H,1-2H3;3-10H,1-2H3;1-10H;2-9H,1H3;1-9H;4*1-8H;2*3-8H,1-2H3;1-8H;2*2-7H,1H3;2*1-7H;5*1-6H;4*1-6H;1-6H;1-5H;1-4H,5H2;3*1-4H;1,3-4H,2H2;1-3H,4H2;2*1-4H.
What are the key properties of benzene;benzo[e][1]benzofuran;benzo[f][1]benzofuran;1-benzofuran;2-benzofuran;benzo[g][1]benzofuran;1-benzothiophene;2-benzothiophene;cyclopenta-1,3-diene;dibenzofuran;9,9-dimethyl-8aH-acridine;9,9-dimethyl-4a,9a-dihydroxanthene;9,9-dimethylfluorene;1,1-dimethylindene;2,2-dimethylindene;furan;isoquinoline;9-methylcarbazole;1-methylindole;2-methylisoindole;naphthalene;1,5-naphthyridine;1,6-naphthyridine;1,8-naphthyridine;phenanthrene;phenanthridine;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;quinazoline;quinoline;quinoxaline;thiophene?
benzene;benzo[e][1]benzofuran;benzo[f][1]benzofuran;1-benzofuran;2-benzofuran;benzo[g][1]benzofuran;1-benzothiophene;2-benzothiophene;cyclopenta-1,3-diene;dibenzofuran;9,9-dimethyl-8aH-acridine;9,9-dimethyl-4a,9a-dihydroxanthene;9,9-dimethylfluorene;1,1-dimethylindene;2,2-dimethylindene;furan;isoquinoline;9-methylcarbazole;1-methylindole;2-methylisoindole;naphthalene;1,5-naphthyridine;1,6-naphthyridine;1,8-naphthyridine;phenanthrene;phenanthridine;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;quinazoline;quinoline;quinoxaline;thiophene has a molecular weight of 4670.04 g/mol, XLogP of 81.40, 0 rotatable bonds, 0 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;benzo[e][1]benzofuran;benzo[f][1]benzofuran;1-benzofuran;2-benzofuran;benzo[g][1]benzofuran;1-benzothiophene;2-benzothiophene;cyclopenta-1,3-diene;dibenzofuran;9,9-dimethyl-8aH-acridine;9,9-dimethyl-4a,9a-dihydroxanthene;9,9-dimethylfluorene;1,1-dimethylindene;2,2-dimethylindene;furan;isoquinoline;9-methylcarbazole;1-methylindole;2-methylisoindole;naphthalene;1,5-naphthyridine;1,6-naphthyridine;1,8-naphthyridine;phenanthrene;phenanthridine;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;quinazoline;quinoline;quinoxaline;thiophene is sourced from PubChem (CID 158300910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).