bis(1-benzofuran);1-benzothiophene;5-tert-butyl-1,3-benzodioxole;4H-chromene;dibenzofuran;dibenzothiophene;2,3-dihydro-1,4-benzodioxine;pentadecakis(2,2-dimethylpropane);1H-isoindole;1-methyl-3,4-dihydro-2H-quinoline;1-methylindole;naphthalene;phthalazine;quinoline;quinoxaline

C222H307N9O8S2 — CID 159285907

IUPACbis(1-benzofuran);1-benzothiophene;5-tert-butyl-1,3-benzodioxole;4H-chromene;dibenzofuran;dibenzothiophene;2,3-dihydro-1,4-benzodioxine;pentadecakis(2,2-dimethylpropane);1H-isoindole;1-methyl-3,4-dihydro-2H-quinoline;1-methylindole;naphthalene;phthalazine;quinoline;quinoxaline
SMILESC1=COc2ccccc2C1.C1=NCc2ccccc21.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)c1ccc2c(c1)OCO2.CN1CCCc2ccccc21.Cn1ccc2ccccc21.c1ccc2c(c1)OCCO2.c1ccc2c(c1)oc1ccccc12.c1ccc2c(c1)sc1ccccc12.c1ccc2ccccc2c1.c1ccc2cnncc2c1.c1ccc2ncccc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2occc2c1.c1ccc2occc2c1.c1ccc2sccc2c1
InChIInChI=1S/C12H8O.C12H8S.C11H14O2.C10H13N.C10H8.C9H9N.2C9H7N.C9H8O.2C8H6N2.C8H7N.C8H8O2.2C8H6O.C8H6S.15C5H12/c2*1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;1-11-8-4-6-9-5-2-3-7-10(9)11;1-2-6-10-8-4-3-7-9(10)5-1;1-10-7-6-8-4-2-3-5-9(8)10;3*1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-8-6-10-9-5-7(8)3-1;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)9-5-6-10-8;3*1-2-4-8-7(3-1)5-6-9-8;15*1-5(2,3)4/h2*1-8H;4-6H,7H2,1-3H3;2-3,5,7H,4,6,8H2,1H3;1-8H;2-7H,1H3;2*1-7H;1-4,6-7H,5H2;2*1-6H;1-5H,6H2;1-4H,5-6H2;3*1-6H;15*1-4H3
InChIKeyKZMSILFIECDPEC-UHFFFAOYSA-N
MW3294.09 g/mol
LogP68.93
Rot. Bonds

About bis(1-benzofuran);1-benzothiophene;5-tert-butyl-1,3-benzodioxole;4H-chromene;dibenzofuran;dibenzothiophene;2,3-dihydro-1,4-benzodioxine;pentadecakis(2,2-dimethylpropane);1H-isoindole;1-methyl-3,4-dihydro-2H-quinoline;1-methylindole;naphthalene;phthalazine;quinoline;quinoxaline

bis(1-benzofuran);1-benzothiophene;5-tert-butyl-1,3-benzodioxole;4H-chromene;dibenzofuran;dibenzothiophene;2,3-dihydro-1,4-benzodioxine;pentadecakis(2,2-dimethylpropane);1H-isoindole;1-methyl-3,4-dihydro-2H-quinoline;1-methylindole;naphthalene;phthalazine;quinoline;quinoxaline (PubChem CID 159285907) has the molecular formula C222H307N9O8S2 and a molecular weight of 3294.09 g/mol. Its IUPAC name is bis(1-benzofuran);1-benzothiophene;5-tert-butyl-1,3-benzodioxole;4H-chromene;dibenzofuran;dibenzothiophene;2,3-dihydro-1,4-benzodioxine;pentadecakis(2,2-dimethylpropane);1H-isoindole;1-methyl-3,4-dihydro-2H-quinoline;1-methylindole;naphthalene;phthalazine;quinoline;quinoxaline.

Molecular Properties

Compound Namebis(1-benzofuran);1-benzothiophene;5-tert-butyl-1,3-benzodioxole;4H-chromene;dibenzofuran;dibenzothiophene;2,3-dihydro-1,4-benzodioxine;pentadecakis(2,2-dimethylpropane);1H-isoindole;1-methyl-3,4-dihydro-2H-quinoline;1-methylindole;naphthalene;phthalazine;quinoline;quinoxaline
PubChem CID159285907
Molecular FormulaC222H307N9O8S2
Molecular Weight3294.09 g/mol
Exact Mass3291.33
IUPAC Namebis(1-benzofuran);1-benzothiophene;5-tert-butyl-1,3-benzodioxole;4H-chromene;dibenzofuran;dibenzothiophene;2,3-dihydro-1,4-benzodioxine;pentadecakis(2,2-dimethylpropane);1H-isoindole;1-methyl-3,4-dihydro-2H-quinoline;1-methylindole;naphthalene;phthalazine;quinoline;quinoxaline
SMILESC1=COc2ccccc2C1.C1=NCc2ccccc21.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)c1ccc2c(c1)OCO2.CN1CCCc2ccccc21.Cn1ccc2ccccc21.c1ccc2c(c1)OCCO2.c1ccc2c(c1)oc1ccccc12.c1ccc2c(c1)sc1ccccc12.c1ccc2ccccc2c1.c1ccc2cnncc2c1.c1ccc2ncccc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2occc2c1.c1ccc2occc2c1.c1ccc2sccc2c1
InChIInChI=1S/C12H8O.C12H8S.C11H14O2.C10H13N.C10H8.C9H9N.2C9H7N.C9H8O.2C8H6N2.C8H7N.C8H8O2.2C8H6O.C8H6S.15C5H12/c2*1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;1-11-8-4-6-9-5-2-3-7-10(9)11;1-2-6-10-8-4-3-7-9(10)5-1;1-10-7-6-8-4-2-3-5-9(8)10;3*1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-8-6-10-9-5-7(8)3-1;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)9-5-6-10-8;3*1-2-4-8-7(3-1)5-6-9-8;15*1-5(2,3)4/h2*1-8H;4-6H,7H2,1-3H3;2-3,5,7H,4,6,8H2,1H3;1-8H;2-7H,1H3;2*1-7H;1-4,6-7H,5H2;2*1-6H;1-5H,6H2;1-4H,5-6H2;3*1-6H;15*1-4H3
InChIKeyKZMSILFIECDPEC-UHFFFAOYSA-N
XLogP68.93
TPSA183.44 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds
Heavy Atoms241
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003294.09
LogP ≤ 568.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Analyze bis(1-benzofuran);1-benzothiophene;5-tert-butyl-1,3-benzodioxole;4H-chromene;dibenzofuran;dibenzothiophene;2,3-dihydro-1,4-benzodioxine;pentadecakis(2,2-dimethylpropane);1H-isoindole;1-methyl-3,4-dihydro-2H-quinoline;1-methylindole;naphthalene;phthalazine;quinoline;quinoxaline with MolForge

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Related Compounds

15-(1-benzothiophen-3-yl)-17-methyl-10-oxa-18-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene;15-dibenzofuran-2-yl-20-methyl-10-oxa-18-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene;4-(19-methyl-10-oxa-18-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-15-yl)-N,N-diphenylaniline;15-(9-phenylcarbazol-3-yl)-10-oxa-19,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene;12-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-17-oxa-10-azahexacyclo[12.11.0.02,11.04,9.016,24.018,23]pentacosa-1(25),2,4,6,8,10,12,14,16(24),18,20,22-dodecaene
CID 157258443
1,3-Benzodioxole;1-benzofuran;1-benzothiophene;cumene;dibenzofuran;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;ethane;furan;isoquinoline;dodecakis(2-methylpropane);naphthalene;propan-2-ylcyclohexane;pyridine;quinoline;thiophene
CID 157267145
15-(1-benzothiophen-3-yl)-17-methyl-10-oxa-18-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene;15-dibenzothiophen-4-yl-10-thia-17,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene-18-carbonitrile;N,N-diphenyl-4-(10-thia-17,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-15-yl)aniline;15-(9-phenylcarbazol-3-yl)-10-oxa-19,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene;15-phenyl-10-oxa-17,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 157389141
3-propan-2-yl-1H-benzimidazol-2-one;5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1,3-benzothiazole;1-propan-2-yl-2,3-dihydro-1H-indene;2-propan-2-ylfuran;1-propan-2-ylisoquinoline;1-propan-2-ylnaphthalene;4-propan-2-ylquinoline;4-propan-2-ylthieno[3,2-c]pyridazine
CID 157537197
9-methylcarbazole;4-methyldibenzofuran;bis(4-methyldibenzothiophene);2-methylfuran;1-methylnaphthalene;bis(N-methyl-N-phenylaniline);1-methyl-3-phenylbenzene;3-(3-methylphenyl)pyridine;3-methylpyridine;4-methylpyridine;2-methyl-6-pyridin-3-ylpyridine;toluene
CID 157621377
1-Methyl-6-propan-2-yl-2,3-dihydroindole;1-methyl-6-propan-2-ylindazole;1-methyl-4-propan-2-ylindole;1-methyl-6-propan-2-ylindole;2-phenyl-6-propan-2-ylchromen-4-one;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;5-propan-2-ylquinoline;2-propan-2-ylthiophene;3-propan-2-ylthiophene
CID 158096103
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
1,3-benzodioxole;1-benzofuran;1-benzothiophene;2,3-dihydro-1-benzofuran;ethane;1H-indole;isoquinoline;nonakis(2-methylpropane);naphthalene;3-propan-2-yl-3H-2-benzofuran-1-one;quinoline;1,2,3,4-tetrahydroisoquinoline
CID 158340525
Chrysene;dibenzofuran;dibenzothiophene;dodecakis(2,2-dimethylpropane);ethane;furan;naphtho[2,1-b][1]benzofuran;naphtho[2,1-b][1]benzothiole;bis(2-phenylnaphthalene);pyrene;quinoline;quinoxaline;thiophene
CID 158384530
acridine;5-tert-butyl-1,3-benzodioxole;dibenzofuran;dibenzothiophene;tridecakis(2,2-dimethylpropane);imidazo[1,2-b]pyridazine;1-methyl-3,4-dihydro-2H-quinoline;10-methylphenothiazine;9-methylpurine;1,10-phenanthroline;phenazine;pteridine;pyrido[2,3-b]pyrazine;[1,2,4]triazolo[1,5-a]pyrimidine;[1,2,4]triazolo[1,5-c]pyrimidine
CID 158595470
3-(8-Phenanthro[9,10-b]pyrazin-3-yldibenzothiophen-2-yl)phenanthro[9,10-b]pyrazine;3-[3-[8-(3-phenanthro[9,10-b]pyrazin-3-ylphenyl)dibenzofuran-2-yl]phenyl]phenanthro[9,10-b]pyrazine;3-[3-[8-(3-phenanthro[9,10-b]pyrazin-3-ylphenyl)dibenzothiophen-2-yl]phenyl]phenanthro[9,10-b]pyrazine;3-[4-[8-(4-phenanthro[9,10-b]pyrazin-3-ylphenyl)dibenzothiophen-2-yl]phenyl]phenanthro[9,10-b]pyrazine;3-[3-[6-(3-phenanthro[9,10-b]pyrazin-3-ylphenyl)-9-phenylcarbazol-3-yl]phenyl]phenanthro[9,10-b]pyrazine
CID 158647896
N,N-diphenyl-4-(10-thia-18-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-15-yl)aniline;20-(9-phenylcarbazol-4-yl)-10-oxa-18-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;15-(9-phenylcarbazol-4-yl)-10-oxa-17,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene-18-carbonitrile;12-phenyl-23-oxa-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;15-pyridin-3-yl-10-thia-19,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene
CID 158653907

Frequently Asked Questions

What is the IUPAC name of bis(1-benzofuran);1-benzothiophene;5-tert-butyl-1,3-benzodioxole;4H-chromene;dibenzofuran;dibenzothiophene;2,3-dihydro-1,4-benzodioxine;pentadecakis(2,2-dimethylpropane);1H-isoindole;1-methyl-3,4-dihydro-2H-quinoline;1-methylindole;naphthalene;phthalazine;quinoline;quinoxaline?
The IUPAC name of bis(1-benzofuran);1-benzothiophene;5-tert-butyl-1,3-benzodioxole;4H-chromene;dibenzofuran;dibenzothiophene;2,3-dihydro-1,4-benzodioxine;pentadecakis(2,2-dimethylpropane);1H-isoindole;1-methyl-3,4-dihydro-2H-quinoline;1-methylindole;naphthalene;phthalazine;quinoline;quinoxaline (CID 159285907) is bis(1-benzofuran);1-benzothiophene;5-tert-butyl-1,3-benzodioxole;4H-chromene;dibenzofuran;dibenzothiophene;2,3-dihydro-1,4-benzodioxine;pentadecakis(2,2-dimethylpropane);1H-isoindole;1-methyl-3,4-dihydro-2H-quinoline;1-methylindole;naphthalene;phthalazine;quinoline;quinoxaline.
What is the SMILES notation for bis(1-benzofuran);1-benzothiophene;5-tert-butyl-1,3-benzodioxole;4H-chromene;dibenzofuran;dibenzothiophene;2,3-dihydro-1,4-benzodioxine;pentadecakis(2,2-dimethylpropane);1H-isoindole;1-methyl-3,4-dihydro-2H-quinoline;1-methylindole;naphthalene;phthalazine;quinoline;quinoxaline?
The canonical SMILES for bis(1-benzofuran);1-benzothiophene;5-tert-butyl-1,3-benzodioxole;4H-chromene;dibenzofuran;dibenzothiophene;2,3-dihydro-1,4-benzodioxine;pentadecakis(2,2-dimethylpropane);1H-isoindole;1-methyl-3,4-dihydro-2H-quinoline;1-methylindole;naphthalene;phthalazine;quinoline;quinoxaline is C1=COc2ccccc2C1.C1=NCc2ccccc21.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)c1ccc2c(c1)OCO2.CN1CCCc2ccccc21.Cn1ccc2ccccc21.c1ccc2c(c1)OCCO2.c1ccc2c(c1)oc1ccccc12.c1ccc2c(c1)sc1ccccc12.c1ccc2ccccc2c1.c1ccc2cnncc2c1.c1ccc2ncccc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2occc2c1.c1ccc2occc2c1.c1ccc2sccc2c1.
What is the InChIKey of bis(1-benzofuran);1-benzothiophene;5-tert-butyl-1,3-benzodioxole;4H-chromene;dibenzofuran;dibenzothiophene;2,3-dihydro-1,4-benzodioxine;pentadecakis(2,2-dimethylpropane);1H-isoindole;1-methyl-3,4-dihydro-2H-quinoline;1-methylindole;naphthalene;phthalazine;quinoline;quinoxaline?
The InChIKey is KZMSILFIECDPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8O.C12H8S.C11H14O2.C10H13N.C10H8.C9H9N.2C9H7N.C9H8O.2C8H6N2.C8H7N.C8H8O2.2C8H6O.C8H6S.15C5H12/c2*1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;1-11-8-4-6-9-5-2-3-7-10(9)11;1-2-6-10-8-4-3-7-9(10)5-1;1-10-7-6-8-4-2-3-5-9(8)10;3*1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-8-6-10-9-5-7(8)3-1;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)9-5-6-10-8;3*1-2-4-8-7(3-1)5-6-9-8;15*1-5(2,3)4/h2*1-8H;4-6H,7H2,1-3H3;2-3,5,7H,4,6,8H2,1H3;1-8H;2-7H,1H3;2*1-7H;1-4,6-7H,5H2;2*1-6H;1-5H,6H2;1-4H,5-6H2;3*1-6H;15*1-4H3.
What are the key properties of bis(1-benzofuran);1-benzothiophene;5-tert-butyl-1,3-benzodioxole;4H-chromene;dibenzofuran;dibenzothiophene;2,3-dihydro-1,4-benzodioxine;pentadecakis(2,2-dimethylpropane);1H-isoindole;1-methyl-3,4-dihydro-2H-quinoline;1-methylindole;naphthalene;phthalazine;quinoline;quinoxaline?
bis(1-benzofuran);1-benzothiophene;5-tert-butyl-1,3-benzodioxole;4H-chromene;dibenzofuran;dibenzothiophene;2,3-dihydro-1,4-benzodioxine;pentadecakis(2,2-dimethylpropane);1H-isoindole;1-methyl-3,4-dihydro-2H-quinoline;1-methylindole;naphthalene;phthalazine;quinoline;quinoxaline has a molecular weight of 3294.09 g/mol, XLogP of 68.93, 0 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-benzofuran);1-benzothiophene;5-tert-butyl-1,3-benzodioxole;4H-chromene;dibenzofuran;dibenzothiophene;2,3-dihydro-1,4-benzodioxine;pentadecakis(2,2-dimethylpropane);1H-isoindole;1-methyl-3,4-dihydro-2H-quinoline;1-methylindole;naphthalene;phthalazine;quinoline;quinoxaline is sourced from PubChem (CID 159285907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).