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

C237H337N3O3S3 — CID 158384530

IUPACchrysene;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
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.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.c1cc2ccc3cccc4ccc(c1)c2c34.c1ccc(-c2ccc3ccccc3c2)cc1.c1ccc(-c2ccc3ccccc3c2)cc1.c1ccc2c(c1)ccc1c3ccccc3ccc21.c1ccc2c(c1)ccc1oc3ccccc3c12.c1ccc2c(c1)ccc1sc3ccccc3c12.c1ccc2c(c1)oc1ccccc12.c1ccc2c(c1)sc1ccccc12.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccoc1.c1ccsc1
InChIInChI=1S/C18H12.C16H10O.C16H10S.C16H10.2C16H12.C12H8O.C12H8S.C9H7N.C8H6N2.12C5H12.C4H4O.C4H4S.15C2H6/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;2*1-2-6-12-11(5-1)9-10-15-16(12)13-7-3-4-8-14(13)17-15;1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;2*1-2-6-13(7-3-1)16-11-10-14-8-4-5-9-15(14)12-16;2*1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-8-7(3-1)9-5-6-10-8;12*1-5(2,3)4;2*1-2-4-5-3-1;15*1-2/h1-12H;2*1-10H;1-10H;2*1-12H;2*1-8H;1-7H;1-6H;12*1-4H3;2*1-4H;15*1-2H3
InChIKeyGWFAFBANZLUFJU-UHFFFAOYSA-N
MW3372.52 g/mol
LogP83.25
Rot. Bonds2

About 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

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 (PubChem CID 158384530) has the molecular formula C237H337N3O3S3 and a molecular weight of 3372.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namechrysene;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
PubChem CID158384530
Molecular FormulaC237H337N3O3S3
Molecular Weight3372.52 g/mol
Exact Mass3369.55
IUPAC Namechrysene;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
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.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.c1cc2ccc3cccc4ccc(c1)c2c34.c1ccc(-c2ccc3ccccc3c2)cc1.c1ccc(-c2ccc3ccccc3c2)cc1.c1ccc2c(c1)ccc1c3ccccc3ccc21.c1ccc2c(c1)ccc1oc3ccccc3c12.c1ccc2c(c1)ccc1sc3ccccc3c12.c1ccc2c(c1)oc1ccccc12.c1ccc2c(c1)sc1ccccc12.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccoc1.c1ccsc1
InChIInChI=1S/C18H12.C16H10O.C16H10S.C16H10.2C16H12.C12H8O.C12H8S.C9H7N.C8H6N2.12C5H12.C4H4O.C4H4S.15C2H6/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;2*1-2-6-12-11(5-1)9-10-15-16(12)13-7-3-4-8-14(13)17-15;1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;2*1-2-6-13(7-3-1)16-11-10-14-8-4-5-9-15(14)12-16;2*1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-8-7(3-1)9-5-6-10-8;12*1-5(2,3)4;2*1-2-4-5-3-1;15*1-2/h1-12H;2*1-10H;1-10H;2*1-12H;2*1-8H;1-7H;1-6H;12*1-4H3;2*1-4H;15*1-2H3
InChIKeyGWFAFBANZLUFJU-UHFFFAOYSA-N
XLogP83.25
TPSA78.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms246
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5003372.52
LogP ≤ 583.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

3-Dibenzofuran-2-yl-8-dibenzothiophen-2-yl-5,6-difluoro-1,10-phenanthroline
CID 123925014
3-dibenzothiophen-2-yl-8-[3-[(1E)-2-[4-(8-dibenzothiophen-4-yl-5,6-difluoro-1,10-phenanthrolin-3-yl)dibenzothiophen-2-yl]buta-1,3-dienyl]-2-methyl-1-benzofuran-5-yl]-5,6-difluoro-1,10-phenanthroline
CID 134446094
6-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3-(2,2-dimethylpropyl)thieno[2,3-f]isoquinoline;6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-(2,2-dimethylpropyl)furo[2,3-f]isoquinoline;6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-(3,3,3-trifluoropropyl)thieno[2,3-f]isoquinoline;tetrakis(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);6-(3,5-dimethylbenzene-6-id-1-yl)-3-(2,2-dimethylpropyl)furo[2,3-f]isoquinoline;tetrakis(iridium)
CID 160273940
20-(4-Methoxyphenyl)-18-methyl-10-oxa-17-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-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;12-(9-phenylcarbazol-2-yl)-23-oxa-4-azahexacyclo[12.11.0.02,11.05,10.016,24.017,22]pentacosa-1(25),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaene
CID 160627340
2-Tert-butyl-1-benzofuran;3-tert-butyl-1-benzofuran;6-tert-butyl-1-benzofuran;2-tert-butyl-1-benzothiophene;3-tert-butyl-1-benzothiophene;5-tert-butyl-1-benzothiophene;6-tert-butyl-1-benzothiophene;2-tert-butylfuran;3-tert-butylfuran;4-tert-butyl-1-methoxy-2-methylbenzene;3-tert-butylpyridine;4-tert-butylpyridine;6-tert-butyl-1,2,3,4-tetrahydronaphthalene;2-tert-butylthiophene;3-tert-butylthiophene;1-tert-butyl-4-(trifluoromethoxy)benzene
CID 160821444
6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-(2,2-dimethylpropyl)furo[2,3-f]isoquinoline;6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-(2,2-dimethylpropyl)thieno[2,3-f]isoquinoline;tris(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);bis(6-(3,5-dimethylbenzene-6-id-1-yl)-3-(2,2-dimethylpropyl)thieno[2,3-f]isoquinoline);tetrakis(iridium);1,1,1-trifluoro-4-hydroxy-5,5-dimethylhex-3-en-2-one
CID 161020065
9-[8-[3-(3-Dibenzofuran-2-ylphenyl)phenyl]dibenzothiophen-2-yl]pyrido[3,4-b]indole
CID 57544060
8-(3-Dibenzofuran-2-yl-5-dibenzothiophen-2-ylphenyl)-5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 57544260
9-Phenyl-3-(2-pyridin-2-ylphenyl)-6-[8-[2-[8-(2-pyridin-2-ylphenyl)dibenzofuran-2-yl]dibenzothiophen-4-yl]dibenzofuran-2-yl]carbazole
CID 58059180
2-[8-[8-(8-Pyrazin-2-yldibenzothiophen-2-yl)dibenzofuran-2-yl]dibenzothiophen-2-yl]pyrazine
CID 58501540
2-[2-[8-[8-[8-(2-Pyridin-2-ylphenyl)dibenzofuran-2-yl]dibenzothiophen-2-yl]dibenzofuran-2-yl]phenyl]pyridine
CID 58501591
8-[15,15-Bis(1-benzofuran-2-yl)-22-(1-benzothiophen-2-yl)-5,5,25,25-tetramethyl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaenyl]quinoline
CID 59413470

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.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.c1cc2ccc3cccc4ccc(c1)c2c34.c1ccc(-c2ccc3ccccc3c2)cc1.c1ccc(-c2ccc3ccccc3c2)cc1.c1ccc2c(c1)ccc1c3ccccc3ccc21.c1ccc2c(c1)ccc1oc3ccccc3c12.c1ccc2c(c1)ccc1sc3ccccc3c12.c1ccc2c(c1)oc1ccccc12.c1ccc2c(c1)sc1ccccc12.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccoc1.c1ccsc1.
What is the InChIKey of 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?
The InChIKey is GWFAFBANZLUFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12.C16H10O.C16H10S.C16H10.2C16H12.C12H8O.C12H8S.C9H7N.C8H6N2.12C5H12.C4H4O.C4H4S.15C2H6/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;2*1-2-6-12-11(5-1)9-10-15-16(12)13-7-3-4-8-14(13)17-15;1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;2*1-2-6-13(7-3-1)16-11-10-14-8-4-5-9-15(14)12-16;2*1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-8-7(3-1)9-5-6-10-8;12*1-5(2,3)4;2*1-2-4-5-3-1;15*1-2/h1-12H;2*1-10H;1-10H;2*1-12H;2*1-8H;1-7H;1-6H;12*1-4H3;2*1-4H;15*1-2H3.
What are the key properties of 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?
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 has a molecular weight of 3372.52 g/mol, XLogP of 83.25, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158384530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).