anthracene-9,10-dione;benzene;benzylbenzene;9,9-bis(3-methylphenyl)fluorene;9,10-dihydroanthracene;1-(3,5-dimethylphenyl)-3,5-dimethylbenzene;9,9-diphenylfluorene;ethane;bis(9H-fluorene);fluoren-9-one;9-methylcarbazole;1-methyl-3-(3-methylphenyl)benzene;9-phenylcarbazole;(1-phenylcyclohexyl)benzene;phenylsulfanylbenzene

C289H372N2O3S — CID 157307585

IUPACanthracene-9,10-dione;benzene;benzylbenzene;9,9-bis(3-methylphenyl)fluorene;9,10-dihydroanthracene;1-(3,5-dimethylphenyl)-3,5-dimethylbenzene;9,9-diphenylfluorene;ethane;bis(9H-fluorene);fluoren-9-one;9-methylcarbazole;1-methyl-3-(3-methylphenyl)benzene;9-phenylcarbazole;(1-phenylcyclohexyl)benzene;phenylsulfanylbenzene
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1cc(C)cc(-c2cc(C)cc(C)c2)c1.Cc1cccc(-c2cccc(C)c2)c1.Cc1cccc(C2(c3cccc(C)c3)c3ccccc3-c3ccccc32)c1.Cn1c2ccccc2c2ccccc21.O=C1c2ccccc2-c2ccccc21.O=C1c2ccccc2C(=O)c2ccccc21.c1ccc(-n2c3ccccc3c3ccccc32)cc1.c1ccc(C2(c3ccccc3)CCCCC2)cc1.c1ccc(C2(c3ccccc3)c3ccccc3-c3ccccc32)cc1.c1ccc(Cc2ccccc2)cc1.c1ccc(Sc2ccccc2)cc1.c1ccc2c(c1)Cc1ccccc1-2.c1ccc2c(c1)Cc1ccccc1-2.c1ccc2c(c1)Cc1ccccc1C2.c1ccccc1
InChIInChI=1S/C27H22.C25H18.C18H13N.C18H20.C16H18.C14H8O2.C14H12.C14H14.C13H11N.C13H8O.2C13H10.C13H12.C12H10S.C6H6.30C2H6/c1-19-9-7-11-21(17-19)27(22-12-8-10-20(2)18-22)25-15-5-3-13-23(25)24-14-4-6-16-26(24)27;1-3-11-19(12-4-1)25(20-13-5-2-6-14-20)23-17-9-7-15-21(23)22-16-8-10-18-24(22)25;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-4-10-16(11-5-1)18(14-8-3-9-15-18)17-12-6-2-7-13-17;1-11-5-12(2)8-15(7-11)16-9-13(3)6-14(4)10-16;15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13;1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1;1-11-5-3-7-13(9-11)14-8-4-6-12(2)10-14;1-14-12-8-4-2-6-10(12)11-7-3-5-9-13(11)14;14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13;2*1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-2-4-6-5-3-1;30*1-2/h3-18H,1-2H3;1-18H;1-13H;1-2,4-7,10-13H,3,8-9,14-15H2;5-10H,1-4H3;1-8H;1-8H,9-10H2;3-10H,1-2H3;2-9H,1H3;1-8H;2*1-8H,9H2;1-10H,11H2;1-10H;1-6H;30*1-2H3
InChIKeyBCQYXGLTDUZQEF-UHFFFAOYSA-N
MW3954.23 g/mol
LogP88.97
Rot. Bonds13

About anthracene-9,10-dione;benzene;benzylbenzene;9,9-bis(3-methylphenyl)fluorene;9,10-dihydroanthracene;1-(3,5-dimethylphenyl)-3,5-dimethylbenzene;9,9-diphenylfluorene;ethane;bis(9H-fluorene);fluoren-9-one;9-methylcarbazole;1-methyl-3-(3-methylphenyl)benzene;9-phenylcarbazole;(1-phenylcyclohexyl)benzene;phenylsulfanylbenzene

anthracene-9,10-dione;benzene;benzylbenzene;9,9-bis(3-methylphenyl)fluorene;9,10-dihydroanthracene;1-(3,5-dimethylphenyl)-3,5-dimethylbenzene;9,9-diphenylfluorene;ethane;bis(9H-fluorene);fluoren-9-one;9-methylcarbazole;1-methyl-3-(3-methylphenyl)benzene;9-phenylcarbazole;(1-phenylcyclohexyl)benzene;phenylsulfanylbenzene (PubChem CID 157307585) has the molecular formula C289H372N2O3S and a molecular weight of 3954.23 g/mol. Its IUPAC name is anthracene-9,10-dione;benzene;benzylbenzene;9,9-bis(3-methylphenyl)fluorene;9,10-dihydroanthracene;1-(3,5-dimethylphenyl)-3,5-dimethylbenzene;9,9-diphenylfluorene;ethane;bis(9H-fluorene);fluoren-9-one;9-methylcarbazole;1-methyl-3-(3-methylphenyl)benzene;9-phenylcarbazole;(1-phenylcyclohexyl)benzene;phenylsulfanylbenzene.

Molecular Properties

Compound Nameanthracene-9,10-dione;benzene;benzylbenzene;9,9-bis(3-methylphenyl)fluorene;9,10-dihydroanthracene;1-(3,5-dimethylphenyl)-3,5-dimethylbenzene;9,9-diphenylfluorene;ethane;bis(9H-fluorene);fluoren-9-one;9-methylcarbazole;1-methyl-3-(3-methylphenyl)benzene;9-phenylcarbazole;(1-phenylcyclohexyl)benzene;phenylsulfanylbenzene
PubChem CID157307585
Molecular FormulaC289H372N2O3S
Molecular Weight3954.23 g/mol
Exact Mass3950.87
IUPAC Nameanthracene-9,10-dione;benzene;benzylbenzene;9,9-bis(3-methylphenyl)fluorene;9,10-dihydroanthracene;1-(3,5-dimethylphenyl)-3,5-dimethylbenzene;9,9-diphenylfluorene;ethane;bis(9H-fluorene);fluoren-9-one;9-methylcarbazole;1-methyl-3-(3-methylphenyl)benzene;9-phenylcarbazole;(1-phenylcyclohexyl)benzene;phenylsulfanylbenzene
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1cc(C)cc(-c2cc(C)cc(C)c2)c1.Cc1cccc(-c2cccc(C)c2)c1.Cc1cccc(C2(c3cccc(C)c3)c3ccccc3-c3ccccc32)c1.Cn1c2ccccc2c2ccccc21.O=C1c2ccccc2-c2ccccc21.O=C1c2ccccc2C(=O)c2ccccc21.c1ccc(-n2c3ccccc3c3ccccc32)cc1.c1ccc(C2(c3ccccc3)CCCCC2)cc1.c1ccc(C2(c3ccccc3)c3ccccc3-c3ccccc32)cc1.c1ccc(Cc2ccccc2)cc1.c1ccc(Sc2ccccc2)cc1.c1ccc2c(c1)Cc1ccccc1-2.c1ccc2c(c1)Cc1ccccc1-2.c1ccc2c(c1)Cc1ccccc1C2.c1ccccc1
InChIInChI=1S/C27H22.C25H18.C18H13N.C18H20.C16H18.C14H8O2.C14H12.C14H14.C13H11N.C13H8O.2C13H10.C13H12.C12H10S.C6H6.30C2H6/c1-19-9-7-11-21(17-19)27(22-12-8-10-20(2)18-22)25-15-5-3-13-23(25)24-14-4-6-16-26(24)27;1-3-11-19(12-4-1)25(20-13-5-2-6-14-20)23-17-9-7-15-21(23)22-16-8-10-18-24(22)25;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-4-10-16(11-5-1)18(14-8-3-9-15-18)17-12-6-2-7-13-17;1-11-5-12(2)8-15(7-11)16-9-13(3)6-14(4)10-16;15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13;1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1;1-11-5-3-7-13(9-11)14-8-4-6-12(2)10-14;1-14-12-8-4-2-6-10(12)11-7-3-5-9-13(11)14;14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13;2*1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-2-4-6-5-3-1;30*1-2/h3-18H,1-2H3;1-18H;1-13H;1-2,4-7,10-13H,3,8-9,14-15H2;5-10H,1-4H3;1-8H;1-8H,9-10H2;3-10H,1-2H3;2-9H,1H3;1-8H;2*1-8H,9H2;1-10H,11H2;1-10H;1-6H;30*1-2H3
InChIKeyBCQYXGLTDUZQEF-UHFFFAOYSA-N
XLogP88.97
TPSA61.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms295
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5003954.23
LogP ≤ 588.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze anthracene-9,10-dione;benzene;benzylbenzene;9,9-bis(3-methylphenyl)fluorene;9,10-dihydroanthracene;1-(3,5-dimethylphenyl)-3,5-dimethylbenzene;9,9-diphenylfluorene;ethane;bis(9H-fluorene);fluoren-9-one;9-methylcarbazole;1-methyl-3-(3-methylphenyl)benzene;9-phenylcarbazole;(1-phenylcyclohexyl)benzene;phenylsulfanylbenzene with MolForge

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Related Compounds

18'-tert-butyl-3-carbazol-9-yl-21',21'-dimethylspiro[fluorene-9,10'-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene]-14'-one;21',21'-dimethyl-2-(4-methyl-N-(4-methylphenyl)anilino)spiro[fluorene-9,10'-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene]-14'-one;21',21'-dimethyl-2-(N-phenylanilino)spiro[fluorene-9,10'-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene]-14'-one;2-(N-(3,5-dimethylphenyl)-3,5-dimethylanilino)-21',21'-difluorospiro[fluorene-9,10'-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene]-14'-one
CID 165010633
2-[[20-[(5,6-Difluoro-1,3-dioxoinden-2-ylidene)methyl]-14-heptadecan-9-yl-5,5,23,23-tetrakis(4-octylphenyl)-9,19-dithia-14-azaheptacyclo[13.10.0.02,13.04,11.06,10.017,24.018,22]pentacosa-1(25),2,4(11),6(10),7,12,15,17(24),18(22),20-decaen-8-yl]methylidene]-5,6-difluoroindene-1,3-dione
CID 168128412
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-[2-[9,9-bis(10-carbazol-9-yldecyl)-7-methylfluoren-2-yl]-9-hexyl-7-methylfluoren-9-yl]tetradecane-2,4-dione;iridium
CID 21044169
3,3-bis(1-methyl-2-phenylindol-3-yl)-2H-inden-1-one
CID 23528428
[4-[10-(4-Benzoyl-2-methylphenyl)-2,6-bis(9-methylcarbazol-3-yl)anthracen-9-yl]-3-methylphenyl]-phenylmethanone
CID 57735278
5-[5-[1-(9,9-dimethylfluoren-2-yl)-2-phenyl-4,5-dihydro-3H-benzo[cd]indol-7-yl]thiophen-2-yl]thiophene-2-carbaldehyde
CID 57772527
5-[5-[1-(9,9-dimethylfluoren-2-yl)-2-phenyl-4,5-dihydro-3H-benzo[cd]indol-6-yl]thiophen-2-yl]thiophene-2-carbaldehyde
CID 57772531
[2',7'-Di(carbazol-9-yl)-9,9'-spirobi[fluorene]-2-yl]-(9,9-dimethylfluoren-2-yl)methanone
CID 58084688
[2-(4-Carbazol-9-yl-2,5-dimethylphenyl)-9,9'-spirobi[fluorene]-2'-yl]-(9,9'-spirobi[fluorene]-2-yl)methanone
CID 58084710
[3-Benzoyl-5-[2,7-bis(5-naphthalen-1-ylthiophen-2-yl)carbazol-9-yl]cyclohexa-2,4-dien-1-yl]-phenylmethanone
CID 58084718
[9,9-Bis(4-carbazol-9-ylphenyl)fluoren-2-yl]-(9,9'-spirobi[fluorene]-2-yl)methanone
CID 58084723
[2',7'-Bis(3,6-dinaphthalen-1-ylcarbazol-9-yl)-9,9'-spirobi[fluorene]-2-yl]-phenylmethanone
CID 58084725

Frequently Asked Questions

What is the IUPAC name of anthracene-9,10-dione;benzene;benzylbenzene;9,9-bis(3-methylphenyl)fluorene;9,10-dihydroanthracene;1-(3,5-dimethylphenyl)-3,5-dimethylbenzene;9,9-diphenylfluorene;ethane;bis(9H-fluorene);fluoren-9-one;9-methylcarbazole;1-methyl-3-(3-methylphenyl)benzene;9-phenylcarbazole;(1-phenylcyclohexyl)benzene;phenylsulfanylbenzene?
The IUPAC name of anthracene-9,10-dione;benzene;benzylbenzene;9,9-bis(3-methylphenyl)fluorene;9,10-dihydroanthracene;1-(3,5-dimethylphenyl)-3,5-dimethylbenzene;9,9-diphenylfluorene;ethane;bis(9H-fluorene);fluoren-9-one;9-methylcarbazole;1-methyl-3-(3-methylphenyl)benzene;9-phenylcarbazole;(1-phenylcyclohexyl)benzene;phenylsulfanylbenzene (CID 157307585) is anthracene-9,10-dione;benzene;benzylbenzene;9,9-bis(3-methylphenyl)fluorene;9,10-dihydroanthracene;1-(3,5-dimethylphenyl)-3,5-dimethylbenzene;9,9-diphenylfluorene;ethane;bis(9H-fluorene);fluoren-9-one;9-methylcarbazole;1-methyl-3-(3-methylphenyl)benzene;9-phenylcarbazole;(1-phenylcyclohexyl)benzene;phenylsulfanylbenzene.
What is the SMILES notation for anthracene-9,10-dione;benzene;benzylbenzene;9,9-bis(3-methylphenyl)fluorene;9,10-dihydroanthracene;1-(3,5-dimethylphenyl)-3,5-dimethylbenzene;9,9-diphenylfluorene;ethane;bis(9H-fluorene);fluoren-9-one;9-methylcarbazole;1-methyl-3-(3-methylphenyl)benzene;9-phenylcarbazole;(1-phenylcyclohexyl)benzene;phenylsulfanylbenzene?
The canonical SMILES for anthracene-9,10-dione;benzene;benzylbenzene;9,9-bis(3-methylphenyl)fluorene;9,10-dihydroanthracene;1-(3,5-dimethylphenyl)-3,5-dimethylbenzene;9,9-diphenylfluorene;ethane;bis(9H-fluorene);fluoren-9-one;9-methylcarbazole;1-methyl-3-(3-methylphenyl)benzene;9-phenylcarbazole;(1-phenylcyclohexyl)benzene;phenylsulfanylbenzene is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1cc(C)cc(-c2cc(C)cc(C)c2)c1.Cc1cccc(-c2cccc(C)c2)c1.Cc1cccc(C2(c3cccc(C)c3)c3ccccc3-c3ccccc32)c1.Cn1c2ccccc2c2ccccc21.O=C1c2ccccc2-c2ccccc21.O=C1c2ccccc2C(=O)c2ccccc21.c1ccc(-n2c3ccccc3c3ccccc32)cc1.c1ccc(C2(c3ccccc3)CCCCC2)cc1.c1ccc(C2(c3ccccc3)c3ccccc3-c3ccccc32)cc1.c1ccc(Cc2ccccc2)cc1.c1ccc(Sc2ccccc2)cc1.c1ccc2c(c1)Cc1ccccc1-2.c1ccc2c(c1)Cc1ccccc1-2.c1ccc2c(c1)Cc1ccccc1C2.c1ccccc1.
What is the InChIKey of anthracene-9,10-dione;benzene;benzylbenzene;9,9-bis(3-methylphenyl)fluorene;9,10-dihydroanthracene;1-(3,5-dimethylphenyl)-3,5-dimethylbenzene;9,9-diphenylfluorene;ethane;bis(9H-fluorene);fluoren-9-one;9-methylcarbazole;1-methyl-3-(3-methylphenyl)benzene;9-phenylcarbazole;(1-phenylcyclohexyl)benzene;phenylsulfanylbenzene?
The InChIKey is BCQYXGLTDUZQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22.C25H18.C18H13N.C18H20.C16H18.C14H8O2.C14H12.C14H14.C13H11N.C13H8O.2C13H10.C13H12.C12H10S.C6H6.30C2H6/c1-19-9-7-11-21(17-19)27(22-12-8-10-20(2)18-22)25-15-5-3-13-23(25)24-14-4-6-16-26(24)27;1-3-11-19(12-4-1)25(20-13-5-2-6-14-20)23-17-9-7-15-21(23)22-16-8-10-18-24(22)25;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-4-10-16(11-5-1)18(14-8-3-9-15-18)17-12-6-2-7-13-17;1-11-5-12(2)8-15(7-11)16-9-13(3)6-14(4)10-16;15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13;1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1;1-11-5-3-7-13(9-11)14-8-4-6-12(2)10-14;1-14-12-8-4-2-6-10(12)11-7-3-5-9-13(11)14;14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13;2*1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-2-4-6-5-3-1;30*1-2/h3-18H,1-2H3;1-18H;1-13H;1-2,4-7,10-13H,3,8-9,14-15H2;5-10H,1-4H3;1-8H;1-8H,9-10H2;3-10H,1-2H3;2-9H,1H3;1-8H;2*1-8H,9H2;1-10H,11H2;1-10H;1-6H;30*1-2H3.
What are the key properties of anthracene-9,10-dione;benzene;benzylbenzene;9,9-bis(3-methylphenyl)fluorene;9,10-dihydroanthracene;1-(3,5-dimethylphenyl)-3,5-dimethylbenzene;9,9-diphenylfluorene;ethane;bis(9H-fluorene);fluoren-9-one;9-methylcarbazole;1-methyl-3-(3-methylphenyl)benzene;9-phenylcarbazole;(1-phenylcyclohexyl)benzene;phenylsulfanylbenzene?
anthracene-9,10-dione;benzene;benzylbenzene;9,9-bis(3-methylphenyl)fluorene;9,10-dihydroanthracene;1-(3,5-dimethylphenyl)-3,5-dimethylbenzene;9,9-diphenylfluorene;ethane;bis(9H-fluorene);fluoren-9-one;9-methylcarbazole;1-methyl-3-(3-methylphenyl)benzene;9-phenylcarbazole;(1-phenylcyclohexyl)benzene;phenylsulfanylbenzene has a molecular weight of 3954.23 g/mol, XLogP of 88.97, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for anthracene-9,10-dione;benzene;benzylbenzene;9,9-bis(3-methylphenyl)fluorene;9,10-dihydroanthracene;1-(3,5-dimethylphenyl)-3,5-dimethylbenzene;9,9-diphenylfluorene;ethane;bis(9H-fluorene);fluoren-9-one;9-methylcarbazole;1-methyl-3-(3-methylphenyl)benzene;9-phenylcarbazole;(1-phenylcyclohexyl)benzene;phenylsulfanylbenzene is sourced from PubChem (CID 157307585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).