ethylbenzene;9-methylcarbazole;2-methylfuran;3-methylfuran;2-methylthiophene;3-methylthiophene;1,2,3,4,5-pentadeuterio-6-methylbenzene;1,2,3-trimethylbenzene

C57H65NO2S2 — CID 161482402

IUPACethylbenzene;9-methylcarbazole;2-methylfuran;3-methylfuran;2-methylthiophene;3-methylthiophene;1,2,3,4,5-pentadeuterio-6-methylbenzene;1,2,3-trimethylbenzene
SMILESCCc1ccccc1.Cc1cccc(C)c1C.Cc1ccco1.Cc1cccs1.Cc1ccoc1.Cc1ccsc1.Cn1c2ccccc2c2ccccc21.[2H]c1c([2H])c([2H])c(C)c([2H])c1[2H]
InChIInChI=1S/C13H11N.C9H12.C8H10.C7H8.2C5H6O.2C5H6S/c1-14-12-8-4-2-6-10(12)11-7-3-5-9-13(11)14;1-7-5-4-6-8(2)9(7)3;1-2-8-6-4-3-5-7-8;1-7-5-3-2-4-6-7;1-5-2-3-6-4-5;1-5-3-2-4-6-5;1-5-2-3-6-4-5;1-5-3-2-4-6-5/h2-9H,1H3;4-6H,1-3H3;3-7H,2H2,1H3;2-6H,1H3;4*2-4H,1H3/i;;;2D,3D,4D,5D,6D;;;;
InChIKeyWENPXOQAJWOLTD-NDZGECIRSA-N
MW865.32 g/mol
LogP17.48
Rot. Bonds1

About ethylbenzene;9-methylcarbazole;2-methylfuran;3-methylfuran;2-methylthiophene;3-methylthiophene;1,2,3,4,5-pentadeuterio-6-methylbenzene;1,2,3-trimethylbenzene

ethylbenzene;9-methylcarbazole;2-methylfuran;3-methylfuran;2-methylthiophene;3-methylthiophene;1,2,3,4,5-pentadeuterio-6-methylbenzene;1,2,3-trimethylbenzene (PubChem CID 161482402) has the molecular formula C57H65NO2S2 and a molecular weight of 865.32 g/mol. Its IUPAC name is ethylbenzene;9-methylcarbazole;2-methylfuran;3-methylfuran;2-methylthiophene;3-methylthiophene;1,2,3,4,5-pentadeuterio-6-methylbenzene;1,2,3-trimethylbenzene.

Molecular Properties

Compound Nameethylbenzene;9-methylcarbazole;2-methylfuran;3-methylfuran;2-methylthiophene;3-methylthiophene;1,2,3,4,5-pentadeuterio-6-methylbenzene;1,2,3-trimethylbenzene
PubChem CID161482402
Molecular FormulaC57H65NO2S2
Molecular Weight865.32 g/mol
Exact Mass864.48
IUPAC Nameethylbenzene;9-methylcarbazole;2-methylfuran;3-methylfuran;2-methylthiophene;3-methylthiophene;1,2,3,4,5-pentadeuterio-6-methylbenzene;1,2,3-trimethylbenzene
SMILESCCc1ccccc1.Cc1cccc(C)c1C.Cc1ccco1.Cc1cccs1.Cc1ccoc1.Cc1ccsc1.Cn1c2ccccc2c2ccccc21.[2H]c1c([2H])c([2H])c(C)c([2H])c1[2H]
InChIInChI=1S/C13H11N.C9H12.C8H10.C7H8.2C5H6O.2C5H6S/c1-14-12-8-4-2-6-10(12)11-7-3-5-9-13(11)14;1-7-5-4-6-8(2)9(7)3;1-2-8-6-4-3-5-7-8;1-7-5-3-2-4-6-7;1-5-2-3-6-4-5;1-5-3-2-4-6-5;1-5-2-3-6-4-5;1-5-3-2-4-6-5/h2-9H,1H3;4-6H,1-3H3;3-7H,2H2,1H3;2-6H,1H3;4*2-4H,1H3/i;;;2D,3D,4D,5D,6D;;;;
InChIKeyWENPXOQAJWOLTD-NDZGECIRSA-N
XLogP17.48
TPSA31.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.32
LogP ≤ 517.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[3-[2,2-Bis(trimethylsilyl)ethyl]-2-tert-butylphenyl]-1-trimethylsilylethyl]-trimethylsilane;bis(1-tert-butylcyclopenta-1,3-diene);[2-[2-tert-butyl-3-[1,1-dideuterio-2,2-bis(trimethylsilyl)ethyl]phenyl]-2,2-dideuterio-1-trimethylsilylethyl]-trimethylsilane;tetrakis(2-tert-butyl-1,3-dimethylbenzene);3-tert-butylfuran;tetrakis(1-tert-butyl-2-methylbenzene);[2-(2-tert-butyl-3-methylphenyl)-2,2-dideuterio-1-trimethylsilylethyl]-trimethylsilane;[2-(2-tert-butyl-3-methylphenyl)-1-trimethylsilylethyl]-trimethylsilane;2-tert-butyl-1-methyl-3-(trifluoromethyl)benzene;1-tert-butyl-9-phenylcarbazole;9-(2-tert-butylphenyl)carbazole;4-tert-butyl-6-phenyldibenzofuran;(2-tert-butylphenyl)-trimethylsilane;3-tert-butylthiophene;1-tert-butyl-2-(trifluoromethyl)benzene;(2-tert-butyl-3-trimethylsilylphenyl)-trimethylsilane;1,2,3,5-tetradeuterio-4-(2,3-ditert-butylphenyl)-6-methylbenzene
CID 157837483
(9-Ethylcarbazol-3-yl)-(2-fluorophenyl)methanone;(9-ethylcarbazol-3-yl)-(2-methylphenyl)methanone;(9-ethylcarbazol-3-yl)-(3-methylphenyl)methanone;(9-ethylcarbazol-3-yl)-(4-methylphenyl)methanone;(9-ethylcarbazol-3-yl)-thiophen-2-ylmethanone;(9-ethylcarbazol-3-yl)-[2-(2,2,3-trifluorobutoxy)phenyl]methanone
CID 165010789
1,1'-[9-(2-Ethylhexyl)-9h-carbazole-3,6-diyl]bis-[3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)prop-2-en-1-one]
CID 133064640
(e)-9-(2-(5-(Benzofuran-2-yl)thiophen-2-yl)vinyl)-9h-carbazole
CID 168431976
9-[3-[3-(3-Dibenzofuran-2-ylphenyl)-5-dibenzothiophen-2-ylphenyl]phenyl]carbazole
CID 57544199
N-(4-carbazol-9-ylphenyl)-4-dibenzofuran-4-yl-N-[4-(5-phenylthiophen-2-yl)phenyl]aniline
CID 57610423
N-(4-dibenzofuran-4-ylphenyl)-9-phenyl-N-[4-(5-phenylthiophen-2-yl)phenyl]carbazol-3-amine
CID 57610462
9-[8-[8-(8-Carbazol-9-yldibenzothiophen-2-yl)dibenzofuran-2-yl]dibenzothiophen-2-yl]carbazole
CID 57653808
7-Phenyl-2,10-bis(8-phenyldibenzofuran-2-yl)-[1]benzothiolo[2,3-b]carbazole
CID 57997602
3-Dibenzofuran-2-yl-9-[8-(3-dibenzofuran-2-ylcarbazol-9-yl)dibenzothiophen-2-yl]carbazole
CID 57997703
5-Phenyl-2,9-bis(8-phenyldibenzofuran-2-yl)-[1]benzothiolo[3,2-c]carbazole
CID 58004096
14-Phenyl-5,18-bis(8-phenyldibenzofuran-2-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene
CID 58004104

Frequently Asked Questions

What is the IUPAC name of ethylbenzene;9-methylcarbazole;2-methylfuran;3-methylfuran;2-methylthiophene;3-methylthiophene;1,2,3,4,5-pentadeuterio-6-methylbenzene;1,2,3-trimethylbenzene?
The IUPAC name of ethylbenzene;9-methylcarbazole;2-methylfuran;3-methylfuran;2-methylthiophene;3-methylthiophene;1,2,3,4,5-pentadeuterio-6-methylbenzene;1,2,3-trimethylbenzene (CID 161482402) is ethylbenzene;9-methylcarbazole;2-methylfuran;3-methylfuran;2-methylthiophene;3-methylthiophene;1,2,3,4,5-pentadeuterio-6-methylbenzene;1,2,3-trimethylbenzene.
What is the SMILES notation for ethylbenzene;9-methylcarbazole;2-methylfuran;3-methylfuran;2-methylthiophene;3-methylthiophene;1,2,3,4,5-pentadeuterio-6-methylbenzene;1,2,3-trimethylbenzene?
The canonical SMILES for ethylbenzene;9-methylcarbazole;2-methylfuran;3-methylfuran;2-methylthiophene;3-methylthiophene;1,2,3,4,5-pentadeuterio-6-methylbenzene;1,2,3-trimethylbenzene is CCc1ccccc1.Cc1cccc(C)c1C.Cc1ccco1.Cc1cccs1.Cc1ccoc1.Cc1ccsc1.Cn1c2ccccc2c2ccccc21.[2H]c1c([2H])c([2H])c(C)c([2H])c1[2H].
What is the InChIKey of ethylbenzene;9-methylcarbazole;2-methylfuran;3-methylfuran;2-methylthiophene;3-methylthiophene;1,2,3,4,5-pentadeuterio-6-methylbenzene;1,2,3-trimethylbenzene?
The InChIKey is WENPXOQAJWOLTD-NDZGECIRSA-N. The full InChI is InChI=1S/C13H11N.C9H12.C8H10.C7H8.2C5H6O.2C5H6S/c1-14-12-8-4-2-6-10(12)11-7-3-5-9-13(11)14;1-7-5-4-6-8(2)9(7)3;1-2-8-6-4-3-5-7-8;1-7-5-3-2-4-6-7;1-5-2-3-6-4-5;1-5-3-2-4-6-5;1-5-2-3-6-4-5;1-5-3-2-4-6-5/h2-9H,1H3;4-6H,1-3H3;3-7H,2H2,1H3;2-6H,1H3;4*2-4H,1H3/i;;;2D,3D,4D,5D,6D;;;;.
What are the key properties of ethylbenzene;9-methylcarbazole;2-methylfuran;3-methylfuran;2-methylthiophene;3-methylthiophene;1,2,3,4,5-pentadeuterio-6-methylbenzene;1,2,3-trimethylbenzene?
ethylbenzene;9-methylcarbazole;2-methylfuran;3-methylfuran;2-methylthiophene;3-methylthiophene;1,2,3,4,5-pentadeuterio-6-methylbenzene;1,2,3-trimethylbenzene has a molecular weight of 865.32 g/mol, XLogP of 17.48, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethylbenzene;9-methylcarbazole;2-methylfuran;3-methylfuran;2-methylthiophene;3-methylthiophene;1,2,3,4,5-pentadeuterio-6-methylbenzene;1,2,3-trimethylbenzene is sourced from PubChem (CID 161482402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).