2,9-dimethylcarbazole;1-ethyl-3,5-bis(trifluoromethyl)benzene;1-methyl-3,5-bis(trifluoromethyl)benzene;4-methylpyridine;1-methylpyrrolidine;2-methyl-5-thiophen-2-ylthiophene;toluene

C60H61F12N3S2 — CID 159316625

IUPAC2,9-dimethylcarbazole;1-ethyl-3,5-bis(trifluoromethyl)benzene;1-methyl-3,5-bis(trifluoromethyl)benzene;4-methylpyridine;1-methylpyrrolidine;2-methyl-5-thiophen-2-ylthiophene;toluene
SMILESCCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.CN1CCCC1.Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cc1ccc(-c2cccs2)s1.Cc1ccc2c3ccccc3n(C)c2c1.Cc1ccccc1.Cc1ccncc1
InChIInChI=1S/C14H13N.C10H8F6.C9H6F6.C9H8S2.C7H8.C6H7N.C5H11N/c1-10-7-8-12-11-5-3-4-6-13(11)15(2)14(12)9-10;1-2-6-3-7(9(11,12)13)5-8(4-6)10(14,15)16;1-5-2-6(8(10,11)12)4-7(3-5)9(13,14)15;1-7-4-5-9(11-7)8-3-2-6-10-8;1-7-5-3-2-4-6-7;1-6-2-4-7-5-3-6;1-6-4-2-3-5-6/h3-9H,1-2H3;3-5H,2H2,1H3;2-4H,1H3;2-6H,1H3;2-6H,1H3;2-5H,1H3;2-5H2,1H3
InChIKeyLDFIMZXADHUHGT-UHFFFAOYSA-N
MW1116.28 g/mol
LogP19.84
Rot. Bonds2

About 2,9-dimethylcarbazole;1-ethyl-3,5-bis(trifluoromethyl)benzene;1-methyl-3,5-bis(trifluoromethyl)benzene;4-methylpyridine;1-methylpyrrolidine;2-methyl-5-thiophen-2-ylthiophene;toluene

2,9-dimethylcarbazole;1-ethyl-3,5-bis(trifluoromethyl)benzene;1-methyl-3,5-bis(trifluoromethyl)benzene;4-methylpyridine;1-methylpyrrolidine;2-methyl-5-thiophen-2-ylthiophene;toluene (PubChem CID 159316625) has the molecular formula C60H61F12N3S2 and a molecular weight of 1116.28 g/mol. Its IUPAC name is 2,9-dimethylcarbazole;1-ethyl-3,5-bis(trifluoromethyl)benzene;1-methyl-3,5-bis(trifluoromethyl)benzene;4-methylpyridine;1-methylpyrrolidine;2-methyl-5-thiophen-2-ylthiophene;toluene.

Molecular Properties

Compound Name2,9-dimethylcarbazole;1-ethyl-3,5-bis(trifluoromethyl)benzene;1-methyl-3,5-bis(trifluoromethyl)benzene;4-methylpyridine;1-methylpyrrolidine;2-methyl-5-thiophen-2-ylthiophene;toluene
PubChem CID159316625
Molecular FormulaC60H61F12N3S2
Molecular Weight1116.28 g/mol
Exact Mass1115.41
IUPAC Name2,9-dimethylcarbazole;1-ethyl-3,5-bis(trifluoromethyl)benzene;1-methyl-3,5-bis(trifluoromethyl)benzene;4-methylpyridine;1-methylpyrrolidine;2-methyl-5-thiophen-2-ylthiophene;toluene
SMILESCCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.CN1CCCC1.Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cc1ccc(-c2cccs2)s1.Cc1ccc2c3ccccc3n(C)c2c1.Cc1ccccc1.Cc1ccncc1
InChIInChI=1S/C14H13N.C10H8F6.C9H6F6.C9H8S2.C7H8.C6H7N.C5H11N/c1-10-7-8-12-11-5-3-4-6-13(11)15(2)14(12)9-10;1-2-6-3-7(9(11,12)13)5-8(4-6)10(14,15)16;1-5-2-6(8(10,11)12)4-7(3-5)9(13,14)15;1-7-4-5-9(11-7)8-3-2-6-10-8;1-7-5-3-2-4-6-7;1-6-2-4-7-5-3-6;1-6-4-2-3-5-6/h3-9H,1-2H3;3-5H,2H2,1H3;2-4H,1H3;2-6H,1H3;2-6H,1H3;2-5H,1H3;2-5H2,1H3
InChIKeyLDFIMZXADHUHGT-UHFFFAOYSA-N
XLogP19.84
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001116.28
LogP ≤ 519.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2,9-dimethylcarbazole;1-ethyl-3,5-bis(trifluoromethyl)benzene;1-methyl-3,5-bis(trifluoromethyl)benzene;4-methylpyridine;1-methylpyrrolidine;2-methyl-5-thiophen-2-ylthiophene;toluene with MolForge

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Related Compounds

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1-Thiophen-3-yl-9-[8-(1-thiophen-3-ylpyrido[3,4-b]indol-9-yl)octyl]pyrido[3,4-b]indole
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CID 123904322
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CID 134822632
9-(Heptadecan-9-yl)-2,7-di(thiophen-2-yl)-9h-carbazole
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CID 58500519
2-[5-[2,3-Bis(4-fluorophenyl)-8-(5-methylthiophen-2-yl)quinoxalin-5-yl]thiophen-2-yl]-9-heptadecan-9-yl-7-methylcarbazole
CID 58500619
2-[5-[6,7-Difluoro-8-(5-methylthiophen-2-yl)-2,3-diphenylquinoxalin-5-yl]thiophen-2-yl]-7-methyl-9-octylcarbazole
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Frequently Asked Questions

What is the IUPAC name of 2,9-dimethylcarbazole;1-ethyl-3,5-bis(trifluoromethyl)benzene;1-methyl-3,5-bis(trifluoromethyl)benzene;4-methylpyridine;1-methylpyrrolidine;2-methyl-5-thiophen-2-ylthiophene;toluene?
The IUPAC name of 2,9-dimethylcarbazole;1-ethyl-3,5-bis(trifluoromethyl)benzene;1-methyl-3,5-bis(trifluoromethyl)benzene;4-methylpyridine;1-methylpyrrolidine;2-methyl-5-thiophen-2-ylthiophene;toluene (CID 159316625) is 2,9-dimethylcarbazole;1-ethyl-3,5-bis(trifluoromethyl)benzene;1-methyl-3,5-bis(trifluoromethyl)benzene;4-methylpyridine;1-methylpyrrolidine;2-methyl-5-thiophen-2-ylthiophene;toluene.
What is the SMILES notation for 2,9-dimethylcarbazole;1-ethyl-3,5-bis(trifluoromethyl)benzene;1-methyl-3,5-bis(trifluoromethyl)benzene;4-methylpyridine;1-methylpyrrolidine;2-methyl-5-thiophen-2-ylthiophene;toluene?
The canonical SMILES for 2,9-dimethylcarbazole;1-ethyl-3,5-bis(trifluoromethyl)benzene;1-methyl-3,5-bis(trifluoromethyl)benzene;4-methylpyridine;1-methylpyrrolidine;2-methyl-5-thiophen-2-ylthiophene;toluene is CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.CN1CCCC1.Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cc1ccc(-c2cccs2)s1.Cc1ccc2c3ccccc3n(C)c2c1.Cc1ccccc1.Cc1ccncc1.
What is the InChIKey of 2,9-dimethylcarbazole;1-ethyl-3,5-bis(trifluoromethyl)benzene;1-methyl-3,5-bis(trifluoromethyl)benzene;4-methylpyridine;1-methylpyrrolidine;2-methyl-5-thiophen-2-ylthiophene;toluene?
The InChIKey is LDFIMZXADHUHGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N.C10H8F6.C9H6F6.C9H8S2.C7H8.C6H7N.C5H11N/c1-10-7-8-12-11-5-3-4-6-13(11)15(2)14(12)9-10;1-2-6-3-7(9(11,12)13)5-8(4-6)10(14,15)16;1-5-2-6(8(10,11)12)4-7(3-5)9(13,14)15;1-7-4-5-9(11-7)8-3-2-6-10-8;1-7-5-3-2-4-6-7;1-6-2-4-7-5-3-6;1-6-4-2-3-5-6/h3-9H,1-2H3;3-5H,2H2,1H3;2-4H,1H3;2-6H,1H3;2-6H,1H3;2-5H,1H3;2-5H2,1H3.
What are the key properties of 2,9-dimethylcarbazole;1-ethyl-3,5-bis(trifluoromethyl)benzene;1-methyl-3,5-bis(trifluoromethyl)benzene;4-methylpyridine;1-methylpyrrolidine;2-methyl-5-thiophen-2-ylthiophene;toluene?
2,9-dimethylcarbazole;1-ethyl-3,5-bis(trifluoromethyl)benzene;1-methyl-3,5-bis(trifluoromethyl)benzene;4-methylpyridine;1-methylpyrrolidine;2-methyl-5-thiophen-2-ylthiophene;toluene has a molecular weight of 1116.28 g/mol, XLogP of 19.84, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-dimethylcarbazole;1-ethyl-3,5-bis(trifluoromethyl)benzene;1-methyl-3,5-bis(trifluoromethyl)benzene;4-methylpyridine;1-methylpyrrolidine;2-methyl-5-thiophen-2-ylthiophene;toluene is sourced from PubChem (CID 159316625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).