1,3-dimethylnaphthalene;9-methylcarbazole;2-methylfuran;3-methylfuran;2-methylthiophene;3-methylthiophene;1,2,3-trimethylbenzene

C54H59NO2S2 — CID 158752968

IUPAC1,3-dimethylnaphthalene;9-methylcarbazole;2-methylfuran;3-methylfuran;2-methylthiophene;3-methylthiophene;1,2,3-trimethylbenzene
SMILESCc1cc(C)c2ccccc2c1.Cc1cccc(C)c1C.Cc1ccco1.Cc1cccs1.Cc1ccoc1.Cc1ccsc1.Cn1c2ccccc2c2ccccc21
InChIInChI=1S/C13H11N.C12H12.C9H12.2C5H6O.2C5H6S/c1-14-12-8-4-2-6-10(12)11-7-3-5-9-13(11)14;1-9-7-10(2)12-6-4-3-5-11(12)8-9;1-7-5-4-6-8(2)9(7)3;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;3-8H,1-2H3;4-6H,1-3H3;4*2-4H,1H3
InChIKeyINSBKAINXSXZEJ-UHFFFAOYSA-N
MW818.21 g/mol
LogP16.69
Rot. Bonds

About 1,3-dimethylnaphthalene;9-methylcarbazole;2-methylfuran;3-methylfuran;2-methylthiophene;3-methylthiophene;1,2,3-trimethylbenzene

1,3-dimethylnaphthalene;9-methylcarbazole;2-methylfuran;3-methylfuran;2-methylthiophene;3-methylthiophene;1,2,3-trimethylbenzene (PubChem CID 158752968) has the molecular formula C54H59NO2S2 and a molecular weight of 818.21 g/mol. Its IUPAC name is 1,3-dimethylnaphthalene;9-methylcarbazole;2-methylfuran;3-methylfuran;2-methylthiophene;3-methylthiophene;1,2,3-trimethylbenzene.

Molecular Properties

Compound Name1,3-dimethylnaphthalene;9-methylcarbazole;2-methylfuran;3-methylfuran;2-methylthiophene;3-methylthiophene;1,2,3-trimethylbenzene
PubChem CID158752968
Molecular FormulaC54H59NO2S2
Molecular Weight818.21 g/mol
Exact Mass817.40
IUPAC Name1,3-dimethylnaphthalene;9-methylcarbazole;2-methylfuran;3-methylfuran;2-methylthiophene;3-methylthiophene;1,2,3-trimethylbenzene
SMILESCc1cc(C)c2ccccc2c1.Cc1cccc(C)c1C.Cc1ccco1.Cc1cccs1.Cc1ccoc1.Cc1ccsc1.Cn1c2ccccc2c2ccccc21
InChIInChI=1S/C13H11N.C12H12.C9H12.2C5H6O.2C5H6S/c1-14-12-8-4-2-6-10(12)11-7-3-5-9-13(11)14;1-9-7-10(2)12-6-4-3-5-11(12)8-9;1-7-5-4-6-8(2)9(7)3;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;3-8H,1-2H3;4-6H,1-3H3;4*2-4H,1H3
InChIKeyINSBKAINXSXZEJ-UHFFFAOYSA-N
XLogP16.69
TPSA31.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.21
LogP ≤ 516.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[[[11-(2-Ethylhexyl)-5-[(2-methylphenyl)methyl]benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] thiophene-2-carboxylate
CID 123229889
[(E)-[[11-[2-(chlorosulfanylmethyl)heptyl]-5-(2-methylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3-trifluorobutoxy)phenyl]methylidene]amino] thiophene-2-carboxylate
CID 145152140
[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
9-[3-[3-Carbazol-9-yl-5-(6-dibenzothiophen-4-yldibenzofuran-2-yl)phenyl]-5-(6-dibenzothiophen-4-yldibenzofuran-2-yl)phenyl]carbazole
CID 58059072
6-dibenzofuran-2-yl-N-(4-dibenzothiophen-2-ylphenyl)-4,8-bis[2-(4-methylphenyl)ethyl]-N-[4-(9-phenylcarbazol-3-yl)phenyl]naphthalen-2-amine
CID 58113333
3-[9-(4-Dibenzofuran-4-ylphenyl)carbazol-3-yl]-9-(4-dibenzothiophen-4-ylphenyl)carbazole
CID 58511011
5-[5-[5-[9-Ethyl-6-(4-hexoxyphenyl)carbazol-3-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophene-2-carbaldehyde
CID 59403659
9-Phenyl-1-[5-[5-(9-phenylcarbazol-1-yl)furan-2-yl]thiophen-2-yl]carbazole
CID 71127190
9-[3-(8-Carbazol-9-yldibenzothiophen-2-yl)-5-(furan-2-yl)phenyl]carbazole
CID 71278013
3-Dibenzofuran-2-yl-6-dibenzothiophen-2-yl-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole
CID 87916558
3-Dibenzofuran-2-yl-6-dibenzothiophen-2-yl-9-[3-(10-phenylanthracen-9-yl)phenyl]carbazole
CID 87916583

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethylnaphthalene;9-methylcarbazole;2-methylfuran;3-methylfuran;2-methylthiophene;3-methylthiophene;1,2,3-trimethylbenzene?
The IUPAC name of 1,3-dimethylnaphthalene;9-methylcarbazole;2-methylfuran;3-methylfuran;2-methylthiophene;3-methylthiophene;1,2,3-trimethylbenzene (CID 158752968) is 1,3-dimethylnaphthalene;9-methylcarbazole;2-methylfuran;3-methylfuran;2-methylthiophene;3-methylthiophene;1,2,3-trimethylbenzene.
What is the SMILES notation for 1,3-dimethylnaphthalene;9-methylcarbazole;2-methylfuran;3-methylfuran;2-methylthiophene;3-methylthiophene;1,2,3-trimethylbenzene?
The canonical SMILES for 1,3-dimethylnaphthalene;9-methylcarbazole;2-methylfuran;3-methylfuran;2-methylthiophene;3-methylthiophene;1,2,3-trimethylbenzene is Cc1cc(C)c2ccccc2c1.Cc1cccc(C)c1C.Cc1ccco1.Cc1cccs1.Cc1ccoc1.Cc1ccsc1.Cn1c2ccccc2c2ccccc21.
What is the InChIKey of 1,3-dimethylnaphthalene;9-methylcarbazole;2-methylfuran;3-methylfuran;2-methylthiophene;3-methylthiophene;1,2,3-trimethylbenzene?
The InChIKey is INSBKAINXSXZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N.C12H12.C9H12.2C5H6O.2C5H6S/c1-14-12-8-4-2-6-10(12)11-7-3-5-9-13(11)14;1-9-7-10(2)12-6-4-3-5-11(12)8-9;1-7-5-4-6-8(2)9(7)3;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;3-8H,1-2H3;4-6H,1-3H3;4*2-4H,1H3.
What are the key properties of 1,3-dimethylnaphthalene;9-methylcarbazole;2-methylfuran;3-methylfuran;2-methylthiophene;3-methylthiophene;1,2,3-trimethylbenzene?
1,3-dimethylnaphthalene;9-methylcarbazole;2-methylfuran;3-methylfuran;2-methylthiophene;3-methylthiophene;1,2,3-trimethylbenzene has a molecular weight of 818.21 g/mol, XLogP of 16.69, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethylnaphthalene;9-methylcarbazole;2-methylfuran;3-methylfuran;2-methylthiophene;3-methylthiophene;1,2,3-trimethylbenzene is sourced from PubChem (CID 158752968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).