acridine;4H-1,4-benzothiazine;1-benzothiophene;9H-carbazole;dibenzofuran;dibenzothiophene;ethane;4-methyl-1,4-benzothiazine;9-methylcarbazole;1-methylindole;quinoxaline

C124H142N8OS4 — CID 158168978

IUPACacridine;4H-1,4-benzothiazine;1-benzothiophene;9H-carbazole;dibenzofuran;dibenzothiophene;ethane;4-methyl-1,4-benzothiazine;9-methylcarbazole;1-methylindole;quinoxaline
SMILESC1=CSc2ccccc2N1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CN1C=CSc2ccccc21.Cn1c2ccccc2c2ccccc21.Cn1ccc2ccccc21.c1ccc2c(c1)[nH]c1ccccc12.c1ccc2c(c1)oc1ccccc12.c1ccc2c(c1)sc1ccccc12.c1ccc2nc3ccccc3cc2c1.c1ccc2nccnc2c1.c1ccc2sccc2c1
InChIInChI=1S/C13H11N.C13H9N.C12H9N.C12H8O.C12H8S.C9H9NS.C9H9N.C8H6N2.C8H7NS.C8H6S.10C2H6/c1-14-12-8-4-2-6-10(12)11-7-3-5-9-13(11)14;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12;3*1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-10-6-7-11-9-5-3-2-4-8(9)10;1-10-7-6-8-4-2-3-5-9(8)10;2*1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-8-7(3-1)5-6-9-8;10*1-2/h2-9H,1H3;1-9H;1-8,13H;2*1-8H;2-7H,1H3;2-7H,1H3;1-6H;1-6,9H;1-6H;10*1-2H3
InChIKeyFXFFNAAEEYQWJV-UHFFFAOYSA-N
MW1888.82 g/mol
LogP40.03
Rot. Bonds

About acridine;4H-1,4-benzothiazine;1-benzothiophene;9H-carbazole;dibenzofuran;dibenzothiophene;ethane;4-methyl-1,4-benzothiazine;9-methylcarbazole;1-methylindole;quinoxaline

acridine;4H-1,4-benzothiazine;1-benzothiophene;9H-carbazole;dibenzofuran;dibenzothiophene;ethane;4-methyl-1,4-benzothiazine;9-methylcarbazole;1-methylindole;quinoxaline (PubChem CID 158168978) has the molecular formula C124H142N8OS4 and a molecular weight of 1888.82 g/mol. Its IUPAC name is acridine;4H-1,4-benzothiazine;1-benzothiophene;9H-carbazole;dibenzofuran;dibenzothiophene;ethane;4-methyl-1,4-benzothiazine;9-methylcarbazole;1-methylindole;quinoxaline.

Molecular Properties

Compound Nameacridine;4H-1,4-benzothiazine;1-benzothiophene;9H-carbazole;dibenzofuran;dibenzothiophene;ethane;4-methyl-1,4-benzothiazine;9-methylcarbazole;1-methylindole;quinoxaline
PubChem CID158168978
Molecular FormulaC124H142N8OS4
Molecular Weight1888.82 g/mol
Exact Mass1887.02
IUPAC Nameacridine;4H-1,4-benzothiazine;1-benzothiophene;9H-carbazole;dibenzofuran;dibenzothiophene;ethane;4-methyl-1,4-benzothiazine;9-methylcarbazole;1-methylindole;quinoxaline
SMILESC1=CSc2ccccc2N1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CN1C=CSc2ccccc21.Cn1c2ccccc2c2ccccc21.Cn1ccc2ccccc21.c1ccc2c(c1)[nH]c1ccccc12.c1ccc2c(c1)oc1ccccc12.c1ccc2c(c1)sc1ccccc12.c1ccc2nc3ccccc3cc2c1.c1ccc2nccnc2c1.c1ccc2sccc2c1
InChIInChI=1S/C13H11N.C13H9N.C12H9N.C12H8O.C12H8S.C9H9NS.C9H9N.C8H6N2.C8H7NS.C8H6S.10C2H6/c1-14-12-8-4-2-6-10(12)11-7-3-5-9-13(11)14;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12;3*1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-10-6-7-11-9-5-3-2-4-8(9)10;1-10-7-6-8-4-2-3-5-9(8)10;2*1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-8-7(3-1)5-6-9-8;10*1-2/h2-9H,1H3;1-9H;1-8,13H;2*1-8H;2-7H,1H3;2-7H,1H3;1-6H;1-6,9H;1-6H;10*1-2H3
InChIKeyFXFFNAAEEYQWJV-UHFFFAOYSA-N
XLogP40.03
TPSA92.73 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms137
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001888.82
LogP ≤ 540.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze acridine;4H-1,4-benzothiazine;1-benzothiophene;9H-carbazole;dibenzofuran;dibenzothiophene;ethane;4-methyl-1,4-benzothiazine;9-methylcarbazole;1-methylindole;quinoxaline with MolForge

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Related Compounds

[7-[Bis(4-fluorophenyl)-methylidene-lambda5-phosphanyl]dibenzofuran-3-yl]-bis(4-fluorophenyl)-methylidene-lambda5-phosphane;[7-[bis(4-fluorophenyl)-methylidene-lambda5-phosphanyl]-9-phenylcarbazol-2-yl]-bis(4-fluorophenyl)-methylidene-lambda5-phosphane;[6-[5-[bis(4-fluorophenyl)-methylidene-lambda5-phosphanyl]-2-pyridinyl]-3-pyridinyl]-bis(4-fluorophenyl)-methylidene-lambda5-phosphane;methylidene-[7-[methylidene-bis(4-methylphenyl)-lambda5-phosphanyl]dibenzothiophen-3-yl]-bis[4-(trifluoromethyl)phenyl]-lambda5-phosphane;methylidene-[7-[methylidene-bis(4-methylphenyl)-lambda5-phosphanyl]-9-phenylcarbazol-2-yl]-bis[4-(trifluoromethyl)phenyl]-lambda5-phosphane
CID 157655597
2-(5-dibenzofuran-4-yl-1H-indol-3-yl)ethanamine;2-(5-thiophen-2-yl-1H-indol-3-yl)ethanamine;2-[5-[3-(trifluoromethyl)phenyl]-1H-indol-3-yl]ethanamine;trihydrochloride
CID 160348180
1-benzofuran;1,3-benzothiazole;1-benzothiophene;1H-indole;2H-isoindole
CID 69494068
2-[[2-[2-[2-[2-[4-(furan-2-yl)-3-thiophen-2-yl-1H-pyrrol-2-yl]-3-pyridinyl]-1H-indol-3-yl]-1-benzofuran-3-yl]phenyl]sulfanyl-phenylmethyl]-3-isoquinolin-1-ylquinoline
CID 91399156
2-dibenzofuran-2-yl-6-quinoxalin-2-yl-5H-[1]benzothiolo[3,2-c]carbazole
CID 118616195
5-[8-(1-Benzothiophen-2-yl)dibenzofuran-2-yl]-1-methylindole;2,8-bis(5-thiophen-2-ylthiophen-2-yl)dibenzofuran
CID 123292338
1-(furan-2-yl)-2-[3-(1-methylpyrrolidin-3-yl)-1H-indol-5-yl]ethanimine;4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]-N,N-dimethylcyclohexan-1-amine;4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]-N,N-dimethylcyclohex-3-en-1-amine
CID 123653830
2-[3-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-5-yl]-1-(furan-2-yl)ethanimine;2-[3-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-5-yl]-1-thiophen-2-ylethanimine;2-[3-(1-azabicyclo[2.2.2]oct-2-en-3-yl)-1H-indol-5-yl]-1-thiophen-2-ylethanimine
CID 123724688
9-(4-Thiophen-2-ylphenyl)-6-[5-[9-(4-thiophen-2-ylphenyl)pyrido[3,4-b]indol-6-yl]furan-2-yl]pyrido[3,4-b]indole
CID 124192632
5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-3-(1H-indol-2-yl)-1-(2H-isoindol-1-yl)isoquinoline
CID 140968611
1-[2-(1-benzofuran-2-yl)-3-(1-benzothiophen-2-yl)-5-(2,3-dihydroindol-1-yl)-4-(1H-indol-2-yl)-6-quinolin-2-ylphenyl]isoquinoline
CID 140981088
4-[2-(1-benzofuran-2-yl)-4-(1H-indol-2-yl)-6-piperazin-1-yl-5-pyridin-2-yl-3-quinolin-2-yl-1-benzothiophen-7-yl]thiomorpholine
CID 141050920

Frequently Asked Questions

What is the IUPAC name of acridine;4H-1,4-benzothiazine;1-benzothiophene;9H-carbazole;dibenzofuran;dibenzothiophene;ethane;4-methyl-1,4-benzothiazine;9-methylcarbazole;1-methylindole;quinoxaline?
The IUPAC name of acridine;4H-1,4-benzothiazine;1-benzothiophene;9H-carbazole;dibenzofuran;dibenzothiophene;ethane;4-methyl-1,4-benzothiazine;9-methylcarbazole;1-methylindole;quinoxaline (CID 158168978) is acridine;4H-1,4-benzothiazine;1-benzothiophene;9H-carbazole;dibenzofuran;dibenzothiophene;ethane;4-methyl-1,4-benzothiazine;9-methylcarbazole;1-methylindole;quinoxaline.
What is the SMILES notation for acridine;4H-1,4-benzothiazine;1-benzothiophene;9H-carbazole;dibenzofuran;dibenzothiophene;ethane;4-methyl-1,4-benzothiazine;9-methylcarbazole;1-methylindole;quinoxaline?
The canonical SMILES for acridine;4H-1,4-benzothiazine;1-benzothiophene;9H-carbazole;dibenzofuran;dibenzothiophene;ethane;4-methyl-1,4-benzothiazine;9-methylcarbazole;1-methylindole;quinoxaline is C1=CSc2ccccc2N1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CN1C=CSc2ccccc21.Cn1c2ccccc2c2ccccc21.Cn1ccc2ccccc21.c1ccc2c(c1)[nH]c1ccccc12.c1ccc2c(c1)oc1ccccc12.c1ccc2c(c1)sc1ccccc12.c1ccc2nc3ccccc3cc2c1.c1ccc2nccnc2c1.c1ccc2sccc2c1.
What is the InChIKey of acridine;4H-1,4-benzothiazine;1-benzothiophene;9H-carbazole;dibenzofuran;dibenzothiophene;ethane;4-methyl-1,4-benzothiazine;9-methylcarbazole;1-methylindole;quinoxaline?
The InChIKey is FXFFNAAEEYQWJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N.C13H9N.C12H9N.C12H8O.C12H8S.C9H9NS.C9H9N.C8H6N2.C8H7NS.C8H6S.10C2H6/c1-14-12-8-4-2-6-10(12)11-7-3-5-9-13(11)14;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12;3*1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-10-6-7-11-9-5-3-2-4-8(9)10;1-10-7-6-8-4-2-3-5-9(8)10;2*1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-8-7(3-1)5-6-9-8;10*1-2/h2-9H,1H3;1-9H;1-8,13H;2*1-8H;2-7H,1H3;2-7H,1H3;1-6H;1-6,9H;1-6H;10*1-2H3.
What are the key properties of acridine;4H-1,4-benzothiazine;1-benzothiophene;9H-carbazole;dibenzofuran;dibenzothiophene;ethane;4-methyl-1,4-benzothiazine;9-methylcarbazole;1-methylindole;quinoxaline?
acridine;4H-1,4-benzothiazine;1-benzothiophene;9H-carbazole;dibenzofuran;dibenzothiophene;ethane;4-methyl-1,4-benzothiazine;9-methylcarbazole;1-methylindole;quinoxaline has a molecular weight of 1888.82 g/mol, XLogP of 40.03, 0 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for acridine;4H-1,4-benzothiazine;1-benzothiophene;9H-carbazole;dibenzofuran;dibenzothiophene;ethane;4-methyl-1,4-benzothiazine;9-methylcarbazole;1-methylindole;quinoxaline is sourced from PubChem (CID 158168978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).