dibenzofuran;dibenzothiophene;9,9-dimethylfluorene;ethane;tetrakis(N'-ethyl-N,N,N'-trimethylmethanediamine);pentakis(9-methylcarbazole)

C168H269N13OS — CID 159478524

IUPACdibenzofuran;dibenzothiophene;9,9-dimethylfluorene;ethane;tetrakis(N'-ethyl-N,N,N'-trimethylmethanediamine);pentakis(9-methylcarbazole)
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC1(C)c2ccccc2-c2ccccc21.CCN(C)CN(C)C.CCN(C)CN(C)C.CCN(C)CN(C)C.CCN(C)CN(C)C.Cn1c2ccccc2c2ccccc21.Cn1c2ccccc2c2ccccc21.Cn1c2ccccc2c2ccccc21.Cn1c2ccccc2c2ccccc21.Cn1c2ccccc2c2ccccc21.c1ccc2c(c1)oc1ccccc12.c1ccc2c(c1)sc1ccccc12
InChIInChI=1S/C15H14.5C13H11N.C12H8O.C12H8S.4C6H16N2.20C2H6/c1-15(2)13-9-5-3-7-11(13)12-8-4-6-10-14(12)15;5*1-14-12-8-4-2-6-10(12)11-7-3-5-9-13(11)14;2*1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;4*1-5-8(4)6-7(2)3;20*1-2/h3-10H,1-2H3;5*2-9H,1H3;2*1-8H;4*5-6H2,1-4H3;20*1-2H3
InChIKeyLWRREGKYMKTVPI-UHFFFAOYSA-N
MW2519.16 g/mol
LogP50.64
Rot. Bonds12

About dibenzofuran;dibenzothiophene;9,9-dimethylfluorene;ethane;tetrakis(N'-ethyl-N,N,N'-trimethylmethanediamine);pentakis(9-methylcarbazole)

dibenzofuran;dibenzothiophene;9,9-dimethylfluorene;ethane;tetrakis(N'-ethyl-N,N,N'-trimethylmethanediamine);pentakis(9-methylcarbazole) (PubChem CID 159478524) has the molecular formula C168H269N13OS and a molecular weight of 2519.16 g/mol. Its IUPAC name is dibenzofuran;dibenzothiophene;9,9-dimethylfluorene;ethane;tetrakis(N'-ethyl-N,N,N'-trimethylmethanediamine);pentakis(9-methylcarbazole).

Molecular Properties

Compound Namedibenzofuran;dibenzothiophene;9,9-dimethylfluorene;ethane;tetrakis(N'-ethyl-N,N,N'-trimethylmethanediamine);pentakis(9-methylcarbazole)
PubChem CID159478524
Molecular FormulaC168H269N13OS
Molecular Weight2519.16 g/mol
Exact Mass2517.11
IUPAC Namedibenzofuran;dibenzothiophene;9,9-dimethylfluorene;ethane;tetrakis(N'-ethyl-N,N,N'-trimethylmethanediamine);pentakis(9-methylcarbazole)
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC1(C)c2ccccc2-c2ccccc21.CCN(C)CN(C)C.CCN(C)CN(C)C.CCN(C)CN(C)C.CCN(C)CN(C)C.Cn1c2ccccc2c2ccccc21.Cn1c2ccccc2c2ccccc21.Cn1c2ccccc2c2ccccc21.Cn1c2ccccc2c2ccccc21.Cn1c2ccccc2c2ccccc21.c1ccc2c(c1)oc1ccccc12.c1ccc2c(c1)sc1ccccc12
InChIInChI=1S/C15H14.5C13H11N.C12H8O.C12H8S.4C6H16N2.20C2H6/c1-15(2)13-9-5-3-7-11(13)12-8-4-6-10-14(12)15;5*1-14-12-8-4-2-6-10(12)11-7-3-5-9-13(11)14;2*1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;4*1-5-8(4)6-7(2)3;20*1-2/h3-10H,1-2H3;5*2-9H,1H3;2*1-8H;4*5-6H2,1-4H3;20*1-2H3
InChIKeyLWRREGKYMKTVPI-UHFFFAOYSA-N
XLogP50.64
TPSA63.71 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms183
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002519.16
LogP ≤ 550.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

dibenzofuran;dibenzothiophene;ethane;9-methylcarbazole;propane
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2-dibenzofuran-3-yl-9-methylcarbazole;3-dibenzofuran-2-yl-9-methylcarbazole;2-dibenzothiophen-3-yl-9-methylcarbazole;3-dibenzothiophen-2-yl-9-methylcarbazole;2-(9,9-dimethylfluoren-2-yl)-9-methylcarbazole;3-(9,9-dimethylfluoren-3-yl)-9-methylcarbazole
CID 157082395
15,25,25-trimethyl-5-thia-15-azaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2(14),3,6,8,10,12,16,18(26),19,21,23-dodecaene
CID 145449904
benzene;bis(1,1'-biphenyl);2-tert-butyl-1,3-benzothiazole;9-tert-butylcarbazole;dibenzofuran;dibenzothiophene;9,9-dimethylfluorene;octakis(2,2-dimethylpropane);ethane;methane;9-methylcarbazole;naphthalene;toluene
CID 163590428
CID 162232952
CID 162232952
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CID 160863641
11-dibenzofuran-2-yl-[1]benzothiolo[3,2-b]carbazole;11-dibenzofuran-3-yl-[1]benzothiolo[3,2-b]carbazole;11-dibenzothiophen-2-yl-[1]benzothiolo[3,2-b]carbazole;11-dibenzothiophen-3-yl-[1]benzothiolo[3,2-b]carbazole;11-(9,9-dimethylfluoren-3-yl)-[1]benzothiolo[3,2-b]carbazole
CID 160576509
bis(dibenzofuran);dibenzothiophene;ethane;9-phenylcarbazole
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1,1'-biphenyl;dibenzofuran;dibenzothiophene;9,9-dimethylfluorene;bis(N,N-diphenylaniline);9,9-diphenylfluorene;ethane;N-methyl-N-phenylaniline;naphthalene;9-phenylcarbazole;pyridine;bis(9-pyridin-3-ylcarbazole);9-pyridin-4-ylcarbazole;toluene
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N-(9,9-dimethylfluoren-2-yl)-N-(35-thiaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.028,36.029,34]heptatriaconta-1(26),2,4,6,8,10,12,14,16,18,20(25),21,23,27,29,31,33,36-octadecaen-22-yl)dibenzofuran-2-amine
CID 130464947

Frequently Asked Questions

What is the IUPAC name of dibenzofuran;dibenzothiophene;9,9-dimethylfluorene;ethane;tetrakis(N'-ethyl-N,N,N'-trimethylmethanediamine);pentakis(9-methylcarbazole)?
The IUPAC name of dibenzofuran;dibenzothiophene;9,9-dimethylfluorene;ethane;tetrakis(N'-ethyl-N,N,N'-trimethylmethanediamine);pentakis(9-methylcarbazole) (CID 159478524) is dibenzofuran;dibenzothiophene;9,9-dimethylfluorene;ethane;tetrakis(N'-ethyl-N,N,N'-trimethylmethanediamine);pentakis(9-methylcarbazole).
What is the SMILES notation for dibenzofuran;dibenzothiophene;9,9-dimethylfluorene;ethane;tetrakis(N'-ethyl-N,N,N'-trimethylmethanediamine);pentakis(9-methylcarbazole)?
The canonical SMILES for dibenzofuran;dibenzothiophene;9,9-dimethylfluorene;ethane;tetrakis(N'-ethyl-N,N,N'-trimethylmethanediamine);pentakis(9-methylcarbazole) is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC1(C)c2ccccc2-c2ccccc21.CCN(C)CN(C)C.CCN(C)CN(C)C.CCN(C)CN(C)C.CCN(C)CN(C)C.Cn1c2ccccc2c2ccccc21.Cn1c2ccccc2c2ccccc21.Cn1c2ccccc2c2ccccc21.Cn1c2ccccc2c2ccccc21.Cn1c2ccccc2c2ccccc21.c1ccc2c(c1)oc1ccccc12.c1ccc2c(c1)sc1ccccc12.
What is the InChIKey of dibenzofuran;dibenzothiophene;9,9-dimethylfluorene;ethane;tetrakis(N'-ethyl-N,N,N'-trimethylmethanediamine);pentakis(9-methylcarbazole)?
The InChIKey is LWRREGKYMKTVPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14.5C13H11N.C12H8O.C12H8S.4C6H16N2.20C2H6/c1-15(2)13-9-5-3-7-11(13)12-8-4-6-10-14(12)15;5*1-14-12-8-4-2-6-10(12)11-7-3-5-9-13(11)14;2*1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;4*1-5-8(4)6-7(2)3;20*1-2/h3-10H,1-2H3;5*2-9H,1H3;2*1-8H;4*5-6H2,1-4H3;20*1-2H3.
What are the key properties of dibenzofuran;dibenzothiophene;9,9-dimethylfluorene;ethane;tetrakis(N'-ethyl-N,N,N'-trimethylmethanediamine);pentakis(9-methylcarbazole)?
dibenzofuran;dibenzothiophene;9,9-dimethylfluorene;ethane;tetrakis(N'-ethyl-N,N,N'-trimethylmethanediamine);pentakis(9-methylcarbazole) has a molecular weight of 2519.16 g/mol, XLogP of 50.64, 12 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzofuran;dibenzothiophene;9,9-dimethylfluorene;ethane;tetrakis(N'-ethyl-N,N,N'-trimethylmethanediamine);pentakis(9-methylcarbazole) is sourced from PubChem (CID 159478524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).