3,9-dimethylcarbazole;2,5-dimethylfuran;1,3-dimethylisoquinoline;2,7-dimethylphenanthrene;4,6-dimethylpyrimidine;2,4-dimethylquinazoline;2,4-dimethylquinoline;2,5-dimethylthiophene;ethane;2,4,6-trimethyl-1,3,5-triazine

C106H152N10OS — CID 157238503

IUPAC3,9-dimethylcarbazole;2,5-dimethylfuran;1,3-dimethylisoquinoline;2,7-dimethylphenanthrene;4,6-dimethylpyrimidine;2,4-dimethylquinazoline;2,4-dimethylquinoline;2,5-dimethylthiophene;ethane;2,4,6-trimethyl-1,3,5-triazine
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1cc(C)c2ccccc2n1.Cc1cc(C)ncn1.Cc1cc2ccccc2c(C)n1.Cc1ccc(C)o1.Cc1ccc(C)s1.Cc1ccc2c(c1)c1ccccc1n2C.Cc1ccc2c(ccc3cc(C)ccc32)c1.Cc1nc(C)c2ccccc2n1.Cc1nc(C)nc(C)n1
InChIInChI=1S/C16H14.C14H13N.2C11H11N.C10H10N2.C6H9N3.C6H8N2.C6H8O.C6H8S.10C2H6/c1-11-3-7-15-13(9-11)5-6-14-10-12(2)4-8-16(14)15;1-10-7-8-14-12(9-10)11-5-3-4-6-13(11)15(14)2;1-8-7-10-5-3-4-6-11(10)9(2)12-8;1-8-7-9(2)12-11-6-4-3-5-10(8)11;1-7-9-5-3-4-6-10(9)12-8(2)11-7;1-4-7-5(2)9-6(3)8-4;1-5-3-6(2)8-4-7-5;2*1-5-3-4-6(2)7-5;10*1-2/h3-10H,1-2H3;3-9H,1-2H3;2*3-7H,1-2H3;3-6H,1-2H3;1-3H3;3-4H,1-2H3;2*3-4H,1-2H3;10*1-2H3
InChIKeyAUXUWIUSSVYWCU-UHFFFAOYSA-N
MW1614.52 g/mol
LogP32.61
Rot. Bonds

About 3,9-dimethylcarbazole;2,5-dimethylfuran;1,3-dimethylisoquinoline;2,7-dimethylphenanthrene;4,6-dimethylpyrimidine;2,4-dimethylquinazoline;2,4-dimethylquinoline;2,5-dimethylthiophene;ethane;2,4,6-trimethyl-1,3,5-triazine

3,9-dimethylcarbazole;2,5-dimethylfuran;1,3-dimethylisoquinoline;2,7-dimethylphenanthrene;4,6-dimethylpyrimidine;2,4-dimethylquinazoline;2,4-dimethylquinoline;2,5-dimethylthiophene;ethane;2,4,6-trimethyl-1,3,5-triazine (PubChem CID 157238503) has the molecular formula C106H152N10OS and a molecular weight of 1614.52 g/mol. Its IUPAC name is 3,9-dimethylcarbazole;2,5-dimethylfuran;1,3-dimethylisoquinoline;2,7-dimethylphenanthrene;4,6-dimethylpyrimidine;2,4-dimethylquinazoline;2,4-dimethylquinoline;2,5-dimethylthiophene;ethane;2,4,6-trimethyl-1,3,5-triazine.

Molecular Properties

Compound Name3,9-dimethylcarbazole;2,5-dimethylfuran;1,3-dimethylisoquinoline;2,7-dimethylphenanthrene;4,6-dimethylpyrimidine;2,4-dimethylquinazoline;2,4-dimethylquinoline;2,5-dimethylthiophene;ethane;2,4,6-trimethyl-1,3,5-triazine
PubChem CID157238503
Molecular FormulaC106H152N10OS
Molecular Weight1614.52 g/mol
Exact Mass1613.19
IUPAC Name3,9-dimethylcarbazole;2,5-dimethylfuran;1,3-dimethylisoquinoline;2,7-dimethylphenanthrene;4,6-dimethylpyrimidine;2,4-dimethylquinazoline;2,4-dimethylquinoline;2,5-dimethylthiophene;ethane;2,4,6-trimethyl-1,3,5-triazine
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1cc(C)c2ccccc2n1.Cc1cc(C)ncn1.Cc1cc2ccccc2c(C)n1.Cc1ccc(C)o1.Cc1ccc(C)s1.Cc1ccc2c(c1)c1ccccc1n2C.Cc1ccc2c(ccc3cc(C)ccc32)c1.Cc1nc(C)c2ccccc2n1.Cc1nc(C)nc(C)n1
InChIInChI=1S/C16H14.C14H13N.2C11H11N.C10H10N2.C6H9N3.C6H8N2.C6H8O.C6H8S.10C2H6/c1-11-3-7-15-13(9-11)5-6-14-10-12(2)4-8-16(14)15;1-10-7-8-14-12(9-10)11-5-3-4-6-13(11)15(14)2;1-8-7-10-5-3-4-6-11(10)9(2)12-8;1-8-7-9(2)12-11-6-4-3-5-10(8)11;1-7-9-5-3-4-6-10(9)12-8(2)11-7;1-4-7-5(2)9-6(3)8-4;1-5-3-6(2)8-4-7-5;2*1-5-3-4-6(2)7-5;10*1-2/h3-10H,1-2H3;3-9H,1-2H3;2*3-7H,1-2H3;3-6H,1-2H3;1-3H3;3-4H,1-2H3;2*3-4H,1-2H3;10*1-2H3
InChIKeyAUXUWIUSSVYWCU-UHFFFAOYSA-N
XLogP32.61
TPSA134.08 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001614.52
LogP ≤ 532.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 3,9-dimethylcarbazole;2,5-dimethylfuran;1,3-dimethylisoquinoline;2,7-dimethylphenanthrene;4,6-dimethylpyrimidine;2,4-dimethylquinazoline;2,4-dimethylquinoline;2,5-dimethylthiophene;ethane;2,4,6-trimethyl-1,3,5-triazine with MolForge

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Related Compounds

1-Tert-butyl-4-propan-2-ylbenzene;1,2-dimethyl-4-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylbenzene;1,2-diphenyl-4-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-isocyano-4-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;9-phenyl-3-propan-2-ylcarbazole;2-propan-2-ylanthracene;2-propan-2-ylfuran;2-propan-2-ylpyrazine;3-propan-2-ylpyridazine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylpyrimidine;2-propan-2-ylquinoline;8-propan-2-ylquinoline;2-propan-2-ylthiophene;2-propan-2-yl-1,3,5-triazine;1-propan-2-yl-4-(trifluoromethyl)benzene;1,2,4,5-tetramethyl-3-propan-2-ylbenzene;1,2,3-trimethyl-5-propan-2-ylbenzene;trimethyl-(4-propan-2-ylphenyl)silane
CID 162115337
Benzene;benzonitrile;1,1'-biphenyl;tetrakis(tert-butylbenzene);9-tert-butylcarbazole;dibenzofuran;dibenzothiophene;9,9-dimethylfluorene;hexadecakis(2,2-dimethylpropane);fluorobenzene;4-methylpyridine;2-methylpyrimidine;naphthalene;phenanthrene;bis(pyridine);bis(pyrimidine);toluene;trifluoromethylbenzene
CID 164951135
2-Dibenzofuran-2-yl-5-[4-(4-naphthalen-1-ylphenyl)quinazolin-2-yl]-[1]benzothiolo[3,2-c]carbazole
CID 67701965
2-Dibenzofuran-4-yl-5-[4-[4-(4-phenylphenyl)phenyl]quinazolin-2-yl]-[1]benzothiolo[3,2-c]carbazole
CID 68016134
5-[4-[4-(4-Cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]quinazolin-2-yl]-2-dibenzofuran-4-yl-5a,12b-dihydro-[1]benzothiolo[3,2-c]carbazole
CID 88556575
3-Dibenzofuran-4-yl-12-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)quinazolin-2-yl]phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 89988390
9-[4-[2-(4-Dibenzofuran-4-ylphenyl)-6-(4-dibenzothiophen-2-ylphenyl)pyrimidin-4-yl]phenyl]carbazole
CID 117659730
10-Dibenzofuran-4-yl-5-(3-phenylphenyl)-3-pyrimidin-2-yl-[1]benzothiolo[3,2-c]carbazole
CID 117723817
3-(4-Dibenzofuran-4-ylphenyl)-6-[6-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-4-yl]-9-phenylcarbazole
CID 118020146
12-(4-Dibenzofuran-3-yl-6-phenylpyrimidin-2-yl)-9-phenyl-23-thia-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene
CID 118375918
4-[3-[8-[3-[4,6-Bis(4-phenylpyrimidin-2-yl)-8-(2-pyridin-2-yl-3-pyridinyl)dibenzofuran-2-yl]phenyl]-[1]benzothiolo[3,2-b][1]benzothiol-3-yl]phenyl]-8-[2-methyl-3-(2-methyl-3-pyrazin-2-ylphenyl)phenyl]-12-(2-pyrazin-2-yl-3-pyridinyl)-5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
CID 118446292
2-[9-[4-(5-Methyl-2,6-diphenylpyrimidin-4-yl)phenyl]dibenzofuran-2-yl]-5-phenyl-[1]benzothiolo[3,2-c]carbazole
CID 118507790

Frequently Asked Questions

What is the IUPAC name of 3,9-dimethylcarbazole;2,5-dimethylfuran;1,3-dimethylisoquinoline;2,7-dimethylphenanthrene;4,6-dimethylpyrimidine;2,4-dimethylquinazoline;2,4-dimethylquinoline;2,5-dimethylthiophene;ethane;2,4,6-trimethyl-1,3,5-triazine?
The IUPAC name of 3,9-dimethylcarbazole;2,5-dimethylfuran;1,3-dimethylisoquinoline;2,7-dimethylphenanthrene;4,6-dimethylpyrimidine;2,4-dimethylquinazoline;2,4-dimethylquinoline;2,5-dimethylthiophene;ethane;2,4,6-trimethyl-1,3,5-triazine (CID 157238503) is 3,9-dimethylcarbazole;2,5-dimethylfuran;1,3-dimethylisoquinoline;2,7-dimethylphenanthrene;4,6-dimethylpyrimidine;2,4-dimethylquinazoline;2,4-dimethylquinoline;2,5-dimethylthiophene;ethane;2,4,6-trimethyl-1,3,5-triazine.
What is the SMILES notation for 3,9-dimethylcarbazole;2,5-dimethylfuran;1,3-dimethylisoquinoline;2,7-dimethylphenanthrene;4,6-dimethylpyrimidine;2,4-dimethylquinazoline;2,4-dimethylquinoline;2,5-dimethylthiophene;ethane;2,4,6-trimethyl-1,3,5-triazine?
The canonical SMILES for 3,9-dimethylcarbazole;2,5-dimethylfuran;1,3-dimethylisoquinoline;2,7-dimethylphenanthrene;4,6-dimethylpyrimidine;2,4-dimethylquinazoline;2,4-dimethylquinoline;2,5-dimethylthiophene;ethane;2,4,6-trimethyl-1,3,5-triazine is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1cc(C)c2ccccc2n1.Cc1cc(C)ncn1.Cc1cc2ccccc2c(C)n1.Cc1ccc(C)o1.Cc1ccc(C)s1.Cc1ccc2c(c1)c1ccccc1n2C.Cc1ccc2c(ccc3cc(C)ccc32)c1.Cc1nc(C)c2ccccc2n1.Cc1nc(C)nc(C)n1.
What is the InChIKey of 3,9-dimethylcarbazole;2,5-dimethylfuran;1,3-dimethylisoquinoline;2,7-dimethylphenanthrene;4,6-dimethylpyrimidine;2,4-dimethylquinazoline;2,4-dimethylquinoline;2,5-dimethylthiophene;ethane;2,4,6-trimethyl-1,3,5-triazine?
The InChIKey is AUXUWIUSSVYWCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14.C14H13N.2C11H11N.C10H10N2.C6H9N3.C6H8N2.C6H8O.C6H8S.10C2H6/c1-11-3-7-15-13(9-11)5-6-14-10-12(2)4-8-16(14)15;1-10-7-8-14-12(9-10)11-5-3-4-6-13(11)15(14)2;1-8-7-10-5-3-4-6-11(10)9(2)12-8;1-8-7-9(2)12-11-6-4-3-5-10(8)11;1-7-9-5-3-4-6-10(9)12-8(2)11-7;1-4-7-5(2)9-6(3)8-4;1-5-3-6(2)8-4-7-5;2*1-5-3-4-6(2)7-5;10*1-2/h3-10H,1-2H3;3-9H,1-2H3;2*3-7H,1-2H3;3-6H,1-2H3;1-3H3;3-4H,1-2H3;2*3-4H,1-2H3;10*1-2H3.
What are the key properties of 3,9-dimethylcarbazole;2,5-dimethylfuran;1,3-dimethylisoquinoline;2,7-dimethylphenanthrene;4,6-dimethylpyrimidine;2,4-dimethylquinazoline;2,4-dimethylquinoline;2,5-dimethylthiophene;ethane;2,4,6-trimethyl-1,3,5-triazine?
3,9-dimethylcarbazole;2,5-dimethylfuran;1,3-dimethylisoquinoline;2,7-dimethylphenanthrene;4,6-dimethylpyrimidine;2,4-dimethylquinazoline;2,4-dimethylquinoline;2,5-dimethylthiophene;ethane;2,4,6-trimethyl-1,3,5-triazine has a molecular weight of 1614.52 g/mol, XLogP of 32.61, 0 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-dimethylcarbazole;2,5-dimethylfuran;1,3-dimethylisoquinoline;2,7-dimethylphenanthrene;4,6-dimethylpyrimidine;2,4-dimethylquinazoline;2,4-dimethylquinoline;2,5-dimethylthiophene;ethane;2,4,6-trimethyl-1,3,5-triazine is sourced from PubChem (CID 157238503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).