dibenzothiophene;ethane;tris(2-methyl-1-phenylbenzimidazole);phenanthrene

C98H144N6S — CID 157228707

IUPACdibenzothiophene;ethane;tris(2-methyl-1-phenylbenzimidazole);phenanthrene
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1nc2ccccc2n1-c1ccccc1.Cc1nc2ccccc2n1-c1ccccc1.Cc1nc2ccccc2n1-c1ccccc1.c1ccc2c(c1)ccc1ccccc12.c1ccc2c(c1)sc1ccccc12
InChIInChI=1S/3C14H12N2.C14H10.C12H8S.15C2H6/c3*1-11-15-13-9-5-6-10-14(13)16(11)12-7-3-2-4-8-12;1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;15*1-2/h3*2-10H,1H3;1-10H;1-8H;15*1-2H3
InChIKeyATVXXVFKTKEZCA-UHFFFAOYSA-N
MW1438.34 g/mol
LogP33.44
Rot. Bonds3

About dibenzothiophene;ethane;tris(2-methyl-1-phenylbenzimidazole);phenanthrene

dibenzothiophene;ethane;tris(2-methyl-1-phenylbenzimidazole);phenanthrene (PubChem CID 157228707) has the molecular formula C98H144N6S and a molecular weight of 1438.34 g/mol. Its IUPAC name is dibenzothiophene;ethane;tris(2-methyl-1-phenylbenzimidazole);phenanthrene.

Molecular Properties

Compound Namedibenzothiophene;ethane;tris(2-methyl-1-phenylbenzimidazole);phenanthrene
PubChem CID157228707
Molecular FormulaC98H144N6S
Molecular Weight1438.34 g/mol
Exact Mass1437.12
IUPAC Namedibenzothiophene;ethane;tris(2-methyl-1-phenylbenzimidazole);phenanthrene
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1nc2ccccc2n1-c1ccccc1.Cc1nc2ccccc2n1-c1ccccc1.Cc1nc2ccccc2n1-c1ccccc1.c1ccc2c(c1)ccc1ccccc12.c1ccc2c(c1)sc1ccccc12
InChIInChI=1S/3C14H12N2.C14H10.C12H8S.15C2H6/c3*1-11-15-13-9-5-6-10-14(13)16(11)12-7-3-2-4-8-12;1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;15*1-2/h3*2-10H,1H3;1-10H;1-8H;15*1-2H3
InChIKeyATVXXVFKTKEZCA-UHFFFAOYSA-N
XLogP33.44
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms105
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001438.34
LogP ≤ 533.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(10-dibenzothiophen-2-ylanthracen-9-yl)-2-methylbenzimidazole
CID 170236799
12-(1-phenylbenzimidazol-2-yl)-15-thia-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene
CID 118503148
2-methyl-1-[4-[10-[4-(4-phenylphenyl)phenyl]anthracen-9-yl]phenyl]benzimidazole
CID 87412320
1-[4-(10-dibenzothiophen-2-ylanthracen-9-yl)phenyl]-2-(trideuteriomethyl)benzimidazole
CID 169071972
dibenzothiophene;9-phenylcarbazole
CID 142415981
1-[3-(10-dibenzothiophen-1-yl-3-phenylanthracen-9-yl)phenyl]-2-methylbenzimidazole
CID 170236586
1-[4-(10-dibenzothiophen-3-ylanthracen-9-yl)phenyl]-6-[3-[1-[4-(10-dibenzothiophen-3-ylanthracen-9-yl)phenyl]benzimidazol-2-yl]phenyl]-2-methylbenzimidazole
CID 139519800
1-[4-[4-(10-dibenzothiophen-2-ylanthracen-9-yl)phenyl]phenyl]-2-ethylbenzimidazole
CID 170236754
2-(2-methylbenzimidazol-1-yl)-1,3-benzothiazole
CID 79753561
11-(1-naphthalen-2-ylbenzimidazol-2-yl)-[1]benzothiolo[3,2-b]carbazole
CID 118502874
1-[4-[10-(3,5-diphenylphenyl)anthracen-9-yl]phenyl]-2-methylbenzimidazole
CID 58898414
2-methyl-1-[4-(10-phenanthren-9-ylanthracen-9-yl)phenyl]benzimidazole
CID 58898396

Frequently Asked Questions

What is the IUPAC name of dibenzothiophene;ethane;tris(2-methyl-1-phenylbenzimidazole);phenanthrene?
The IUPAC name of dibenzothiophene;ethane;tris(2-methyl-1-phenylbenzimidazole);phenanthrene (CID 157228707) is dibenzothiophene;ethane;tris(2-methyl-1-phenylbenzimidazole);phenanthrene.
What is the SMILES notation for dibenzothiophene;ethane;tris(2-methyl-1-phenylbenzimidazole);phenanthrene?
The canonical SMILES for dibenzothiophene;ethane;tris(2-methyl-1-phenylbenzimidazole);phenanthrene is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1nc2ccccc2n1-c1ccccc1.Cc1nc2ccccc2n1-c1ccccc1.Cc1nc2ccccc2n1-c1ccccc1.c1ccc2c(c1)ccc1ccccc12.c1ccc2c(c1)sc1ccccc12.
What is the InChIKey of dibenzothiophene;ethane;tris(2-methyl-1-phenylbenzimidazole);phenanthrene?
The InChIKey is ATVXXVFKTKEZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/3C14H12N2.C14H10.C12H8S.15C2H6/c3*1-11-15-13-9-5-6-10-14(13)16(11)12-7-3-2-4-8-12;1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;15*1-2/h3*2-10H,1H3;1-10H;1-8H;15*1-2H3.
What are the key properties of dibenzothiophene;ethane;tris(2-methyl-1-phenylbenzimidazole);phenanthrene?
dibenzothiophene;ethane;tris(2-methyl-1-phenylbenzimidazole);phenanthrene has a molecular weight of 1438.34 g/mol, XLogP of 33.44, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzothiophene;ethane;tris(2-methyl-1-phenylbenzimidazole);phenanthrene is sourced from PubChem (CID 157228707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).