dibenzothiophene;9,10-dimethylphenanthrene;3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene

C36H26S4 — CID 145347991

IUPACdibenzothiophene;9,10-dimethylphenanthrene;3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
SMILESCc1c(C)c2ccccc2c2ccccc12.c1cc2sc3ccsc3c2s1.c1ccc2c(c1)sc1ccccc12
InChIInChI=1S/C16H14.C12H8S.C8H4S3/c1-11-12(2)14-8-4-6-10-16(14)15-9-5-3-7-13(11)15;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-3-9-7-5(1)11-6-2-4-10-8(6)7/h3-10H,1-2H3;1-8H;1-4H
InChIKeyMLLIGTVVIGKELV-UHFFFAOYSA-N
MW586.87 g/mol
LogP12.84
Rot. Bonds

About dibenzothiophene;9,10-dimethylphenanthrene;3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene

dibenzothiophene;9,10-dimethylphenanthrene;3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene (PubChem CID 145347991) has the molecular formula C36H26S4 and a molecular weight of 586.87 g/mol. Its IUPAC name is dibenzothiophene;9,10-dimethylphenanthrene;3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene.

Molecular Properties

Compound Namedibenzothiophene;9,10-dimethylphenanthrene;3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
PubChem CID145347991
Molecular FormulaC36H26S4
Molecular Weight586.87 g/mol
Exact Mass586.09
IUPAC Namedibenzothiophene;9,10-dimethylphenanthrene;3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
SMILESCc1c(C)c2ccccc2c2ccccc12.c1cc2sc3ccsc3c2s1.c1ccc2c(c1)sc1ccccc12
InChIInChI=1S/C16H14.C12H8S.C8H4S3/c1-11-12(2)14-8-4-6-10-16(14)15-9-5-3-7-13(11)15;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-3-9-7-5(1)11-6-2-4-10-8(6)7/h3-10H,1-2H3;1-8H;1-4H
InChIKeyMLLIGTVVIGKELV-UHFFFAOYSA-N
XLogP12.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.87
LogP ≤ 512.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

thieno[3,2-b][1]benzothiole
CID 605457
bis(dibenzothiophene);ethane
CID 143921746
dibenzothiophene;methane
CID 162233710
dibenzothiophene;ethane;molecular hydrogen
CID 145320534
[1]benzothiolo[7,6-b][1]benzothiole
CID 13164288
10,11-dimethyl-4,8,13,17-tetrathiapentacyclo[10.6.0.02,9.03,7.014,18]octadeca-1(12),2(9),3(7),5,10,14(18),15-heptaene
CID 58463273
dibenzothiophene;formaldehyde
CID 20556925
4-tritio-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 131860132
2,3,4-trimethyldibenzothiophene
CID 15818020
1-methyl-[1]benzothiolo[2,3-c]pyran-3-one
CID 14176043
3,16-dimethyl-5,9,14,19,23-pentathiaheptacyclo[13.10.0.02,13.04,11.06,10.017,24.018,22]pentacosa-1(25),2(13),3,6(10),7,11,15,17(24),18(22),20-decaene
CID 58463259
2,3-dimethyl-[1]benzothiolo[3,2-b]pyridine
CID 172684607

Frequently Asked Questions

What is the IUPAC name of dibenzothiophene;9,10-dimethylphenanthrene;3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
The IUPAC name of dibenzothiophene;9,10-dimethylphenanthrene;3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene (CID 145347991) is dibenzothiophene;9,10-dimethylphenanthrene;3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene.
What is the SMILES notation for dibenzothiophene;9,10-dimethylphenanthrene;3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
The canonical SMILES for dibenzothiophene;9,10-dimethylphenanthrene;3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene is Cc1c(C)c2ccccc2c2ccccc12.c1cc2sc3ccsc3c2s1.c1ccc2c(c1)sc1ccccc12.
What is the InChIKey of dibenzothiophene;9,10-dimethylphenanthrene;3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
The InChIKey is MLLIGTVVIGKELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14.C12H8S.C8H4S3/c1-11-12(2)14-8-4-6-10-16(14)15-9-5-3-7-13(11)15;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-3-9-7-5(1)11-6-2-4-10-8(6)7/h3-10H,1-2H3;1-8H;1-4H.
What are the key properties of dibenzothiophene;9,10-dimethylphenanthrene;3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
dibenzothiophene;9,10-dimethylphenanthrene;3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene has a molecular weight of 586.87 g/mol, XLogP of 12.84, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzothiophene;9,10-dimethylphenanthrene;3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene is sourced from PubChem (CID 145347991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).