1-methyl-8-(8-methyliodanuidyldibenzothiophen-3-yl)dibenzothiophene

C26H18IS2- — CID 163428736

IUPAC1-methyl-8-(8-methyliodanuidyldibenzothiophen-3-yl)dibenzothiophene
SMILESC[I-]c1ccc2sc3cc(-c4ccc5sc6cccc(C)c6c5c4)ccc3c2c1
InChIInChI=1S/C26H18IS2/c1-15-4-3-5-24-26(15)21-12-16(7-10-23(21)28-24)17-6-9-19-20-14-18(27-2)8-11-22(20)29-25(19)13-17/h3-14H,1-2H3/q-1
InChIKeyPLIUEHYVDWWLAV-UHFFFAOYSA-N
MW521.47 g/mol
LogP5.29
Rot. Bonds2

About 1-methyl-8-(8-methyliodanuidyldibenzothiophen-3-yl)dibenzothiophene

1-methyl-8-(8-methyliodanuidyldibenzothiophen-3-yl)dibenzothiophene (PubChem CID 163428736) has the molecular formula C26H18IS2- and a molecular weight of 521.47 g/mol. Its IUPAC name is 1-methyl-8-(8-methyliodanuidyldibenzothiophen-3-yl)dibenzothiophene.

Molecular Properties

Compound Name1-methyl-8-(8-methyliodanuidyldibenzothiophen-3-yl)dibenzothiophene
PubChem CID163428736
Molecular FormulaC26H18IS2-
Molecular Weight521.47 g/mol
Exact Mass520.99
IUPAC Name1-methyl-8-(8-methyliodanuidyldibenzothiophen-3-yl)dibenzothiophene
SMILESC[I-]c1ccc2sc3cc(-c4ccc5sc6cccc(C)c6c5c4)ccc3c2c1
InChIInChI=1S/C26H18IS2/c1-15-4-3-5-24-26(15)21-12-16(7-10-23(21)28-24)17-6-9-19-20-14-18(27-2)8-11-22(20)29-25(19)13-17/h3-14H,1-2H3/q-1
InChIKeyPLIUEHYVDWWLAV-UHFFFAOYSA-N
XLogP5.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.47
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-8-(2-methyldibenzothiophen-3-yl)dibenzothiophene
CID 175613525
4-(9-methyldibenzothiophen-3-yl)pyridine
CID 146397284
5-(10-dibenzothiophen-3-ylanthracen-9-yl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene
CID 122427494
8-iodo-1-methyldibenzothiophene
CID 149218010
1-methyldibenzothiophene;2-methyldibenzothiophene;bis(3-methyldibenzothiophene);bis(4-methyldibenzothiophene);toluene
CID 158815126
bis(1-methyldibenzothiophene);bis(2-methyldibenzothiophene);bis(3-methyldibenzothiophene);4-methyldibenzothiophene;toluene
CID 157283960
bis(1-methyldibenzothiophene);bis(2-methyldibenzothiophene);tris(3-methyldibenzothiophene);bis(4-methyldibenzothiophene);toluene
CID 158221081
1-(4-methylphenyl)-8-triphenylen-2-yldibenzothiophene
CID 145447926
4-(9-methyldibenzothiophen-3-yl)pyrimidine
CID 146397241
1-methyldibenzothiophene
CID 23839
2-[3-(3-triphenylen-2-ylphenyl)phenyl]dibenzothiophene
CID 90295288
2-[3-[7-(3-dibenzothiophen-2-ylphenyl)triphenylen-2-yl]phenyl]dibenzothiophene
CID 118490703

Frequently Asked Questions

What is the IUPAC name of 1-methyl-8-(8-methyliodanuidyldibenzothiophen-3-yl)dibenzothiophene?
The IUPAC name of 1-methyl-8-(8-methyliodanuidyldibenzothiophen-3-yl)dibenzothiophene (CID 163428736) is 1-methyl-8-(8-methyliodanuidyldibenzothiophen-3-yl)dibenzothiophene.
What is the SMILES notation for 1-methyl-8-(8-methyliodanuidyldibenzothiophen-3-yl)dibenzothiophene?
The canonical SMILES for 1-methyl-8-(8-methyliodanuidyldibenzothiophen-3-yl)dibenzothiophene is C[I-]c1ccc2sc3cc(-c4ccc5sc6cccc(C)c6c5c4)ccc3c2c1.
What is the InChIKey of 1-methyl-8-(8-methyliodanuidyldibenzothiophen-3-yl)dibenzothiophene?
The InChIKey is PLIUEHYVDWWLAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18IS2/c1-15-4-3-5-24-26(15)21-12-16(7-10-23(21)28-24)17-6-9-19-20-14-18(27-2)8-11-22(20)29-25(19)13-17/h3-14H,1-2H3/q-1.
What are the key properties of 1-methyl-8-(8-methyliodanuidyldibenzothiophen-3-yl)dibenzothiophene?
1-methyl-8-(8-methyliodanuidyldibenzothiophen-3-yl)dibenzothiophene has a molecular weight of 521.47 g/mol, XLogP of 5.29, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-8-(8-methyliodanuidyldibenzothiophen-3-yl)dibenzothiophene is sourced from PubChem (CID 163428736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).