7-bromo-3-(4-iodophenyl)-1,4-diphenyldibenzothiophene

C30H18BrIS — CID 166714618

IUPAC7-bromo-3-(4-iodophenyl)-1,4-diphenyldibenzothiophene
SMILESBrc1ccc2c(c1)sc1c(-c3ccccc3)c(-c3ccc(I)cc3)cc(-c3ccccc3)c12
InChIInChI=1S/C30H18BrIS/c31-22-13-16-24-27(17-22)33-30-28(21-9-5-2-6-10-21)25(20-11-14-23(32)15-12-20)18-26(29(24)30)19-7-3-1-4-8-19/h1-18H
InChIKeyHNCZJAMDVGZVRD-UHFFFAOYSA-N
MW617.35 g/mol
LogP10.42
Rot. Bonds3

About 7-bromo-3-(4-iodophenyl)-1,4-diphenyldibenzothiophene

7-bromo-3-(4-iodophenyl)-1,4-diphenyldibenzothiophene (PubChem CID 166714618) has the molecular formula C30H18BrIS and a molecular weight of 617.35 g/mol. Its IUPAC name is 7-bromo-3-(4-iodophenyl)-1,4-diphenyldibenzothiophene.

Molecular Properties

Compound Name7-bromo-3-(4-iodophenyl)-1,4-diphenyldibenzothiophene
PubChem CID166714618
Molecular FormulaC30H18BrIS
Molecular Weight617.35 g/mol
Exact Mass615.94
IUPAC Name7-bromo-3-(4-iodophenyl)-1,4-diphenyldibenzothiophene
SMILESBrc1ccc2c(c1)sc1c(-c3ccccc3)c(-c3ccc(I)cc3)cc(-c3ccccc3)c12
InChIInChI=1S/C30H18BrIS/c31-22-13-16-24-27(17-22)33-30-28(21-9-5-2-6-10-21)25(20-11-14-23(32)15-12-20)18-26(29(24)30)19-7-3-1-4-8-19/h1-18H
InChIKeyHNCZJAMDVGZVRD-UHFFFAOYSA-N
XLogP10.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.35
LogP ≤ 510.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-7-(4-iodophenyl)dibenzothiophene
CID 146300895
2-(4-bromophenyl)-1,4-diphenylnaphthalene
CID 141481933
1-bromo-4-(4-iodophenyl)benzene;1-bromo-4-phenylbenzene
CID 162245084
4-bromo-7-chloro-1-phenyldibenzothiophene
CID 155763709
7-bromo-2-(9-phenylphenanthren-2-yl)dibenzothiophene
CID 130452327
6-bromo-3-phenyl-1-benzothiophene-2-carbonyl chloride
CID 89380803
12-[10-(4-phenylphenyl)anthracen-9-yl]-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene
CID 122426977
2-phenyl-4-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)-6-[3-(3,4,5-triphenylphenyl)phenyl]-1,3,5-triazine
CID 170131741
3-bromo-7-(4-bromo-2-iodophenyl)dibenzothiophene
CID 154329399
5-bromo-6-phenylnaphtho[2,1-b][1]benzothiole
CID 11165166
7-bromo-4-methyl-1,2-diphenylnaphthalene
CID 166066890
7,7-dimethyl-5-[4-(10-phenylanthracen-9-yl)phenyl]fluoreno[4,3-b][1]benzothiole
CID 122426130

Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-(4-iodophenyl)-1,4-diphenyldibenzothiophene?
The IUPAC name of 7-bromo-3-(4-iodophenyl)-1,4-diphenyldibenzothiophene (CID 166714618) is 7-bromo-3-(4-iodophenyl)-1,4-diphenyldibenzothiophene.
What is the SMILES notation for 7-bromo-3-(4-iodophenyl)-1,4-diphenyldibenzothiophene?
The canonical SMILES for 7-bromo-3-(4-iodophenyl)-1,4-diphenyldibenzothiophene is Brc1ccc2c(c1)sc1c(-c3ccccc3)c(-c3ccc(I)cc3)cc(-c3ccccc3)c12.
What is the InChIKey of 7-bromo-3-(4-iodophenyl)-1,4-diphenyldibenzothiophene?
The InChIKey is HNCZJAMDVGZVRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18BrIS/c31-22-13-16-24-27(17-22)33-30-28(21-9-5-2-6-10-21)25(20-11-14-23(32)15-12-20)18-26(29(24)30)19-7-3-1-4-8-19/h1-18H.
What are the key properties of 7-bromo-3-(4-iodophenyl)-1,4-diphenyldibenzothiophene?
7-bromo-3-(4-iodophenyl)-1,4-diphenyldibenzothiophene has a molecular weight of 617.35 g/mol, XLogP of 10.42, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-(4-iodophenyl)-1,4-diphenyldibenzothiophene is sourced from PubChem (CID 166714618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).