CID 163757964

C26H17BrIS- — CID 163757964

IUPAC—
SMILESBrc1cccc2sc3cc(-c4cccc(-c5cccc(C6C[I-]6)c5)c4)ccc3c12
InChIInChI=1S/C26H17BrIS/c27-22-8-3-9-24-26(22)21-11-10-19(14-25(21)29-24)17-5-1-4-16(12-17)18-6-2-7-20(13-18)23-15-28-23/h1-14,23H,15H2/q-1
InChIKeyQLWABNRZTVBPGT-UHFFFAOYSA-N
MW568.30 g/mol
LogP5.29
Rot. Bonds3

About CID 163757964

CID 163757964 (PubChem CID 163757964) has the molecular formula C26H17BrIS- and a molecular weight of 568.30 g/mol.

Molecular Properties

Compound NameCID 163757964
PubChem CID163757964
Molecular FormulaC26H17BrIS-
Molecular Weight568.30 g/mol
Exact Mass566.93
IUPAC Name—
SMILESBrc1cccc2sc3cc(-c4cccc(-c5cccc(C6C[I-]6)c5)c4)ccc3c12
InChIInChI=1S/C26H17BrIS/c27-22-8-3-9-24-26(22)21-11-10-19(14-25(21)29-24)17-5-1-4-16(12-17)18-6-2-7-20(13-18)23-15-28-23/h1-14,23H,15H2/q-1
InChIKeyQLWABNRZTVBPGT-UHFFFAOYSA-N
XLogP5.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.30
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze CID 163757964 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 159754712
CID 159754712
9-[3-(4-bromophenyl)phenyl]naphtho[2,1-b][1]benzothiole
CID 118616526
6-[3-(10-phenylanthracen-9-yl)phenyl]-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 122426392
2-(3-phenylphenyl)-4-(4-phenylphenyl)-6-[9-(4-phenylphenyl)dibenzothiophen-3-yl]-1,3,5-triazine
CID 164797872
1-bromo-8-[2-(3-chlorophenyl)phenyl]dibenzothiophene
CID 163869830
3-(3-dibenzothiophen-3-ylphenyl)-[1]benzothiolo[2,3-c]isoquinoline
CID 129134389
2-(9-dibenzothiophen-1-yldibenzothiophen-3-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 155377527
3-(3-iodophenyl)dibenzothiophene
CID 156570976
11-(9-bromodibenzothiophen-2-yl)naphtho[2,3-b][1]benzothiole
CID 146663717
N-[4-(3-dibenzothiophen-3-ylphenyl)phenyl]-N-[4-(3,5-diphenylphenyl)phenyl]-4-phenylaniline
CID 121261338
N-[4-(3-dibenzothiophen-3-ylphenyl)phenyl]-N,4-diphenylaniline
CID 118186818
4-(9-methyldibenzothiophen-3-yl)pyridine
CID 146397284

Frequently Asked Questions

What is the IUPAC name of CID 163757964?
The IUPAC name of CID 163757964 (CID 163757964) is not available.
What is the SMILES notation for CID 163757964?
The canonical SMILES for CID 163757964 is Brc1cccc2sc3cc(-c4cccc(-c5cccc(C6C[I-]6)c5)c4)ccc3c12.
What is the InChIKey of CID 163757964?
The InChIKey is QLWABNRZTVBPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17BrIS/c27-22-8-3-9-24-26(22)21-11-10-19(14-25(21)29-24)17-5-1-4-16(12-17)18-6-2-7-20(13-18)23-15-28-23/h1-14,23H,15H2/q-1.
What are the key properties of CID 163757964?
CID 163757964 has a molecular weight of 568.30 g/mol, XLogP of 5.29, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163757964 is sourced from PubChem (CID 163757964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).