CID 159754712

C20H13BrIS- — CID 159754712

IUPAC—
SMILESBrc1cc(-c2ccc([C@H]3C[I-]3)cc2)cc2sc3ccccc3c12
InChIInChI=1S/C20H13BrIS/c21-16-9-14(12-5-7-13(8-6-12)17-11-22-17)10-19-20(16)15-3-1-2-4-18(15)23-19/h1-10,17H,11H2/q-1/t17-/m1/s1
InChIKeyFCURBLVZCDTRDV-QGZVFWFLSA-N
MW492.20 g/mol
LogP3.63
Rot. Bonds2

About CID 159754712

CID 159754712 (PubChem CID 159754712) has the molecular formula C20H13BrIS- and a molecular weight of 492.20 g/mol.

Molecular Properties

Compound NameCID 159754712
PubChem CID159754712
Molecular FormulaC20H13BrIS-
Molecular Weight492.20 g/mol
Exact Mass490.90
IUPAC Name—
SMILESBrc1cc(-c2ccc([C@H]3C[I-]3)cc2)cc2sc3ccccc3c12
InChIInChI=1S/C20H13BrIS/c21-16-9-14(12-5-7-13(8-6-12)17-11-22-17)10-19-20(16)15-3-1-2-4-18(15)23-19/h1-10,17H,11H2/q-1/t17-/m1/s1
InChIKeyFCURBLVZCDTRDV-QGZVFWFLSA-N
XLogP3.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.20
LogP ≤ 53.63
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'}

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Related Compounds

CID 163757964
CID 163757964
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CID 163829331
2-phenyl-4-[4-(1-phenyldibenzothiophen-3-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 168850299
11-(9-bromodibenzothiophen-2-yl)naphtho[2,3-b][1]benzothiole
CID 146663717
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
5-[10-(4-phenylphenyl)anthracen-9-yl]naphtho[2,1-b][1]benzothiole
CID 122426465
2-phenyl-4-[7-(1-phenyldibenzothiophen-3-yl)dibenzothiophen-3-yl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 170378557
3-dibenzothiophen-1-yl-1-[4-(3,4-diphenylphenyl)phenyl]dibenzothiophene
CID 165093475
N-[4-(3-dibenzothiophen-3-ylphenyl)phenyl]-N-[4-(3,5-diphenylphenyl)phenyl]-4-phenylaniline
CID 121261338
2-(4-naphthalen-2-ylphenyl)-4-phenyl-6-(3-phenyldibenzothiophen-1-yl)-1,3,5-triazine
CID 174328334
12-[4-[4-[4-(12H-fluoreno[2,1-b][1]benzothiol-12-yl)phenyl]phenyl]phenyl]-12H-fluoreno[2,1-b][1]benzothiole
CID 139552921
2-naphthalen-2-yl-4-[4-(1-phenyldibenzothiophen-3-yl)phenyl]-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazine
CID 174328770

Frequently Asked Questions

What is the IUPAC name of CID 159754712?
The IUPAC name of CID 159754712 (CID 159754712) is not available.
What is the SMILES notation for CID 159754712?
The canonical SMILES for CID 159754712 is Brc1cc(-c2ccc([C@H]3C[I-]3)cc2)cc2sc3ccccc3c12.
What is the InChIKey of CID 159754712?
The InChIKey is FCURBLVZCDTRDV-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H13BrIS/c21-16-9-14(12-5-7-13(8-6-12)17-11-22-17)10-19-20(16)15-3-1-2-4-18(15)23-19/h1-10,17H,11H2/q-1/t17-/m1/s1.
What are the key properties of CID 159754712?
CID 159754712 has a molecular weight of 492.20 g/mol, XLogP of 3.63, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159754712 is sourced from PubChem (CID 159754712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).