CID 162004190

C25H21BBr2N3O2S — CID 162004190

IUPAC—
SMILESC.Nc1c(Br)cc2c(oc3ccccc32)c1Br.Nc1ccc2c(c1)oc1ccccc12.[B]=NS
InChIInChI=1S/C12H7Br2NO.C12H9NO.CH4.BHNS/c13-8-5-7-6-3-1-2-4-9(6)16-12(7)10(14)11(8)15;13-8-5-6-10-9-3-1-2-4-11(9)14-12(10)7-8;;1-2-3/h1-5H,15H2;1-7H,13H2;1H4;3H
InChIKeyKJFDUKOGROGZOZ-UHFFFAOYSA-N
MW598.15 g/mol
LogP8.68
Rot. Bonds

About CID 162004190

CID 162004190 (PubChem CID 162004190) has the molecular formula C25H21BBr2N3O2S and a molecular weight of 598.15 g/mol.

Molecular Properties

Compound NameCID 162004190
PubChem CID162004190
Molecular FormulaC25H21BBr2N3O2S
Molecular Weight598.15 g/mol
Exact Mass595.98
IUPAC Name—
SMILESC.Nc1c(Br)cc2c(oc3ccccc32)c1Br.Nc1ccc2c(c1)oc1ccccc12.[B]=NS
InChIInChI=1S/C12H7Br2NO.C12H9NO.CH4.BHNS/c13-8-5-7-6-3-1-2-4-9(6)16-12(7)10(14)11(8)15;13-8-5-6-10-9-3-1-2-4-11(9)14-12(10)7-8;;1-2-3/h1-5H,15H2;1-7H,13H2;1H4;3H
InChIKeyKJFDUKOGROGZOZ-UHFFFAOYSA-N
XLogP8.68
TPSA90.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.15
LogP ≤ 58.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-bromodibenzofuran-2-amine
CID 122462972
4-bromodibenzofuran-3-amine
CID 142749742
dibenzofuran-2-amine
CID 19405
2-bromodibenzofuran;naphthalen-2-amine
CID 175083033
4-bromodibenzofuran;4-phenylaniline
CID 122673561
2-aminodibenzofuran-4-ol
CID 68822281
4-bromo-2-propan-2-yldibenzofuran
CID 166912960
6-(10-bromoanthracen-9-yl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene
CID 167187045
potassium;3-bromodibenzofuran;hydride;methane;3-[3-(3-naphthalen-1-ylphenyl)phenyl]aniline;N-[3-[3-(3-naphthalen-1-ylphenyl)phenyl]phenyl]dibenzofuran-3-amine
CID 158202465
3-bromo-2-chlorodibenzofuran
CID 154949827
3-[2-(10-bromoanthracen-9-yl)phenyl]dibenzofuran
CID 176862825
4-(4-dibenzofuran-4-ylphenyl)aniline
CID 58510844

Frequently Asked Questions

What is the IUPAC name of CID 162004190?
The IUPAC name of CID 162004190 (CID 162004190) is not available.
What is the SMILES notation for CID 162004190?
The canonical SMILES for CID 162004190 is C.Nc1c(Br)cc2c(oc3ccccc32)c1Br.Nc1ccc2c(c1)oc1ccccc12.[B]=NS.
What is the InChIKey of CID 162004190?
The InChIKey is KJFDUKOGROGZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Br2NO.C12H9NO.CH4.BHNS/c13-8-5-7-6-3-1-2-4-9(6)16-12(7)10(14)11(8)15;13-8-5-6-10-9-3-1-2-4-11(9)14-12(10)7-8;;1-2-3/h1-5H,15H2;1-7H,13H2;1H4;3H.
What are the key properties of CID 162004190?
CID 162004190 has a molecular weight of 598.15 g/mol, XLogP of 8.68, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162004190 is sourced from PubChem (CID 162004190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).