CID 159043357

C39H29BBr2IN2O4 — CID 159043357

IUPAC—
SMILESBrc1ccccc1-c1ccc(-c2nc3ccccc3o2)cc1.C.Ic1ccc(-c2nc3ccccc3o2)cc1.O[B]Oc1ccccc1Br
InChIInChI=1S/C19H12BrNO.C13H8INO.C6H5BBrO2.CH4/c20-16-6-2-1-5-15(16)13-9-11-14(12-10-13)19-21-17-7-3-4-8-18(17)22-19;14-10-7-5-9(6-8-10)13-15-11-3-1-2-4-12(11)16-13;8-5-3-1-2-4-6(5)10-7-9;/h1-12H;1-8H;1-4,9H;1H4
InChIKeyARSQAUVBXFKYIO-UHFFFAOYSA-N
MW887.20 g/mol
LogP12.01
Rot. Bonds5

About CID 159043357

CID 159043357 (PubChem CID 159043357) has the molecular formula C39H29BBr2IN2O4 and a molecular weight of 887.20 g/mol.

Molecular Properties

Compound NameCID 159043357
PubChem CID159043357
Molecular FormulaC39H29BBr2IN2O4
Molecular Weight887.20 g/mol
Exact Mass884.96
IUPAC Name—
SMILESBrc1ccccc1-c1ccc(-c2nc3ccccc3o2)cc1.C.Ic1ccc(-c2nc3ccccc3o2)cc1.O[B]Oc1ccccc1Br
InChIInChI=1S/C19H12BrNO.C13H8INO.C6H5BBrO2.CH4/c20-16-6-2-1-5-15(16)13-9-11-14(12-10-13)19-21-17-7-3-4-8-18(17)22-19;14-10-7-5-9(6-8-10)13-15-11-3-1-2-4-12(11)16-13;8-5-3-1-2-4-6(5)10-7-9;/h1-12H;1-8H;1-4,9H;1H4
InChIKeyARSQAUVBXFKYIO-UHFFFAOYSA-N
XLogP12.01
TPSA81.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500887.20
LogP ≤ 512.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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2-(4-dibenzofuran-4-ylphenyl)-1,3-benzoxazole
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N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-4-(4-phenylphenyl)aniline
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N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-[4-(N-[4-(1,3-benzoxazol-2-yl)phenyl]anilino)phenyl]-N-phenylaniline
CID 59707538
2-[4-(1-bromoethyl)phenyl]-1,3-benzoxazole
CID 23459165
2-pyridin-4-yl-1,3-benzoxazole
CID 16804
CID 168730973
CID 168730973
N-[4-[2-[2-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]phenyl]-4-ethyl-N-(4-ethylphenyl)aniline
CID 59228567
[4-[4-[4-(1,3-benzoxazol-2-yl)phenyl]phenoxy]phenyl]methanol
CID 58057288

Frequently Asked Questions

What is the IUPAC name of CID 159043357?
The IUPAC name of CID 159043357 (CID 159043357) is not available.
What is the SMILES notation for CID 159043357?
The canonical SMILES for CID 159043357 is Brc1ccccc1-c1ccc(-c2nc3ccccc3o2)cc1.C.Ic1ccc(-c2nc3ccccc3o2)cc1.O[B]Oc1ccccc1Br.
What is the InChIKey of CID 159043357?
The InChIKey is ARSQAUVBXFKYIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12BrNO.C13H8INO.C6H5BBrO2.CH4/c20-16-6-2-1-5-15(16)13-9-11-14(12-10-13)19-21-17-7-3-4-8-18(17)22-19;14-10-7-5-9(6-8-10)13-15-11-3-1-2-4-12(11)16-13;8-5-3-1-2-4-6(5)10-7-9;/h1-12H;1-8H;1-4,9H;1H4.
What are the key properties of CID 159043357?
CID 159043357 has a molecular weight of 887.20 g/mol, XLogP of 12.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159043357 is sourced from PubChem (CID 159043357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).