CID 158057721

C45H27BBr2N5O5 — CID 158057721

IUPAC—
SMILESBrc1ccc2[nH]c3ccc(Br)cc3c2c1.O[B]Oc1nc2ccccc2o1.c1ccc2oc(-c3ccc4[nH]c5ccc(-c6nc7ccccc7o6)cc5c4c3)nc2c1
InChIInChI=1S/C26H15N3O2.C12H7Br2N.C7H5BNO3/c1-3-7-23-21(5-1)28-25(30-23)15-9-11-19-17(13-15)18-14-16(10-12-20(18)27-19)26-29-22-6-2-4-8-24(22)31-26;13-7-1-3-11-9(5-7)10-6-8(14)2-4-12(10)15-11;10-8-12-7-9-5-3-1-2-4-6(5)11-7/h1-14,27H;1-6,15H;1-4,10H
InChIKeyVPMUNPLJBWFMSC-UHFFFAOYSA-N
MW888.36 g/mol
LogP12.52
Rot. Bonds4

About CID 158057721

CID 158057721 (PubChem CID 158057721) has the molecular formula C45H27BBr2N5O5 and a molecular weight of 888.36 g/mol.

Molecular Properties

Compound NameCID 158057721
PubChem CID158057721
Molecular FormulaC45H27BBr2N5O5
Molecular Weight888.36 g/mol
Exact Mass886.05
IUPAC Name—
SMILESBrc1ccc2[nH]c3ccc(Br)cc3c2c1.O[B]Oc1nc2ccccc2o1.c1ccc2oc(-c3ccc4[nH]c5ccc(-c6nc7ccccc7o6)cc5c4c3)nc2c1
InChIInChI=1S/C26H15N3O2.C12H7Br2N.C7H5BNO3/c1-3-7-23-21(5-1)28-25(30-23)15-9-11-19-17(13-15)18-14-16(10-12-20(18)27-19)26-29-22-6-2-4-8-24(22)31-26;13-7-1-3-11-9(5-7)10-6-8(14)2-4-12(10)15-11;10-8-12-7-9-5-3-1-2-4-6(5)11-7/h1-14,27H;1-6,15H;1-4,10H
InChIKeyVPMUNPLJBWFMSC-UHFFFAOYSA-N
XLogP12.52
TPSA139.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500888.36
LogP ≤ 512.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 158057721?
The IUPAC name of CID 158057721 (CID 158057721) is not available.
What is the SMILES notation for CID 158057721?
The canonical SMILES for CID 158057721 is Brc1ccc2[nH]c3ccc(Br)cc3c2c1.O[B]Oc1nc2ccccc2o1.c1ccc2oc(-c3ccc4[nH]c5ccc(-c6nc7ccccc7o6)cc5c4c3)nc2c1.
What is the InChIKey of CID 158057721?
The InChIKey is VPMUNPLJBWFMSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15N3O2.C12H7Br2N.C7H5BNO3/c1-3-7-23-21(5-1)28-25(30-23)15-9-11-19-17(13-15)18-14-16(10-12-20(18)27-19)26-29-22-6-2-4-8-24(22)31-26;13-7-1-3-11-9(5-7)10-6-8(14)2-4-12(10)15-11;10-8-12-7-9-5-3-1-2-4-6(5)11-7/h1-14,27H;1-6,15H;1-4,10H.
What are the key properties of CID 158057721?
CID 158057721 has a molecular weight of 888.36 g/mol, XLogP of 12.52, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158057721 is sourced from PubChem (CID 158057721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).