CID 158126656

C40H25BBr2N7O2S9 — CID 158126656

IUPAC—
SMILESCOc1nc(-c2ccc(-c3ccc(Br)s3)s2)nc(-c2ccc(-c3ccc(Br)s3)s2)n1.COc1nc(-c2ccc(-c3cccs3)s2)nc(-c2ccc(-c3cccs3)s2)n1.[B]=NS
InChIInChI=1S/C20H11Br2N3OS4.C20H13N3OS4.BHNS/c1-26-20-24-18(14-4-2-10(27-14)12-6-8-16(21)29-12)23-19(25-20)15-5-3-11(28-15)13-7-9-17(22)30-13;1-24-20-22-18(16-8-6-14(27-16)12-4-2-10-25-12)21-19(23-20)17-9-7-15(28-17)13-5-3-11-26-13;1-2-3/h2-9H,1H3;2-11H,1H3;3H
InChIKeyRHXYLJKTOBVXSX-UHFFFAOYSA-N
MW1094.91 g/mol
LogP15.30
Rot. Bonds10

About CID 158126656

CID 158126656 (PubChem CID 158126656) has the molecular formula C40H25BBr2N7O2S9 and a molecular weight of 1094.91 g/mol.

Molecular Properties

Compound NameCID 158126656
PubChem CID158126656
Molecular FormulaC40H25BBr2N7O2S9
Molecular Weight1094.91 g/mol
Exact Mass1091.80
IUPAC Name—
SMILESCOc1nc(-c2ccc(-c3ccc(Br)s3)s2)nc(-c2ccc(-c3ccc(Br)s3)s2)n1.COc1nc(-c2ccc(-c3cccs3)s2)nc(-c2ccc(-c3cccs3)s2)n1.[B]=NS
InChIInChI=1S/C20H11Br2N3OS4.C20H13N3OS4.BHNS/c1-26-20-24-18(14-4-2-10(27-14)12-6-8-16(21)29-12)23-19(25-20)15-5-3-11(28-15)13-7-9-17(22)30-13;1-24-20-22-18(16-8-6-14(27-16)12-4-2-10-25-12)21-19(23-20)17-9-7-15(28-17)13-5-3-11-26-13;1-2-3/h2-9H,1H3;2-11H,1H3;3H
InChIKeyRHXYLJKTOBVXSX-UHFFFAOYSA-N
XLogP15.30
TPSA108.16 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001094.91
LogP ≤ 515.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 158126656?
The IUPAC name of CID 158126656 (CID 158126656) is not available.
What is the SMILES notation for CID 158126656?
The canonical SMILES for CID 158126656 is COc1nc(-c2ccc(-c3ccc(Br)s3)s2)nc(-c2ccc(-c3ccc(Br)s3)s2)n1.COc1nc(-c2ccc(-c3cccs3)s2)nc(-c2ccc(-c3cccs3)s2)n1.[B]=NS.
What is the InChIKey of CID 158126656?
The InChIKey is RHXYLJKTOBVXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11Br2N3OS4.C20H13N3OS4.BHNS/c1-26-20-24-18(14-4-2-10(27-14)12-6-8-16(21)29-12)23-19(25-20)15-5-3-11(28-15)13-7-9-17(22)30-13;1-24-20-22-18(16-8-6-14(27-16)12-4-2-10-25-12)21-19(23-20)17-9-7-15(28-17)13-5-3-11-26-13;1-2-3/h2-9H,1H3;2-11H,1H3;3H.
What are the key properties of CID 158126656?
CID 158126656 has a molecular weight of 1094.91 g/mol, XLogP of 15.30, 10 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158126656 is sourced from PubChem (CID 158126656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).