CID 158263879

C73H63B2Br3N7O7 — CID 158263879

IUPAC—
SMILESBrc1ccc2nc(-c3cccc(-c4cccnc4)c3)ccc2c1.CC(=O)c1cccc(-c2cccnc2)c1.CC(=O)c1cccc(Br)c1.CC1(C)OB(c2ccc3nc(-c4ccccn4)ccc3c2)OC1(C)C.Nc1ccc(Br)cc1C=O.O[B]Oc1cccnc1
InChIInChI=1S/C20H21BN2O2.C20H13BrN2.C13H11NO.C8H7BrO.C7H6BrNO.C5H5BNO2/c1-19(2)20(3,4)25-21(24-19)15-9-11-16-14(13-15)8-10-18(23-16)17-7-5-6-12-22-17;21-18-7-9-20-16(12-18)6-8-19(23-20)15-4-1-3-14(11-15)17-5-2-10-22-13-17;1-10(15)11-4-2-5-12(8-11)13-6-3-7-14-9-13;1-6(10)7-3-2-4-8(9)5-7;8-6-1-2-7(9)5(3-6)4-10;8-6-9-5-2-1-3-7-4-5/h5-13H,1-4H3;1-13H;2-9H,1H3;2-5H,1H3;1-4H,9H2;1-4,8H
InChIKeyMMXZGLXGDVWSOP-UHFFFAOYSA-N
MW1411.68 g/mol
LogP16.76
Rot. Bonds10

About CID 158263879

CID 158263879 (PubChem CID 158263879) has the molecular formula C73H63B2Br3N7O7 and a molecular weight of 1411.68 g/mol.

Molecular Properties

Compound NameCID 158263879
PubChem CID158263879
Molecular FormulaC73H63B2Br3N7O7
Molecular Weight1411.68 g/mol
Exact Mass1408.25
IUPAC Name—
SMILESBrc1ccc2nc(-c3cccc(-c4cccnc4)c3)ccc2c1.CC(=O)c1cccc(-c2cccnc2)c1.CC(=O)c1cccc(Br)c1.CC1(C)OB(c2ccc3nc(-c4ccccn4)ccc3c2)OC1(C)C.Nc1ccc(Br)cc1C=O.O[B]Oc1cccnc1
InChIInChI=1S/C20H21BN2O2.C20H13BrN2.C13H11NO.C8H7BrO.C7H6BrNO.C5H5BNO2/c1-19(2)20(3,4)25-21(24-19)15-9-11-16-14(13-15)8-10-18(23-16)17-7-5-6-12-22-17;21-18-7-9-20-16(12-18)6-8-19(23-20)15-4-1-3-14(11-15)17-5-2-10-22-13-17;1-10(15)11-4-2-5-12(8-11)13-6-3-7-14-9-13;1-6(10)7-3-2-4-8(9)5-7;8-6-1-2-7(9)5(3-6)4-10;8-6-9-5-2-1-3-7-4-5/h5-13H,1-4H3;1-13H;2-9H,1H3;2-5H,1H3;1-4H,9H2;1-4,8H
InChIKeyMMXZGLXGDVWSOP-UHFFFAOYSA-N
XLogP16.76
TPSA202.49 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001411.68
LogP ≤ 516.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 158263879?
The IUPAC name of CID 158263879 (CID 158263879) is not available.
What is the SMILES notation for CID 158263879?
The canonical SMILES for CID 158263879 is Brc1ccc2nc(-c3cccc(-c4cccnc4)c3)ccc2c1.CC(=O)c1cccc(-c2cccnc2)c1.CC(=O)c1cccc(Br)c1.CC1(C)OB(c2ccc3nc(-c4ccccn4)ccc3c2)OC1(C)C.Nc1ccc(Br)cc1C=O.O[B]Oc1cccnc1.
What is the InChIKey of CID 158263879?
The InChIKey is MMXZGLXGDVWSOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BN2O2.C20H13BrN2.C13H11NO.C8H7BrO.C7H6BrNO.C5H5BNO2/c1-19(2)20(3,4)25-21(24-19)15-9-11-16-14(13-15)8-10-18(23-16)17-7-5-6-12-22-17;21-18-7-9-20-16(12-18)6-8-19(23-20)15-4-1-3-14(11-15)17-5-2-10-22-13-17;1-10(15)11-4-2-5-12(8-11)13-6-3-7-14-9-13;1-6(10)7-3-2-4-8(9)5-7;8-6-1-2-7(9)5(3-6)4-10;8-6-9-5-2-1-3-7-4-5/h5-13H,1-4H3;1-13H;2-9H,1H3;2-5H,1H3;1-4H,9H2;1-4,8H.
What are the key properties of CID 158263879?
CID 158263879 has a molecular weight of 1411.68 g/mol, XLogP of 16.76, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158263879 is sourced from PubChem (CID 158263879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).