CID 157315536

C84H48BBr2O8 — CID 157315536

IUPAC—
SMILESBrc1cccc(Br)c1.O[B]Oc1ccc2oc3ccc(-c4ccc5oc6ccccc6c5c4)cc3c2c1.c1cc(-c2ccc3oc4ccc(-c5ccc6oc7ccccc7c6c5)cc4c3c2)cc(-c2ccc3oc4ccc(-c5ccc6oc7ccccc7c6c5)cc4c3c2)c1
InChIInChI=1S/C54H30O4.C24H14BO4.C6H4Br2/c1-3-10-47-39(8-1)41-25-35(14-18-49(41)55-47)37-16-22-53-45(29-37)43-27-33(12-20-51(43)57-53)31-6-5-7-32(24-31)34-13-21-52-44(28-34)46-30-38(17-23-54(46)58-52)36-15-19-50-42(26-36)40-9-2-4-11-48(40)56-50;26-25-29-16-7-10-24-20(13-16)19-12-15(6-9-23(19)28-24)14-5-8-22-18(11-14)17-3-1-2-4-21(17)27-22;7-5-2-1-3-6(8)4-5/h1-30H;1-13,26H;1-4H
InChIKeyZPUPLLSLUXFDIV-UHFFFAOYSA-N
MW1355.92 g/mol
LogP25.22
Rot. Bonds7

About CID 157315536

CID 157315536 (PubChem CID 157315536) has the molecular formula C84H48BBr2O8 and a molecular weight of 1355.92 g/mol.

Molecular Properties

Compound NameCID 157315536
PubChem CID157315536
Molecular FormulaC84H48BBr2O8
Molecular Weight1355.92 g/mol
Exact Mass1353.18
IUPAC Name—
SMILESBrc1cccc(Br)c1.O[B]Oc1ccc2oc3ccc(-c4ccc5oc6ccccc6c5c4)cc3c2c1.c1cc(-c2ccc3oc4ccc(-c5ccc6oc7ccccc7c6c5)cc4c3c2)cc(-c2ccc3oc4ccc(-c5ccc6oc7ccccc7c6c5)cc4c3c2)c1
InChIInChI=1S/C54H30O4.C24H14BO4.C6H4Br2/c1-3-10-47-39(8-1)41-25-35(14-18-49(41)55-47)37-16-22-53-45(29-37)43-27-33(12-20-51(43)57-53)31-6-5-7-32(24-31)34-13-21-52-44(28-34)46-30-38(17-23-54(46)58-52)36-15-19-50-42(26-36)40-9-2-4-11-48(40)56-50;26-25-29-16-7-10-24-20(13-16)19-12-15(6-9-23(19)28-24)14-5-8-22-18(11-14)17-3-1-2-4-21(17)27-22;7-5-2-1-3-6(8)4-5/h1-30H;1-13,26H;1-4H
InChIKeyZPUPLLSLUXFDIV-UHFFFAOYSA-N
XLogP25.22
TPSA108.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms95
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001355.92
LogP ≤ 525.22
H-Bond Donors ≤ 51
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 157315536?
The IUPAC name of CID 157315536 (CID 157315536) is not available.
What is the SMILES notation for CID 157315536?
The canonical SMILES for CID 157315536 is Brc1cccc(Br)c1.O[B]Oc1ccc2oc3ccc(-c4ccc5oc6ccccc6c5c4)cc3c2c1.c1cc(-c2ccc3oc4ccc(-c5ccc6oc7ccccc7c6c5)cc4c3c2)cc(-c2ccc3oc4ccc(-c5ccc6oc7ccccc7c6c5)cc4c3c2)c1.
What is the InChIKey of CID 157315536?
The InChIKey is ZPUPLLSLUXFDIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H30O4.C24H14BO4.C6H4Br2/c1-3-10-47-39(8-1)41-25-35(14-18-49(41)55-47)37-16-22-53-45(29-37)43-27-33(12-20-51(43)57-53)31-6-5-7-32(24-31)34-13-21-52-44(28-34)46-30-38(17-23-54(46)58-52)36-15-19-50-42(26-36)40-9-2-4-11-48(40)56-50;26-25-29-16-7-10-24-20(13-16)19-12-15(6-9-23(19)28-24)14-5-8-22-18(11-14)17-3-1-2-4-21(17)27-22;7-5-2-1-3-6(8)4-5/h1-30H;1-13,26H;1-4H.
What are the key properties of CID 157315536?
CID 157315536 has a molecular weight of 1355.92 g/mol, XLogP of 25.22, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157315536 is sourced from PubChem (CID 157315536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).