CID 160877540

C92H57BBrO4 — CID 160877540

IUPAC—
SMILESBrc1ccc2cc(-c3cc4ccccc4c4ccccc34)ccc2c1.O[B]Oc1ccc2oc3ccc(-c4ccc5ccccc5c4)cc3c2c1.c1ccc2cc(-c3ccc4oc5ccc(-c6ccc7cc(-c8cc9ccccc9c9ccccc89)ccc7c6)cc5c4c3)ccc2c1
InChIInChI=1S/C46H28O.C24H15Br.C22H14BO3/c1-2-8-30-23-32(14-13-29(30)7-1)35-19-21-45-43(26-35)44-27-36(20-22-46(44)47-45)33-15-16-34-25-38(18-17-31(34)24-33)42-28-37-9-3-4-10-39(37)40-11-5-6-12-41(40)42;25-20-12-11-16-13-19(10-9-17(16)14-20)24-15-18-5-1-2-6-21(18)22-7-3-4-8-23(22)24;24-23-26-18-8-10-22-20(13-18)19-12-17(7-9-21(19)25-22)16-6-5-14-3-1-2-4-15(14)11-16/h1-28H;1-15H;1-13,24H
InChIKeyLBXGRVMHZXYWAI-UHFFFAOYSA-N
MW1317.18 g/mol
LogP26.09
Rot. Bonds7

About CID 160877540

CID 160877540 (PubChem CID 160877540) has the molecular formula C92H57BBrO4 and a molecular weight of 1317.18 g/mol.

Molecular Properties

Compound NameCID 160877540
PubChem CID160877540
Molecular FormulaC92H57BBrO4
Molecular Weight1317.18 g/mol
Exact Mass1315.35
IUPAC Name—
SMILESBrc1ccc2cc(-c3cc4ccccc4c4ccccc34)ccc2c1.O[B]Oc1ccc2oc3ccc(-c4ccc5ccccc5c4)cc3c2c1.c1ccc2cc(-c3ccc4oc5ccc(-c6ccc7cc(-c8cc9ccccc9c9ccccc89)ccc7c6)cc5c4c3)ccc2c1
InChIInChI=1S/C46H28O.C24H15Br.C22H14BO3/c1-2-8-30-23-32(14-13-29(30)7-1)35-19-21-45-43(26-35)44-27-36(20-22-46(44)47-45)33-15-16-34-25-38(18-17-31(34)24-33)42-28-37-9-3-4-10-39(37)40-11-5-6-12-41(40)42;25-20-12-11-16-13-19(10-9-17(16)14-20)24-15-18-5-1-2-6-21(18)22-7-3-4-8-23(22)24;24-23-26-18-8-10-22-20(13-18)19-12-17(7-9-21(19)25-22)16-6-5-14-3-1-2-4-15(14)11-16/h1-28H;1-15H;1-13,24H
InChIKeyLBXGRVMHZXYWAI-UHFFFAOYSA-N
XLogP26.09
TPSA55.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms98
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001317.18
LogP ≤ 526.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 160877540?
The IUPAC name of CID 160877540 (CID 160877540) is not available.
What is the SMILES notation for CID 160877540?
The canonical SMILES for CID 160877540 is Brc1ccc2cc(-c3cc4ccccc4c4ccccc34)ccc2c1.O[B]Oc1ccc2oc3ccc(-c4ccc5ccccc5c4)cc3c2c1.c1ccc2cc(-c3ccc4oc5ccc(-c6ccc7cc(-c8cc9ccccc9c9ccccc89)ccc7c6)cc5c4c3)ccc2c1.
What is the InChIKey of CID 160877540?
The InChIKey is LBXGRVMHZXYWAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28O.C24H15Br.C22H14BO3/c1-2-8-30-23-32(14-13-29(30)7-1)35-19-21-45-43(26-35)44-27-36(20-22-46(44)47-45)33-15-16-34-25-38(18-17-31(34)24-33)42-28-37-9-3-4-10-39(37)40-11-5-6-12-41(40)42;25-20-12-11-16-13-19(10-9-17(16)14-20)24-15-18-5-1-2-6-21(18)22-7-3-4-8-23(22)24;24-23-26-18-8-10-22-20(13-18)19-12-17(7-9-21(19)25-22)16-6-5-14-3-1-2-4-15(14)11-16/h1-28H;1-15H;1-13,24H.
What are the key properties of CID 160877540?
CID 160877540 has a molecular weight of 1317.18 g/mol, XLogP of 26.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160877540 is sourced from PubChem (CID 160877540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).