CID 88556259

C48H30BBrN2 — CID 88556259

IUPAC—
SMILES[B]c1ccc(-c2ccc3c(c2)c2cc(-c4ccc5c(c4)c4cc(-c6ccc(Br)cc6)ccc4n5-c4ccccc4)ccc2n3-c2ccccc2)cc1
InChIInChI=1S/C48H30BBrN2/c49-37-19-11-31(12-20-37)33-15-23-45-41(27-33)43-29-35(17-25-47(43)51(45)39-7-3-1-4-8-39)36-18-26-48-44(30-36)42-28-34(32-13-21-38(50)22-14-32)16-24-46(42)52(48)40-9-5-2-6-10-40/h1-30H
InChIKeyHXCIPHBXKHRDCO-UHFFFAOYSA-N
MW725.50 g/mol
LogP12.44
Rot. Bonds5

About CID 88556259

CID 88556259 (PubChem CID 88556259) has the molecular formula C48H30BBrN2 and a molecular weight of 725.50 g/mol.

Molecular Properties

Compound NameCID 88556259
PubChem CID88556259
Molecular FormulaC48H30BBrN2
Molecular Weight725.50 g/mol
Exact Mass724.17
IUPAC Name—
SMILES[B]c1ccc(-c2ccc3c(c2)c2cc(-c4ccc5c(c4)c4cc(-c6ccc(Br)cc6)ccc4n5-c4ccccc4)ccc2n3-c2ccccc2)cc1
InChIInChI=1S/C48H30BBrN2/c49-37-19-11-31(12-20-37)33-15-23-45-41(27-33)43-29-35(17-25-47(43)51(45)39-7-3-1-4-8-39)36-18-26-48-44(30-36)42-28-34(32-13-21-38(50)22-14-32)16-24-46(42)52(48)40-9-5-2-6-10-40/h1-30H
InChIKeyHXCIPHBXKHRDCO-UHFFFAOYSA-N
XLogP12.44
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.50
LogP ≤ 512.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 88556259?
The IUPAC name of CID 88556259 (CID 88556259) is not available.
What is the SMILES notation for CID 88556259?
The canonical SMILES for CID 88556259 is [B]c1ccc(-c2ccc3c(c2)c2cc(-c4ccc5c(c4)c4cc(-c6ccc(Br)cc6)ccc4n5-c4ccccc4)ccc2n3-c2ccccc2)cc1.
What is the InChIKey of CID 88556259?
The InChIKey is HXCIPHBXKHRDCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30BBrN2/c49-37-19-11-31(12-20-37)33-15-23-45-41(27-33)43-29-35(17-25-47(43)51(45)39-7-3-1-4-8-39)36-18-26-48-44(30-36)42-28-34(32-13-21-38(50)22-14-32)16-24-46(42)52(48)40-9-5-2-6-10-40/h1-30H.
What are the key properties of CID 88556259?
CID 88556259 has a molecular weight of 725.50 g/mol, XLogP of 12.44, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88556259 is sourced from PubChem (CID 88556259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).