CID 88583138

C30H18BBrN2 — CID 88583138

IUPAC—
SMILES[B]c1cc(Br)cc(-c2nc(-c3ccc4ccccc4c3)cc(-c3ccc4ccccc4c3)n2)c1
InChIInChI=1S/C30H18BBrN2/c31-26-15-25(16-27(32)17-26)30-33-28(23-11-9-19-5-1-3-7-21(19)13-23)18-29(34-30)24-12-10-20-6-2-4-8-22(20)14-24/h1-18H
InChIKeyHNMWJFPGNGHBFJ-UHFFFAOYSA-N
MW497.20 g/mol
LogP7.34
Rot. Bonds3

About CID 88583138

CID 88583138 (PubChem CID 88583138) has the molecular formula C30H18BBrN2 and a molecular weight of 497.20 g/mol.

Molecular Properties

Compound NameCID 88583138
PubChem CID88583138
Molecular FormulaC30H18BBrN2
Molecular Weight497.20 g/mol
Exact Mass496.07
IUPAC Name—
SMILES[B]c1cc(Br)cc(-c2nc(-c3ccc4ccccc4c3)cc(-c3ccc4ccccc4c3)n2)c1
InChIInChI=1S/C30H18BBrN2/c31-26-15-25(16-27(32)17-26)30-33-28(23-11-9-19-5-1-3-7-21(19)13-23)18-29(34-30)24-12-10-20-6-2-4-8-22(20)14-24/h1-18H
InChIKeyHNMWJFPGNGHBFJ-UHFFFAOYSA-N
XLogP7.34
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.20
LogP ≤ 57.34
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 88583138?
The IUPAC name of CID 88583138 (CID 88583138) is not available.
What is the SMILES notation for CID 88583138?
The canonical SMILES for CID 88583138 is [B]c1cc(Br)cc(-c2nc(-c3ccc4ccccc4c3)cc(-c3ccc4ccccc4c3)n2)c1.
What is the InChIKey of CID 88583138?
The InChIKey is HNMWJFPGNGHBFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18BBrN2/c31-26-15-25(16-27(32)17-26)30-33-28(23-11-9-19-5-1-3-7-21(19)13-23)18-29(34-30)24-12-10-20-6-2-4-8-22(20)14-24/h1-18H.
What are the key properties of CID 88583138?
CID 88583138 has a molecular weight of 497.20 g/mol, XLogP of 7.34, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88583138 is sourced from PubChem (CID 88583138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).