CID 88957715

C36H24BBrN4 — CID 88957715

IUPAC—
SMILES[B]c1ccc(-c2nc(-c3ccc(Br)cc3)nc(-c3ccc4c(c3)C(C)(C)c3cccc5c6ccccc6n-4c35)n2)cc1
InChIInChI=1S/C36H24BBrN4/c1-36(2)28-8-5-7-27-26-6-3-4-9-30(26)42(32(27)28)31-19-14-23(20-29(31)36)35-40-33(21-10-15-24(37)16-11-21)39-34(41-35)22-12-17-25(38)18-13-22/h3-20H,1-2H3
InChIKeyHXNICIHHNHBISA-UHFFFAOYSA-N
MW603.33 g/mol
LogP8.17
Rot. Bonds3

About CID 88957715

CID 88957715 (PubChem CID 88957715) has the molecular formula C36H24BBrN4 and a molecular weight of 603.33 g/mol.

Molecular Properties

Compound NameCID 88957715
PubChem CID88957715
Molecular FormulaC36H24BBrN4
Molecular Weight603.33 g/mol
Exact Mass602.13
IUPAC Name—
SMILES[B]c1ccc(-c2nc(-c3ccc(Br)cc3)nc(-c3ccc4c(c3)C(C)(C)c3cccc5c6ccccc6n-4c35)n2)cc1
InChIInChI=1S/C36H24BBrN4/c1-36(2)28-8-5-7-27-26-6-3-4-9-30(26)42(32(27)28)31-19-14-23(20-29(31)36)35-40-33(21-10-15-24(37)16-11-21)39-34(41-35)22-12-17-25(38)18-13-22/h3-20H,1-2H3
InChIKeyHXNICIHHNHBISA-UHFFFAOYSA-N
XLogP8.17
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.33
LogP ≤ 58.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 88957715?
The IUPAC name of CID 88957715 (CID 88957715) is not available.
What is the SMILES notation for CID 88957715?
The canonical SMILES for CID 88957715 is [B]c1ccc(-c2nc(-c3ccc(Br)cc3)nc(-c3ccc4c(c3)C(C)(C)c3cccc5c6ccccc6n-4c35)n2)cc1.
What is the InChIKey of CID 88957715?
The InChIKey is HXNICIHHNHBISA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24BBrN4/c1-36(2)28-8-5-7-27-26-6-3-4-9-30(26)42(32(27)28)31-19-14-23(20-29(31)36)35-40-33(21-10-15-24(37)16-11-21)39-34(41-35)22-12-17-25(38)18-13-22/h3-20H,1-2H3.
What are the key properties of CID 88957715?
CID 88957715 has a molecular weight of 603.33 g/mol, XLogP of 8.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88957715 is sourced from PubChem (CID 88957715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).