CID 88582080

C29H29BBrN3 — CID 88582080

IUPAC—
SMILES[B]c1cc(Br)cc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3ccc(C(C)(C)C)cc3)n2)c1
InChIInChI=1S/C29H29BBrN3/c1-28(2,3)21-11-7-18(8-12-21)25-32-26(19-9-13-22(14-10-19)29(4,5)6)34-27(33-25)20-15-23(30)17-24(31)16-20/h7-17H,1-6H3
InChIKeyQRYWCTXSOZEURD-UHFFFAOYSA-N
MW510.29 g/mol
LogP7.02
Rot. Bonds3

About CID 88582080

CID 88582080 (PubChem CID 88582080) has the molecular formula C29H29BBrN3 and a molecular weight of 510.29 g/mol.

Molecular Properties

Compound NameCID 88582080
PubChem CID88582080
Molecular FormulaC29H29BBrN3
Molecular Weight510.29 g/mol
Exact Mass509.16
IUPAC Name—
SMILES[B]c1cc(Br)cc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3ccc(C(C)(C)C)cc3)n2)c1
InChIInChI=1S/C29H29BBrN3/c1-28(2,3)21-11-7-18(8-12-21)25-32-26(19-9-13-22(14-10-19)29(4,5)6)34-27(33-25)20-15-23(30)17-24(31)16-20/h7-17H,1-6H3
InChIKeyQRYWCTXSOZEURD-UHFFFAOYSA-N
XLogP7.02
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.29
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 88582080?
The IUPAC name of CID 88582080 (CID 88582080) is not available.
What is the SMILES notation for CID 88582080?
The canonical SMILES for CID 88582080 is [B]c1cc(Br)cc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3ccc(C(C)(C)C)cc3)n2)c1.
What is the InChIKey of CID 88582080?
The InChIKey is QRYWCTXSOZEURD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29BBrN3/c1-28(2,3)21-11-7-18(8-12-21)25-32-26(19-9-13-22(14-10-19)29(4,5)6)34-27(33-25)20-15-23(30)17-24(31)16-20/h7-17H,1-6H3.
What are the key properties of CID 88582080?
CID 88582080 has a molecular weight of 510.29 g/mol, XLogP of 7.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88582080 is sourced from PubChem (CID 88582080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).