CID 88957716

C40H32BBrN4 — CID 88957716

IUPAC—
SMILES[B]c1cc(C(C)(C)C)c2c(c1)C(C)(C)c1cc(Br)cc3c4cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)ccc4n-2c13
InChIInChI=1S/C40H32BBrN4/c1-39(2,3)30-19-26(41)20-31-35(30)46-33-17-16-25(18-28(33)29-21-27(42)22-32(34(29)46)40(31,4)5)38-44-36(23-12-8-6-9-13-23)43-37(45-38)24-14-10-7-11-15-24/h6-22H,1-5H3
InChIKeyZZDJURJPBKQFCN-UHFFFAOYSA-N
MW659.44 g/mol
LogP9.46
Rot. Bonds3

About CID 88957716

CID 88957716 (PubChem CID 88957716) has the molecular formula C40H32BBrN4 and a molecular weight of 659.44 g/mol.

Molecular Properties

Compound NameCID 88957716
PubChem CID88957716
Molecular FormulaC40H32BBrN4
Molecular Weight659.44 g/mol
Exact Mass658.19
IUPAC Name—
SMILES[B]c1cc(C(C)(C)C)c2c(c1)C(C)(C)c1cc(Br)cc3c4cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)ccc4n-2c13
InChIInChI=1S/C40H32BBrN4/c1-39(2,3)30-19-26(41)20-31-35(30)46-33-17-16-25(18-28(33)29-21-27(42)22-32(34(29)46)40(31,4)5)38-44-36(23-12-8-6-9-13-23)43-37(45-38)24-14-10-7-11-15-24/h6-22H,1-5H3
InChIKeyZZDJURJPBKQFCN-UHFFFAOYSA-N
XLogP9.46
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.44
LogP ≤ 59.46
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 88957716?
The IUPAC name of CID 88957716 (CID 88957716) is not available.
What is the SMILES notation for CID 88957716?
The canonical SMILES for CID 88957716 is [B]c1cc(C(C)(C)C)c2c(c1)C(C)(C)c1cc(Br)cc3c4cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)ccc4n-2c13.
What is the InChIKey of CID 88957716?
The InChIKey is ZZDJURJPBKQFCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32BBrN4/c1-39(2,3)30-19-26(41)20-31-35(30)46-33-17-16-25(18-28(33)29-21-27(42)22-32(34(29)46)40(31,4)5)38-44-36(23-12-8-6-9-13-23)43-37(45-38)24-14-10-7-11-15-24/h6-22H,1-5H3.
What are the key properties of CID 88957716?
CID 88957716 has a molecular weight of 659.44 g/mol, XLogP of 9.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88957716 is sourced from PubChem (CID 88957716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).