CID 88907804

C34H32BBrO — CID 88907804

IUPAC—
SMILES[B]c1ccc2c(c1)C(c1ccc(C(C)(C)C)cc1)(c1ccc(C(C)(C)C)cc1)C(=O)c1cc(Br)ccc1-2
InChIInChI=1S/C34H32BBrO/c1-32(2,3)21-7-11-23(12-8-21)34(24-13-9-22(10-14-24)33(4,5)6)30-19-25(35)15-17-28(30)27-18-16-26(36)20-29(27)31(34)37/h7-20H,1-6H3
InChIKeyNQHZGZRMNKDNFR-UHFFFAOYSA-N
MW547.35 g/mol
LogP8.04
Rot. Bonds2

About CID 88907804

CID 88907804 (PubChem CID 88907804) has the molecular formula C34H32BBrO and a molecular weight of 547.35 g/mol.

Molecular Properties

Compound NameCID 88907804
PubChem CID88907804
Molecular FormulaC34H32BBrO
Molecular Weight547.35 g/mol
Exact Mass546.17
IUPAC Name—
SMILES[B]c1ccc2c(c1)C(c1ccc(C(C)(C)C)cc1)(c1ccc(C(C)(C)C)cc1)C(=O)c1cc(Br)ccc1-2
InChIInChI=1S/C34H32BBrO/c1-32(2,3)21-7-11-23(12-8-21)34(24-13-9-22(10-14-24)33(4,5)6)30-19-25(35)15-17-28(30)27-18-16-26(36)20-29(27)31(34)37/h7-20H,1-6H3
InChIKeyNQHZGZRMNKDNFR-UHFFFAOYSA-N
XLogP8.04
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.35
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 88907804?
The IUPAC name of CID 88907804 (CID 88907804) is not available.
What is the SMILES notation for CID 88907804?
The canonical SMILES for CID 88907804 is [B]c1ccc2c(c1)C(c1ccc(C(C)(C)C)cc1)(c1ccc(C(C)(C)C)cc1)C(=O)c1cc(Br)ccc1-2.
What is the InChIKey of CID 88907804?
The InChIKey is NQHZGZRMNKDNFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32BBrO/c1-32(2,3)21-7-11-23(12-8-21)34(24-13-9-22(10-14-24)33(4,5)6)30-19-25(35)15-17-28(30)27-18-16-26(36)20-29(27)31(34)37/h7-20H,1-6H3.
What are the key properties of CID 88907804?
CID 88907804 has a molecular weight of 547.35 g/mol, XLogP of 8.04, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88907804 is sourced from PubChem (CID 88907804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).