CID 73346680

C37H32Br2N2O2 — CID 73346680

IUPAC—
SMILESCN1C/C(=C\c2ccccc2Br)C(=O)[C@]2(C1)[C@@H](c1ccccc1Br)[C@@H]1CCCCN1[C@@]21C(=O)c2cccc3cccc1c23
InChIInChI=1S/C37H32Br2N2O2/c1-40-21-25(20-24-10-2-4-16-29(24)38)34(42)36(22-40)33(26-13-3-5-17-30(26)39)31-18-6-7-19-41(31)37(36)28-15-9-12-23-11-8-14-27(32(23)28)35(37)43/h2-5,8-17,20,31,33H,6-7,18-19,21-22H2,1H3/b25-20+/t31-,33-,36-,37-/m0/s1
InChIKeyWQELFSNBISBVGR-RVPFXGPFSA-N
MW696.48 g/mol
LogP7.99
Rot. Bonds2

About CID 73346680

CID 73346680 (PubChem CID 73346680) has the molecular formula C37H32Br2N2O2 and a molecular weight of 696.48 g/mol.

Molecular Properties

Compound NameCID 73346680
PubChem CID73346680
Molecular FormulaC37H32Br2N2O2
Molecular Weight696.48 g/mol
Exact Mass694.08
IUPAC Name—
SMILESCN1C/C(=C\c2ccccc2Br)C(=O)[C@]2(C1)[C@@H](c1ccccc1Br)[C@@H]1CCCCN1[C@@]21C(=O)c2cccc3cccc1c23
InChIInChI=1S/C37H32Br2N2O2/c1-40-21-25(20-24-10-2-4-16-29(24)38)34(42)36(22-40)33(26-13-3-5-17-30(26)39)31-18-6-7-19-41(31)37(36)28-15-9-12-23-11-8-14-27(32(23)28)35(37)43/h2-5,8-17,20,31,33H,6-7,18-19,21-22H2,1H3/b25-20+/t31-,33-,36-,37-/m0/s1
InChIKeyWQELFSNBISBVGR-RVPFXGPFSA-N
XLogP7.99
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.48
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 73346680?
The IUPAC name of CID 73346680 (CID 73346680) is not available.
What is the SMILES notation for CID 73346680?
The canonical SMILES for CID 73346680 is CN1C/C(=C\c2ccccc2Br)C(=O)[C@]2(C1)[C@@H](c1ccccc1Br)[C@@H]1CCCCN1[C@@]21C(=O)c2cccc3cccc1c23.
What is the InChIKey of CID 73346680?
The InChIKey is WQELFSNBISBVGR-RVPFXGPFSA-N. The full InChI is InChI=1S/C37H32Br2N2O2/c1-40-21-25(20-24-10-2-4-16-29(24)38)34(42)36(22-40)33(26-13-3-5-17-30(26)39)31-18-6-7-19-41(31)37(36)28-15-9-12-23-11-8-14-27(32(23)28)35(37)43/h2-5,8-17,20,31,33H,6-7,18-19,21-22H2,1H3/b25-20+/t31-,33-,36-,37-/m0/s1.
What are the key properties of CID 73346680?
CID 73346680 has a molecular weight of 696.48 g/mol, XLogP of 7.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 73346680 is sourced from PubChem (CID 73346680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).