CID 102456903

C37H28Cl4N4O — CID 102456903

IUPAC—
SMILESCN1C/C(=C\c2ccc(Cl)cc2Cl)C(=O)[C@@]2(C1)[C@H](c1ccc(Cl)cc1Cl)CN(C)[C@@]21c2ccccc2-c2nc3ccccc3nc21
InChIInChI=1S/C37H28Cl4N4O/c1-44-18-22(15-21-11-12-23(38)16-29(21)40)35(46)36(20-44)28(25-14-13-24(39)17-30(25)41)19-45(2)37(36)27-8-4-3-7-26(27)33-34(37)43-32-10-6-5-9-31(32)42-33/h3-17,28H,18-20H2,1-2H3/b22-15+/t28-,36+,37+/m0/s1
InChIKeyRBIVFFCUCHVNLJ-DYVCJEPQSA-N
MW686.47 g/mol
LogP8.78
Rot. Bonds2

About CID 102456903

CID 102456903 (PubChem CID 102456903) has the molecular formula C37H28Cl4N4O and a molecular weight of 686.47 g/mol.

Molecular Properties

Compound NameCID 102456903
PubChem CID102456903
Molecular FormulaC37H28Cl4N4O
Molecular Weight686.47 g/mol
Exact Mass684.10
IUPAC Name—
SMILESCN1C/C(=C\c2ccc(Cl)cc2Cl)C(=O)[C@@]2(C1)[C@H](c1ccc(Cl)cc1Cl)CN(C)[C@@]21c2ccccc2-c2nc3ccccc3nc21
InChIInChI=1S/C37H28Cl4N4O/c1-44-18-22(15-21-11-12-23(38)16-29(21)40)35(46)36(20-44)28(25-14-13-24(39)17-30(25)41)19-45(2)37(36)27-8-4-3-7-26(27)33-34(37)43-32-10-6-5-9-31(32)42-33/h3-17,28H,18-20H2,1-2H3/b22-15+/t28-,36+,37+/m0/s1
InChIKeyRBIVFFCUCHVNLJ-DYVCJEPQSA-N
XLogP8.78
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.47
LogP ≤ 58.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 102456903?
The IUPAC name of CID 102456903 (CID 102456903) is not available.
What is the SMILES notation for CID 102456903?
The canonical SMILES for CID 102456903 is CN1C/C(=C\c2ccc(Cl)cc2Cl)C(=O)[C@@]2(C1)[C@H](c1ccc(Cl)cc1Cl)CN(C)[C@@]21c2ccccc2-c2nc3ccccc3nc21.
What is the InChIKey of CID 102456903?
The InChIKey is RBIVFFCUCHVNLJ-DYVCJEPQSA-N. The full InChI is InChI=1S/C37H28Cl4N4O/c1-44-18-22(15-21-11-12-23(38)16-29(21)40)35(46)36(20-44)28(25-14-13-24(39)17-30(25)41)19-45(2)37(36)27-8-4-3-7-26(27)33-34(37)43-32-10-6-5-9-31(32)42-33/h3-17,28H,18-20H2,1-2H3/b22-15+/t28-,36+,37+/m0/s1.
What are the key properties of CID 102456903?
CID 102456903 has a molecular weight of 686.47 g/mol, XLogP of 8.78, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 102456903 is sourced from PubChem (CID 102456903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).