CID 90655356

C52H41Cl2N5O4 — CID 90655356

IUPAC—
SMILESO=C(C1CC(c2ccccc2)NC12C(=O)Nc1ccccc12)N1C/C(=C\c2ccc(Cl)cc2)C(=O)C2(C1)C(c1ccc(Cl)cc1)C(c1ccccc1)NC21C(=O)Nc2ccccc21
InChIInChI=1S/C52H41Cl2N5O4/c53-36-23-19-31(20-24-36)27-35-29-59(47(61)40-28-43(32-11-3-1-4-12-32)57-51(40)38-15-7-9-17-41(38)55-48(51)62)30-50(46(35)60)44(33-21-25-37(54)26-22-33)45(34-13-5-2-6-14-34)58-52(50)39-16-8-10-18-42(39)56-49(52)63/h1-27,40,43-45,57-58H,28-30H2,(H,55,62)(H,56,63)/b35-27+
InChIKeyHJVFNWKBWKSMHE-ROMHNNFLSA-N
MW870.84 g/mol
LogP8.95
Rot. Bonds5

About CID 90655356

CID 90655356 (PubChem CID 90655356) has the molecular formula C52H41Cl2N5O4 and a molecular weight of 870.84 g/mol.

Molecular Properties

Compound NameCID 90655356
PubChem CID90655356
Molecular FormulaC52H41Cl2N5O4
Molecular Weight870.84 g/mol
Exact Mass869.25
IUPAC Name—
SMILESO=C(C1CC(c2ccccc2)NC12C(=O)Nc1ccccc12)N1C/C(=C\c2ccc(Cl)cc2)C(=O)C2(C1)C(c1ccc(Cl)cc1)C(c1ccccc1)NC21C(=O)Nc2ccccc21
InChIInChI=1S/C52H41Cl2N5O4/c53-36-23-19-31(20-24-36)27-35-29-59(47(61)40-28-43(32-11-3-1-4-12-32)57-51(40)38-15-7-9-17-41(38)55-48(51)62)30-50(46(35)60)44(33-21-25-37(54)26-22-33)45(34-13-5-2-6-14-34)58-52(50)39-16-8-10-18-42(39)56-49(52)63/h1-27,40,43-45,57-58H,28-30H2,(H,55,62)(H,56,63)/b35-27+
InChIKeyHJVFNWKBWKSMHE-ROMHNNFLSA-N
XLogP8.95
TPSA119.64 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500870.84
LogP ≤ 58.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 90655356?
The IUPAC name of CID 90655356 (CID 90655356) is not available.
What is the SMILES notation for CID 90655356?
The canonical SMILES for CID 90655356 is O=C(C1CC(c2ccccc2)NC12C(=O)Nc1ccccc12)N1C/C(=C\c2ccc(Cl)cc2)C(=O)C2(C1)C(c1ccc(Cl)cc1)C(c1ccccc1)NC21C(=O)Nc2ccccc21.
What is the InChIKey of CID 90655356?
The InChIKey is HJVFNWKBWKSMHE-ROMHNNFLSA-N. The full InChI is InChI=1S/C52H41Cl2N5O4/c53-36-23-19-31(20-24-36)27-35-29-59(47(61)40-28-43(32-11-3-1-4-12-32)57-51(40)38-15-7-9-17-41(38)55-48(51)62)30-50(46(35)60)44(33-21-25-37(54)26-22-33)45(34-13-5-2-6-14-34)58-52(50)39-16-8-10-18-42(39)56-49(52)63/h1-27,40,43-45,57-58H,28-30H2,(H,55,62)(H,56,63)/b35-27+.
What are the key properties of CID 90655356?
CID 90655356 has a molecular weight of 870.84 g/mol, XLogP of 8.95, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90655356 is sourced from PubChem (CID 90655356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).