4,10-bis(3-chlorophenyl)-1-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone

C30H20Cl2N2O4 — CID 3114539

IUPAC4,10-bis(3-chlorophenyl)-1-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
SMILESO=C1C2C3C=CC(c4ccccc4)(C2C(=O)N1c1cccc(Cl)c1)C1C(=O)N(c2cccc(Cl)c2)C(=O)C31
InChIInChI=1S/C30H20Cl2N2O4/c31-17-8-4-10-19(14-17)33-26(35)22-21-12-13-30(24(22)28(33)37,16-6-2-1-3-7-16)25-23(21)27(36)34(29(25)38)20-11-5-9-18(32)15-20/h1-15,21-25H
InChIKeyCCBGQADYLXJOKE-UHFFFAOYSA-N
MW543.41 g/mol
LogP5.04
Rot. Bonds3

About 4,10-bis(3-chlorophenyl)-1-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone

4,10-bis(3-chlorophenyl)-1-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone (PubChem CID 3114539) has the molecular formula C30H20Cl2N2O4 and a molecular weight of 543.41 g/mol. Its IUPAC name is 4,10-bis(3-chlorophenyl)-1-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone.

Molecular Properties

Compound Name4,10-bis(3-chlorophenyl)-1-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
PubChem CID3114539
Molecular FormulaC30H20Cl2N2O4
Molecular Weight543.41 g/mol
Exact Mass542.08
IUPAC Name4,10-bis(3-chlorophenyl)-1-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
SMILESO=C1C2C3C=CC(c4ccccc4)(C2C(=O)N1c1cccc(Cl)c1)C1C(=O)N(c2cccc(Cl)c2)C(=O)C31
InChIInChI=1S/C30H20Cl2N2O4/c31-17-8-4-10-19(14-17)33-26(35)22-21-12-13-30(24(22)28(33)37,16-6-2-1-3-7-16)25-23(21)27(36)34(29(25)38)20-11-5-9-18(32)15-20/h1-15,21-25H
InChIKeyCCBGQADYLXJOKE-UHFFFAOYSA-N
XLogP5.04
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.41
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,10-bis(3-chlorophenyl)-1-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone?
The IUPAC name of 4,10-bis(3-chlorophenyl)-1-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone (CID 3114539) is 4,10-bis(3-chlorophenyl)-1-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone.
What is the SMILES notation for 4,10-bis(3-chlorophenyl)-1-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone?
The canonical SMILES for 4,10-bis(3-chlorophenyl)-1-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone is O=C1C2C3C=CC(c4ccccc4)(C2C(=O)N1c1cccc(Cl)c1)C1C(=O)N(c2cccc(Cl)c2)C(=O)C31.
What is the InChIKey of 4,10-bis(3-chlorophenyl)-1-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone?
The InChIKey is CCBGQADYLXJOKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20Cl2N2O4/c31-17-8-4-10-19(14-17)33-26(35)22-21-12-13-30(24(22)28(33)37,16-6-2-1-3-7-16)25-23(21)27(36)34(29(25)38)20-11-5-9-18(32)15-20/h1-15,21-25H.
What are the key properties of 4,10-bis(3-chlorophenyl)-1-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone?
4,10-bis(3-chlorophenyl)-1-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone has a molecular weight of 543.41 g/mol, XLogP of 5.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,10-bis(3-chlorophenyl)-1-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone is sourced from PubChem (CID 3114539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).