12,13-diphenyl-3,9-dioxa-1,5,7,11-tetrazatetracyclo[9.2.1.05,13.07,12]tetradecane-6,14-dione

C40H36N8O8 — CID 139072823

IUPAC12,13-diphenyl-3,9-dioxa-1,5,7,11-tetrazatetracyclo[9.2.1.05,13.07,12]tetradecane-6,14-dione
SMILESO=C1N2COCN3C(=O)N4COCN1C4(c1ccccc1)C23c1ccccc1.O=C1N2COCN3C(=O)N4COCN1C4(c1ccccc1)C23c1ccccc1
InChIInChI=1S/2C20H18N4O4/c2*25-17-21-11-27-12-22-18(26)24-14-28-13-23(17)20(24,16-9-5-2-6-10-16)19(21,22)15-7-3-1-4-8-15/h2*1-10H,11-14H2
InChIKeyBGTJODZLZKSCFY-UHFFFAOYSA-N
MW756.78 g/mol
LogP4.12
Rot. Bonds4

About 12,13-diphenyl-3,9-dioxa-1,5,7,11-tetrazatetracyclo[9.2.1.05,13.07,12]tetradecane-6,14-dione

12,13-diphenyl-3,9-dioxa-1,5,7,11-tetrazatetracyclo[9.2.1.05,13.07,12]tetradecane-6,14-dione (PubChem CID 139072823) has the molecular formula C40H36N8O8 and a molecular weight of 756.78 g/mol. Its IUPAC name is 12,13-diphenyl-3,9-dioxa-1,5,7,11-tetrazatetracyclo[9.2.1.05,13.07,12]tetradecane-6,14-dione.

Molecular Properties

Compound Name12,13-diphenyl-3,9-dioxa-1,5,7,11-tetrazatetracyclo[9.2.1.05,13.07,12]tetradecane-6,14-dione
PubChem CID139072823
Molecular FormulaC40H36N8O8
Molecular Weight756.78 g/mol
Exact Mass756.27
IUPAC Name12,13-diphenyl-3,9-dioxa-1,5,7,11-tetrazatetracyclo[9.2.1.05,13.07,12]tetradecane-6,14-dione
SMILESO=C1N2COCN3C(=O)N4COCN1C4(c1ccccc1)C23c1ccccc1.O=C1N2COCN3C(=O)N4COCN1C4(c1ccccc1)C23c1ccccc1
InChIInChI=1S/2C20H18N4O4/c2*25-17-21-11-27-12-22-18(26)24-14-28-13-23(17)20(24,16-9-5-2-6-10-16)19(21,22)15-7-3-1-4-8-15/h2*1-10H,11-14H2
InChIKeyBGTJODZLZKSCFY-UHFFFAOYSA-N
XLogP4.12
TPSA131.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500756.78
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 12,13-diphenyl-3,9-dioxa-1,5,7,11-tetrazatetracyclo[9.2.1.05,13.07,12]tetradecane-6,14-dione?
The IUPAC name of 12,13-diphenyl-3,9-dioxa-1,5,7,11-tetrazatetracyclo[9.2.1.05,13.07,12]tetradecane-6,14-dione (CID 139072823) is 12,13-diphenyl-3,9-dioxa-1,5,7,11-tetrazatetracyclo[9.2.1.05,13.07,12]tetradecane-6,14-dione.
What is the SMILES notation for 12,13-diphenyl-3,9-dioxa-1,5,7,11-tetrazatetracyclo[9.2.1.05,13.07,12]tetradecane-6,14-dione?
The canonical SMILES for 12,13-diphenyl-3,9-dioxa-1,5,7,11-tetrazatetracyclo[9.2.1.05,13.07,12]tetradecane-6,14-dione is O=C1N2COCN3C(=O)N4COCN1C4(c1ccccc1)C23c1ccccc1.O=C1N2COCN3C(=O)N4COCN1C4(c1ccccc1)C23c1ccccc1.
What is the InChIKey of 12,13-diphenyl-3,9-dioxa-1,5,7,11-tetrazatetracyclo[9.2.1.05,13.07,12]tetradecane-6,14-dione?
The InChIKey is BGTJODZLZKSCFY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H18N4O4/c2*25-17-21-11-27-12-22-18(26)24-14-28-13-23(17)20(24,16-9-5-2-6-10-16)19(21,22)15-7-3-1-4-8-15/h2*1-10H,11-14H2.
What are the key properties of 12,13-diphenyl-3,9-dioxa-1,5,7,11-tetrazatetracyclo[9.2.1.05,13.07,12]tetradecane-6,14-dione?
12,13-diphenyl-3,9-dioxa-1,5,7,11-tetrazatetracyclo[9.2.1.05,13.07,12]tetradecane-6,14-dione has a molecular weight of 756.78 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 12,13-diphenyl-3,9-dioxa-1,5,7,11-tetrazatetracyclo[9.2.1.05,13.07,12]tetradecane-6,14-dione is sourced from PubChem (CID 139072823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).