2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-7-[3-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)phenyl]xanthen-9-one

C43H29N3O5 — CID 168812303

About 2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-7-[3-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)phenyl]xanthen-9-one

2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-7-[3-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)phenyl]xanthen-9-one (PubChem CID 168812303) has the molecular formula C43H29N3O5 and a molecular weight of 667.72 g/mol. Its IUPAC name is 2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-7-[3-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)phenyl]xanthen-9-one.

Molecular Properties

• Compound Name: 2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-7-[3-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)phenyl]xanthen-9-one
• PubChem CID: 168812303
• Molecular Formula: C43H29N3O5
• Molecular Weight: 667.72 g/mol
• Exact Mass: 667.21
• IUPAC Name: 2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-7-[3-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)phenyl]xanthen-9-one
• SMILES: CC(C)(C)c1nnc(-c2ccc3oc4ccc(-c5cccc(-c6ccc7c(c6)N6c8ccccc8Oc8cccc(c86)O7)c5)cc4c(=O)c3c2)o1
• InChI: InChI=1S/C43H29N3O5/c1-43(2,3)42-45-44-41(51-42)28-16-18-34-30(22-28)40(47)29-21-26(14-17-33(29)48-34)24-8-6-9-25(20-24)27-15-19-36-32(23-27)46-31-10-4-5-11-35(31)49-37-12-7-13-38(50-36)39(37)46/h4-23H,1-3H3
• InChIKey: YVSZZPJAVHUBLZ-UHFFFAOYSA-N
• XLogP: 11.31
• TPSA: 90.83 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.72
LogP ≤ 5	11.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-7-[3-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)phenyl]xanthen-9-one?

The IUPAC name of 2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-7-[3-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)phenyl]xanthen-9-one (CID 168812303) is 2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-7-[3-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)phenyl]xanthen-9-one.

What is the SMILES notation for 2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-7-[3-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)phenyl]xanthen-9-one?

The canonical SMILES for 2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-7-[3-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)phenyl]xanthen-9-one is CC(C)(C)c1nnc(-c2ccc3oc4ccc(-c5cccc(-c6ccc7c(c6)N6c8ccccc8Oc8cccc(c86)O7)c5)cc4c(=O)c3c2)o1.

What is the InChIKey of 2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-7-[3-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)phenyl]xanthen-9-one?

The InChIKey is YVSZZPJAVHUBLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H29N3O5/c1-43(2,3)42-45-44-41(51-42)28-16-18-34-30(22-28)40(47)29-21-26(14-17-33(29)48-34)24-8-6-9-25(20-24)27-15-19-36-32(23-27)46-31-10-4-5-11-35(31)49-37-12-7-13-38(50-36)39(37)46/h4-23H,1-3H3.

What are the key properties of 2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-7-[3-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)phenyl]xanthen-9-one?

2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-7-[3-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)phenyl]xanthen-9-one has a molecular weight of 667.72 g/mol, XLogP of 11.31, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-7-[3-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)phenyl]xanthen-9-one is sourced from PubChem (CID 168812303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).