3-[3-(14-oxa-5,9-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-9-yl)phenyl]xanthen-9-one

C36H20N2O3 — CID 146186109

About 3-[3-(14-oxa-5,9-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-9-yl)phenyl]xanthen-9-one

3-[3-(14-oxa-5,9-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-9-yl)phenyl]xanthen-9-one (PubChem CID 146186109) has the molecular formula C36H20N2O3 and a molecular weight of 528.57 g/mol. Its IUPAC name is 3-[3-(14-oxa-5,9-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-9-yl)phenyl]xanthen-9-one.

Molecular Properties

• Compound Name: 3-[3-(14-oxa-5,9-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-9-yl)phenyl]xanthen-9-one
• PubChem CID: 146186109
• Molecular Formula: C36H20N2O3
• Molecular Weight: 528.57 g/mol
• Exact Mass: 528.15
• IUPAC Name: 3-[3-(14-oxa-5,9-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-9-yl)phenyl]xanthen-9-one
• SMILES: O=c1c2ccccc2oc2cc(-c3cccc(-n4c5ccncc5c5c6c(ccc54)oc4ccccc46)c3)ccc12
• InChI: InChI=1S/C36H20N2O3/c39-36-25-9-2-4-11-31(25)41-33-19-22(12-13-26(33)36)21-6-5-7-23(18-21)38-28-16-17-37-20-27(28)34-29(38)14-15-32-35(34)24-8-1-3-10-30(24)40-32/h1-20H
• InChIKey: JFPXRRFMUKCKKC-UHFFFAOYSA-N
• XLogP: 9.00
• TPSA: 61.17 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.57
LogP ≤ 5	9.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-(14-oxa-5,9-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-9-yl)phenyl]xanthen-9-one?

The IUPAC name of 3-[3-(14-oxa-5,9-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-9-yl)phenyl]xanthen-9-one (CID 146186109) is 3-[3-(14-oxa-5,9-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-9-yl)phenyl]xanthen-9-one.

What is the SMILES notation for 3-[3-(14-oxa-5,9-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-9-yl)phenyl]xanthen-9-one?

The canonical SMILES for 3-[3-(14-oxa-5,9-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-9-yl)phenyl]xanthen-9-one is O=c1c2ccccc2oc2cc(-c3cccc(-n4c5ccncc5c5c6c(ccc54)oc4ccccc46)c3)ccc12.

What is the InChIKey of 3-[3-(14-oxa-5,9-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-9-yl)phenyl]xanthen-9-one?

The InChIKey is JFPXRRFMUKCKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H20N2O3/c39-36-25-9-2-4-11-31(25)41-33-19-22(12-13-26(33)36)21-6-5-7-23(18-21)38-28-16-17-37-20-27(28)34-29(38)14-15-32-35(34)24-8-1-3-10-30(24)40-32/h1-20H.

What are the key properties of 3-[3-(14-oxa-5,9-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-9-yl)phenyl]xanthen-9-one?

3-[3-(14-oxa-5,9-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-9-yl)phenyl]xanthen-9-one has a molecular weight of 528.57 g/mol, XLogP of 9.00, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(14-oxa-5,9-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-9-yl)phenyl]xanthen-9-one is sourced from PubChem (CID 146186109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).