2-[3-(14,14-dimethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-12-yl)phenyl]xanthen-9-one

C40H27NO3 — CID 168812424

About 2-[3-(14,14-dimethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-12-yl)phenyl]xanthen-9-one

2-[3-(14,14-dimethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-12-yl)phenyl]xanthen-9-one (PubChem CID 168812424) has the molecular formula C40H27NO3 and a molecular weight of 569.66 g/mol. Its IUPAC name is 2-[3-(14,14-dimethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-12-yl)phenyl]xanthen-9-one.

Molecular Properties

• Compound Name: 2-[3-(14,14-dimethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-12-yl)phenyl]xanthen-9-one
• PubChem CID: 168812424
• Molecular Formula: C40H27NO3
• Molecular Weight: 569.66 g/mol
• Exact Mass: 569.20
• IUPAC Name: 2-[3-(14,14-dimethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-12-yl)phenyl]xanthen-9-one
• SMILES: CC1(C)c2ccccc2N2c3ccccc3Oc3ccc(-c4cccc(-c5ccc6oc7ccccc7c(=O)c6c5)c4)c1c32
• InChI: InChI=1S/C40H27NO3/c1-40(2)30-13-4-5-14-31(30)41-32-15-6-8-17-35(32)44-36-21-19-27(37(40)38(36)41)26-11-9-10-24(22-26)25-18-20-34-29(23-25)39(42)28-12-3-7-16-33(28)43-34/h3-23H,1-2H3
• InChIKey: NTJPKGNDTOJLND-UHFFFAOYSA-N
• XLogP: 10.49
• TPSA: 42.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.66
LogP ≤ 5	10.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(14,14-dimethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-12-yl)phenyl]xanthen-9-one?

The IUPAC name of 2-[3-(14,14-dimethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-12-yl)phenyl]xanthen-9-one (CID 168812424) is 2-[3-(14,14-dimethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-12-yl)phenyl]xanthen-9-one.

What is the SMILES notation for 2-[3-(14,14-dimethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-12-yl)phenyl]xanthen-9-one?

The canonical SMILES for 2-[3-(14,14-dimethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-12-yl)phenyl]xanthen-9-one is CC1(C)c2ccccc2N2c3ccccc3Oc3ccc(-c4cccc(-c5ccc6oc7ccccc7c(=O)c6c5)c4)c1c32.

What is the InChIKey of 2-[3-(14,14-dimethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-12-yl)phenyl]xanthen-9-one?

The InChIKey is NTJPKGNDTOJLND-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H27NO3/c1-40(2)30-13-4-5-14-31(30)41-32-15-6-8-17-35(32)44-36-21-19-27(37(40)38(36)41)26-11-9-10-24(22-26)25-18-20-34-29(23-25)39(42)28-12-3-7-16-33(28)43-34/h3-23H,1-2H3.

What are the key properties of 2-[3-(14,14-dimethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-12-yl)phenyl]xanthen-9-one?

2-[3-(14,14-dimethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-12-yl)phenyl]xanthen-9-one has a molecular weight of 569.66 g/mol, XLogP of 10.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(14,14-dimethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-12-yl)phenyl]xanthen-9-one is sourced from PubChem (CID 168812424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).