2-(14,14-dimethyl-8-oxa-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)-7-pyridin-4-ylxanthen-9-one

C39H26N2O3 — CID 168812359

About 2-(14,14-dimethyl-8-oxa-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)-7-pyridin-4-ylxanthen-9-one

2-(14,14-dimethyl-8-oxa-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)-7-pyridin-4-ylxanthen-9-one (PubChem CID 168812359) has the molecular formula C39H26N2O3 and a molecular weight of 570.65 g/mol. Its IUPAC name is 2-(14,14-dimethyl-8-oxa-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)-7-pyridin-4-ylxanthen-9-one.

Molecular Properties

• Compound Name: 2-(14,14-dimethyl-8-oxa-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)-7-pyridin-4-ylxanthen-9-one
• PubChem CID: 168812359
• Molecular Formula: C39H26N2O3
• Molecular Weight: 570.65 g/mol
• Exact Mass: 570.19
• IUPAC Name: 2-(14,14-dimethyl-8-oxa-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)-7-pyridin-4-ylxanthen-9-one
• SMILES: CC1(C)c2ccccc2N2c3cc(-c4ccc5oc6ccc(-c7ccncc7)cc6c(=O)c5c4)ccc3Oc3cccc1c32
• InChI: InChI=1S/C39H26N2O3/c1-39(2)29-6-3-4-8-31(29)41-32-22-26(12-15-35(32)44-36-9-5-7-30(39)37(36)41)25-11-14-34-28(21-25)38(42)27-20-24(10-13-33(27)43-34)23-16-18-40-19-17-23/h3-22H,1-2H3
• InChIKey: GWGSNIDYEINVAG-UHFFFAOYSA-N
• XLogP: 9.89
• TPSA: 55.57 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.65
LogP ≤ 5	9.89
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 2-(14,14-dimethyl-8-oxa-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)-7-pyridin-4-ylxanthen-9-one?

The IUPAC name of 2-(14,14-dimethyl-8-oxa-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)-7-pyridin-4-ylxanthen-9-one (CID 168812359) is 2-(14,14-dimethyl-8-oxa-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)-7-pyridin-4-ylxanthen-9-one.

What is the SMILES notation for 2-(14,14-dimethyl-8-oxa-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)-7-pyridin-4-ylxanthen-9-one?

The canonical SMILES for 2-(14,14-dimethyl-8-oxa-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)-7-pyridin-4-ylxanthen-9-one is CC1(C)c2ccccc2N2c3cc(-c4ccc5oc6ccc(-c7ccncc7)cc6c(=O)c5c4)ccc3Oc3cccc1c32.

What is the InChIKey of 2-(14,14-dimethyl-8-oxa-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)-7-pyridin-4-ylxanthen-9-one?

The InChIKey is GWGSNIDYEINVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H26N2O3/c1-39(2)29-6-3-4-8-31(29)41-32-22-26(12-15-35(32)44-36-9-5-7-30(39)37(36)41)25-11-14-34-28(21-25)38(42)27-20-24(10-13-33(27)43-34)23-16-18-40-19-17-23/h3-22H,1-2H3.

What are the key properties of 2-(14,14-dimethyl-8-oxa-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)-7-pyridin-4-ylxanthen-9-one?

2-(14,14-dimethyl-8-oxa-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)-7-pyridin-4-ylxanthen-9-one has a molecular weight of 570.65 g/mol, XLogP of 9.89, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(14,14-dimethyl-8-oxa-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)-7-pyridin-4-ylxanthen-9-one is sourced from PubChem (CID 168812359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).