2-[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-5-yl)phenyl]-7-tri(propan-2-yl)silylxanthen-9-one

C46H41NO4Si — CID 168812428

About 2-[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-5-yl)phenyl]-7-tri(propan-2-yl)silylxanthen-9-one

2-[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-5-yl)phenyl]-7-tri(propan-2-yl)silylxanthen-9-one (PubChem CID 168812428) has the molecular formula C46H41NO4Si and a molecular weight of 699.92 g/mol. Its IUPAC name is 2-[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-5-yl)phenyl]-7-tri(propan-2-yl)silylxanthen-9-one.

Molecular Properties

• Compound Name: 2-[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-5-yl)phenyl]-7-tri(propan-2-yl)silylxanthen-9-one
• PubChem CID: 168812428
• Molecular Formula: C46H41NO4Si
• Molecular Weight: 699.92 g/mol
• Exact Mass: 699.28
• IUPAC Name: 2-[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-5-yl)phenyl]-7-tri(propan-2-yl)silylxanthen-9-one
• SMILES: CC(C)[Si](c1ccc2oc3ccc(-c4cccc(-c5ccc6c(c5)Oc5cccc7c5N6c5ccccc5O7)c4)cc3c(=O)c2c1)(C(C)C)C(C)C
• InChI: InChI=1S/C46H41NO4Si/c1-27(2)52(28(3)4,29(5)6)34-19-22-40-36(26-34)46(48)35-24-32(18-21-39(35)49-40)30-11-9-12-31(23-30)33-17-20-38-44(25-33)51-43-16-10-15-42-45(43)47(38)37-13-7-8-14-41(37)50-42/h7-29H,1-6H3
• InChIKey: RWFKZBVIGICCFO-UHFFFAOYSA-N
• XLogP: 12.85
• TPSA: 51.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.92
LogP ≤ 5	12.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[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-5-yl)phenyl]-7-tri(propan-2-yl)silylxanthen-9-one?

The IUPAC name of 2-[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-5-yl)phenyl]-7-tri(propan-2-yl)silylxanthen-9-one (CID 168812428) is 2-[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-5-yl)phenyl]-7-tri(propan-2-yl)silylxanthen-9-one.

What is the SMILES notation for 2-[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-5-yl)phenyl]-7-tri(propan-2-yl)silylxanthen-9-one?

The canonical SMILES for 2-[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-5-yl)phenyl]-7-tri(propan-2-yl)silylxanthen-9-one is CC(C)[Si](c1ccc2oc3ccc(-c4cccc(-c5ccc6c(c5)Oc5cccc7c5N6c5ccccc5O7)c4)cc3c(=O)c2c1)(C(C)C)C(C)C.

What is the InChIKey of 2-[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-5-yl)phenyl]-7-tri(propan-2-yl)silylxanthen-9-one?

The InChIKey is RWFKZBVIGICCFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H41NO4Si/c1-27(2)52(28(3)4,29(5)6)34-19-22-40-36(26-34)46(48)35-24-32(18-21-39(35)49-40)30-11-9-12-31(23-30)33-17-20-38-44(25-33)51-43-16-10-15-42-45(43)47(38)37-13-7-8-14-41(37)50-42/h7-29H,1-6H3.

What are the key properties of 2-[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-5-yl)phenyl]-7-tri(propan-2-yl)silylxanthen-9-one?

2-[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-5-yl)phenyl]-7-tri(propan-2-yl)silylxanthen-9-one has a molecular weight of 699.92 g/mol, XLogP of 12.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[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-5-yl)phenyl]-7-tri(propan-2-yl)silylxanthen-9-one is sourced from PubChem (CID 168812428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).