6-deuterio-2-(8,8,14,14-tetramethyl-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)xanthen-9-one

C37H29NO2 — CID 168812346

About 6-deuterio-2-(8,8,14,14-tetramethyl-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)xanthen-9-one

6-deuterio-2-(8,8,14,14-tetramethyl-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)xanthen-9-one (PubChem CID 168812346) has the molecular formula C37H29NO2 and a molecular weight of 520.65 g/mol. Its IUPAC name is 6-deuterio-2-(8,8,14,14-tetramethyl-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)xanthen-9-one.

Molecular Properties

• Compound Name: 6-deuterio-2-(8,8,14,14-tetramethyl-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)xanthen-9-one
• PubChem CID: 168812346
• Molecular Formula: C37H29NO2
• Molecular Weight: 520.65 g/mol
• Exact Mass: 520.23
• IUPAC Name: 6-deuterio-2-(8,8,14,14-tetramethyl-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)xanthen-9-one
• SMILES: [2H]c1ccc2c(=O)c3cc(-c4ccc5c(c4)C(C)(C)c4cccc6c4N5c4ccccc4C6(C)C)ccc3oc2c1
• InChI: InChI=1S/C37H29NO2/c1-36(2)26-11-6-7-14-30(26)38-31-18-16-23(21-29(31)37(3,4)28-13-9-12-27(36)34(28)38)22-17-19-33-25(20-22)35(39)24-10-5-8-15-32(24)40-33/h5-21H,1-4H3/i8D
• InChIKey: LLTFTKDKQPGIQY-BNEYPBHNSA-N
• XLogP: 9.36
• TPSA: 33.45 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.65
LogP ≤ 5	9.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-deuterio-2-(8,8,14,14-tetramethyl-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)xanthen-9-one?

The IUPAC name of 6-deuterio-2-(8,8,14,14-tetramethyl-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)xanthen-9-one (CID 168812346) is 6-deuterio-2-(8,8,14,14-tetramethyl-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)xanthen-9-one.

What is the SMILES notation for 6-deuterio-2-(8,8,14,14-tetramethyl-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)xanthen-9-one?

The canonical SMILES for 6-deuterio-2-(8,8,14,14-tetramethyl-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)xanthen-9-one is [2H]c1ccc2c(=O)c3cc(-c4ccc5c(c4)C(C)(C)c4cccc6c4N5c4ccccc4C6(C)C)ccc3oc2c1.

What is the InChIKey of 6-deuterio-2-(8,8,14,14-tetramethyl-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)xanthen-9-one?

The InChIKey is LLTFTKDKQPGIQY-BNEYPBHNSA-N. The full InChI is InChI=1S/C37H29NO2/c1-36(2)26-11-6-7-14-30(26)38-31-18-16-23(21-29(31)37(3,4)28-13-9-12-27(36)34(28)38)22-17-19-33-25(20-22)35(39)24-10-5-8-15-32(24)40-33/h5-21H,1-4H3/i8D.

What are the key properties of 6-deuterio-2-(8,8,14,14-tetramethyl-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)xanthen-9-one?

6-deuterio-2-(8,8,14,14-tetramethyl-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)xanthen-9-one has a molecular weight of 520.65 g/mol, XLogP of 9.36, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-deuterio-2-(8,8,14,14-tetramethyl-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)xanthen-9-one is sourced from PubChem (CID 168812346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).