10-(5,17-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)phenothiazine

C38H34BNO2S — CID 160797933

About 10-(5,17-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)phenothiazine

10-(5,17-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)phenothiazine (PubChem CID 160797933) has the molecular formula C38H34BNO2S and a molecular weight of 579.57 g/mol. Its IUPAC name is 10-(5,17-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)phenothiazine.

Molecular Properties

• Compound Name: 10-(5,17-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)phenothiazine
• PubChem CID: 160797933
• Molecular Formula: C38H34BNO2S
• Molecular Weight: 579.57 g/mol
• Exact Mass: 579.24
• IUPAC Name: 10-(5,17-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)phenothiazine
• SMILES: CC(C)(C)c1ccc2c(c1)Oc1cc(N3c4ccccc4Sc4ccccc43)cc3c1B2c1ccc(C(C)(C)C)cc1O3
• InChI: InChI=1S/C38H34BNO2S/c1-37(2,3)23-15-17-26-30(19-23)41-32-21-25(40-28-11-7-9-13-34(28)43-35-14-10-8-12-29(35)40)22-33-36(32)39(26)27-18-16-24(38(4,5)6)20-31(27)42-33/h7-22H,1-6H3
• InChIKey: NJUHTVUXJXEEJY-UHFFFAOYSA-N
• XLogP: 8.94
• TPSA: 21.70 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.57
LogP ≤ 5	8.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-(5,17-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)phenothiazine?

The IUPAC name of 10-(5,17-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)phenothiazine (CID 160797933) is 10-(5,17-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)phenothiazine.

What is the SMILES notation for 10-(5,17-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)phenothiazine?

The canonical SMILES for 10-(5,17-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)phenothiazine is CC(C)(C)c1ccc2c(c1)Oc1cc(N3c4ccccc4Sc4ccccc43)cc3c1B2c1ccc(C(C)(C)C)cc1O3.

What is the InChIKey of 10-(5,17-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)phenothiazine?

The InChIKey is NJUHTVUXJXEEJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34BNO2S/c1-37(2,3)23-15-17-26-30(19-23)41-32-21-25(40-28-11-7-9-13-34(28)43-35-14-10-8-12-29(35)40)22-33-36(32)39(26)27-18-16-24(38(4,5)6)20-31(27)42-33/h7-22H,1-6H3.

What are the key properties of 10-(5,17-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)phenothiazine?

10-(5,17-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)phenothiazine has a molecular weight of 579.57 g/mol, XLogP of 8.94, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(5,17-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)phenothiazine is sourced from PubChem (CID 160797933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).