10-(4,18-dimethyl-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

C32H22BNO2S — CID 170532759

About 10-(4,18-dimethyl-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-(4,18-dimethyl-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 170532759) has the molecular formula C32H22BNO2S and a molecular weight of 495.41 g/mol. Its IUPAC name is 10-(4,18-dimethyl-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-(4,18-dimethyl-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: 170532759
• Molecular Formula: C32H22BNO2S
• Molecular Weight: 495.41 g/mol
• Exact Mass: 495.15
• IUPAC Name: 10-(4,18-dimethyl-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: Cc1ccc2c(c1)B1c3cc(C)ccc3Oc3cc(N4c5ccccc5Sc5ccccc54)cc(c31)O2
• InChI: InChI=1S/C32H22BNO2S/c1-19-11-13-26-22(15-19)33-23-16-20(2)12-14-27(23)36-29-18-21(17-28(35-26)32(29)33)34-24-7-3-5-9-30(24)37-31-10-6-4-8-25(31)34/h3-18H,1-2H3
• InChIKey: KUOXZESNPVQTPX-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 21.70 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.41
LogP ≤ 5	6.97
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-(4,18-dimethyl-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-(4,18-dimethyl-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 170532759) is 10-(4,18-dimethyl-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-(4,18-dimethyl-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-(4,18-dimethyl-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 Cc1ccc2c(c1)B1c3cc(C)ccc3Oc3cc(N4c5ccccc5Sc5ccccc54)cc(c31)O2.

What is the InChIKey of 10-(4,18-dimethyl-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 KUOXZESNPVQTPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22BNO2S/c1-19-11-13-26-22(15-19)33-23-16-20(2)12-14-27(23)36-29-18-21(17-28(35-26)32(29)33)34-24-7-3-5-9-30(24)37-31-10-6-4-8-25(31)34/h3-18H,1-2H3.

What are the key properties of 10-(4,18-dimethyl-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-(4,18-dimethyl-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 495.41 g/mol, XLogP of 6.97, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(4,18-dimethyl-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 170532759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).