18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-dioxa-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene

C24H21BO4S — CID 176586582

About 18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-dioxa-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene

18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-dioxa-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene (PubChem CID 176586582) has the molecular formula C24H21BO4S and a molecular weight of 416.31 g/mol. Its IUPAC name is 18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-dioxa-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-dioxa-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene
• PubChem CID: 176586582
• Molecular Formula: C24H21BO4S
• Molecular Weight: 416.31 g/mol
• Exact Mass: 416.13
• IUPAC Name: 18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-dioxa-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene
• SMILES: CC1(C)OB(c2ccc3c(c2)Oc2cc4c(cc2O3)sc2ccccc24)OC1(C)C
• InChI: InChI=1S/C24H21BO4S/c1-23(2)24(3,4)29-25(28-23)14-9-10-17-18(11-14)27-19-12-16-15-7-5-6-8-21(15)30-22(16)13-20(19)26-17/h5-13H,1-4H3
• InChIKey: WNGDLJXKRHRTDK-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 36.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.31
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-dioxa-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene?

The IUPAC name of 18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-dioxa-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene (CID 176586582) is 18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-dioxa-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene.

What is the SMILES notation for 18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-dioxa-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene?

The canonical SMILES for 18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-dioxa-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene is CC1(C)OB(c2ccc3c(c2)Oc2cc4c(cc2O3)sc2ccccc24)OC1(C)C.

What is the InChIKey of 18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-dioxa-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene?

The InChIKey is WNGDLJXKRHRTDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BO4S/c1-23(2)24(3,4)29-25(28-23)14-9-10-17-18(11-14)27-19-12-16-15-7-5-6-8-21(15)30-22(16)13-20(19)26-17/h5-13H,1-4H3.

What are the key properties of 18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-dioxa-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene?

18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-dioxa-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene has a molecular weight of 416.31 g/mol, XLogP of 6.25, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-dioxa-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene is sourced from PubChem (CID 176586582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).