4'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-xanthene]

C37H29BO3S — CID 167340465

About 4'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-xanthene]

4'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-xanthene] (PubChem CID 167340465) has the molecular formula C37H29BO3S and a molecular weight of 564.52 g/mol. Its IUPAC name is 4'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-xanthene].

Molecular Properties

• Compound Name: 4'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-xanthene]
• PubChem CID: 167340465
• Molecular Formula: C37H29BO3S
• Molecular Weight: 564.52 g/mol
• Exact Mass: 564.19
• IUPAC Name: 4'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-xanthene]
• SMILES: CC1(C)OB(c2cccc3c2Oc2ccccc2C32c3ccccc3-c3c2ccc2sc4ccccc4c32)OC1(C)C
• InChI: InChI=1S/C37H29BO3S/c1-35(2)36(3,4)41-38(40-35)28-17-11-16-27-34(28)39-29-18-9-8-15-25(29)37(27)24-14-7-5-12-22(24)32-26(37)20-21-31-33(32)23-13-6-10-19-30(23)42-31/h5-21H,1-4H3
• InChIKey: ZNSBUHCYEGWSED-UHFFFAOYSA-N
• XLogP: 8.82
• TPSA: 27.69 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.52
LogP ≤ 5	8.82
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 4'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-xanthene]?

The IUPAC name of 4'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-xanthene] (CID 167340465) is 4'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-xanthene].

What is the SMILES notation for 4'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-xanthene]?

The canonical SMILES for 4'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-xanthene] is CC1(C)OB(c2cccc3c2Oc2ccccc2C32c3ccccc3-c3c2ccc2sc4ccccc4c32)OC1(C)C.

What is the InChIKey of 4'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-xanthene]?

The InChIKey is ZNSBUHCYEGWSED-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H29BO3S/c1-35(2)36(3,4)41-38(40-35)28-17-11-16-27-34(28)39-29-18-9-8-15-25(29)37(27)24-14-7-5-12-22(24)32-26(37)20-21-31-33(32)23-13-6-10-19-30(23)42-31/h5-21H,1-4H3.

What are the key properties of 4'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-xanthene]?

4'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-xanthene] has a molecular weight of 564.52 g/mol, XLogP of 8.82, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-xanthene] is sourced from PubChem (CID 167340465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).