2'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene];3'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene];4'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene];4'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-xanthene]

C148H120B4N4O9S3 — CID 157422788

About 2'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene];3'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene];4'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene];4'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-xanthene]

2'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene];3'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene];4'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene];4'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-xanthene] (PubChem CID 157422788) has the molecular formula C148H120B4N4O9S3 and a molecular weight of 2238.06 g/mol. Its IUPAC name is 2'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene];3'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene];4'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene];4'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-xanthene].

Molecular Properties

• Compound Name: 2'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene];3'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene];4'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene];4'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-xanthene]
• PubChem CID: 157422788
• Molecular Formula: C148H120B4N4O9S3
• Molecular Weight: 2238.06 g/mol
• Exact Mass: 2236.86
• IUPAC Name: 2'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene];3'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene];4'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene];4'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-xanthene]
• SMILES: CC1(C)OB(c2ccc3c(c2)C2(c4ccccc4S3)c3ccccc3-n3c4ccccc4c4cccc2c43)OC1(C)C.CC1(C)OB(c2ccc3c(c2)Sc2ccccc2C32c3ccccc3-n3c4ccccc4c4cccc2c43)OC1(C)C.CC1(C)OB(c2cccc3c2Oc2ccccc2C32c3ccccc3-n3c4ccccc4c4cccc2c43)OC1(C)C.CC1(C)OB(c2cccc3c2Sc2ccccc2C32c3ccccc3-n3c4ccccc4c4cccc2c43)OC1(C)C
• InChI: InChI=1S/C37H30BNO3.3C37H30BNO2S/c1-35(2)36(3,4)42-38(41-35)29-19-12-18-28-34(29)40-32-22-10-7-16-26(32)37(28)25-15-6-9-21-31(25)39-30-20-8-5-13-23(30)24-14-11-17-27(37)33(24)39;1-35(2)36(3,4)41-38(40-35)29-19-12-18-28-34(29)42-32-22-10-7-16-26(32)37(28)25-15-6-9-21-31(25)39-30-20-8-5-13-23(30)24-14-11-17-27(37)33(24)39;1-35(2)36(3,4)41-38(40-35)23-20-21-28-33(22-23)42-32-19-10-7-15-27(32)37(28)26-14-6-9-18-31(26)39-30-17-8-5-12-24(30)25-13-11-16-29(37)34(25)39;1-35(2)36(3,4)41-38(40-35)23-20-21-33-29(22-23)37(27-15-7-10-19-32(27)42-33)26-14-6-9-18-31(26)39-30-17-8-5-12-24(30)25-13-11-16-28(37)34(25)39/h4*5-22H,1-4H3
• InChIKey: BPPKDYROVIRSBH-UHFFFAOYSA-N
• XLogP: 32.62
• TPSA: 102.79 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 4
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2238.06
LogP ≤ 5	32.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene];3'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene];4'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene];4'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-xanthene]?

The IUPAC name of 2'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene];3'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene];4'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene];4'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-xanthene] (CID 157422788) is 2'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene];3'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene];4'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene];4'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-xanthene].

What is the SMILES notation for 2'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene];3'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene];4'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene];4'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-xanthene]?

The canonical SMILES for 2'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene];3'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene];4'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene];4'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-xanthene] is CC1(C)OB(c2ccc3c(c2)C2(c4ccccc4S3)c3ccccc3-n3c4ccccc4c4cccc2c43)OC1(C)C.CC1(C)OB(c2ccc3c(c2)Sc2ccccc2C32c3ccccc3-n3c4ccccc4c4cccc2c43)OC1(C)C.CC1(C)OB(c2cccc3c2Oc2ccccc2C32c3ccccc3-n3c4ccccc4c4cccc2c43)OC1(C)C.CC1(C)OB(c2cccc3c2Sc2ccccc2C32c3ccccc3-n3c4ccccc4c4cccc2c43)OC1(C)C.

What is the InChIKey of 2'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene];3'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene];4'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene];4'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-xanthene]?

The InChIKey is BPPKDYROVIRSBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30BNO3.3C37H30BNO2S/c1-35(2)36(3,4)42-38(41-35)29-19-12-18-28-34(29)40-32-22-10-7-16-26(32)37(28)25-15-6-9-21-31(25)39-30-20-8-5-13-23(30)24-14-11-17-27(37)33(24)39;1-35(2)36(3,4)41-38(40-35)29-19-12-18-28-34(29)42-32-22-10-7-16-26(32)37(28)25-15-6-9-21-31(25)39-30-20-8-5-13-23(30)24-14-11-17-27(37)33(24)39;1-35(2)36(3,4)41-38(40-35)23-20-21-28-33(22-23)42-32-19-10-7-15-27(32)37(28)26-14-6-9-18-31(26)39-30-17-8-5-12-24(30)25-13-11-16-29(37)34(25)39;1-35(2)36(3,4)41-38(40-35)23-20-21-33-29(22-23)37(27-15-7-10-19-32(27)42-33)26-14-6-9-18-31(26)39-30-17-8-5-12-24(30)25-13-11-16-28(37)34(25)39/h4*5-22H,1-4H3.

What are the key properties of 2'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene];3'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene];4'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene];4'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-xanthene]?

2'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene];3'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene];4'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene];4'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-xanthene] has a molecular weight of 2238.06 g/mol, XLogP of 32.62, 4 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene];3'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene];4'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene];4'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-xanthene] is sourced from PubChem (CID 157422788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).