17-(3-tert-butylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-5,11-bis(3,6-ditert-butylcarbazol-9-yl)spiro[8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-14,9'-thioxanthene]

C97H94BN3S — CID 171596462

About 17-(3-tert-butylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-5,11-bis(3,6-ditert-butylcarbazol-9-yl)spiro[8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-14,9'-thioxanthene]

17-(3-tert-butylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-5,11-bis(3,6-ditert-butylcarbazol-9-yl)spiro[8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-14,9'-thioxanthene] (PubChem CID 171596462) has the molecular formula C97H94BN3S and a molecular weight of 1344.72 g/mol. Its IUPAC name is 17-(3-tert-butylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-5,11-bis(3,6-ditert-butylcarbazol-9-yl)spiro[8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-14,9'-thioxanthene].

Molecular Properties

• Compound Name: 17-(3-tert-butylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-5,11-bis(3,6-ditert-butylcarbazol-9-yl)spiro[8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-14,9'-thioxanthene]
• PubChem CID: 171596462
• Molecular Formula: C97H94BN3S
• Molecular Weight: 1344.72 g/mol
• Exact Mass: 1343.73
• IUPAC Name: 17-(3-tert-butylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-5,11-bis(3,6-ditert-butylcarbazol-9-yl)spiro[8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-14,9'-thioxanthene]
• SMILES: CC(C)(C)c1cccc(-c2ccc3c(c2)C2(c4ccccc4Sc4ccccc42)c2cc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)cc4c2B3c2ccc(-n3c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc53)cc2N4c2ccc(C(C)(C)C)cc2-c2ccccc2)c1
• InChI: InChI=1S/C97H94BN3S/c1-91(2,3)62-30-26-29-60(49-62)61-35-42-79-77(50-61)97(75-31-22-24-33-88(75)102-89-34-25-23-32-76(89)97)78-56-69(100-84-47-39-66(95(13,14)15)54-73(84)74-55-67(96(16,17)18)40-48-85(74)100)58-87-90(78)98(79)80-43-41-68(57-86(80)101(87)81-44-36-63(92(4,5)6)51-70(81)59-27-20-19-21-28-59)99-82-45-37-64(93(7,8)9)52-71(82)72-53-65(94(10,11)12)38-46-83(72)99/h19-58H,1-18H3
• InChIKey: GCIBEARKWTZTPZ-UHFFFAOYSA-N
• XLogP: 24.46
• TPSA: 13.10 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1344.72
LogP ≤ 5	24.46
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 17-(3-tert-butylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-5,11-bis(3,6-ditert-butylcarbazol-9-yl)spiro[8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-14,9'-thioxanthene]?

The IUPAC name of 17-(3-tert-butylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-5,11-bis(3,6-ditert-butylcarbazol-9-yl)spiro[8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-14,9'-thioxanthene] (CID 171596462) is 17-(3-tert-butylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-5,11-bis(3,6-ditert-butylcarbazol-9-yl)spiro[8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-14,9'-thioxanthene].

What is the SMILES notation for 17-(3-tert-butylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-5,11-bis(3,6-ditert-butylcarbazol-9-yl)spiro[8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-14,9'-thioxanthene]?

The canonical SMILES for 17-(3-tert-butylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-5,11-bis(3,6-ditert-butylcarbazol-9-yl)spiro[8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-14,9'-thioxanthene] is CC(C)(C)c1cccc(-c2ccc3c(c2)C2(c4ccccc4Sc4ccccc42)c2cc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)cc4c2B3c2ccc(-n3c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc53)cc2N4c2ccc(C(C)(C)C)cc2-c2ccccc2)c1.

What is the InChIKey of 17-(3-tert-butylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-5,11-bis(3,6-ditert-butylcarbazol-9-yl)spiro[8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-14,9'-thioxanthene]?

The InChIKey is GCIBEARKWTZTPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C97H94BN3S/c1-91(2,3)62-30-26-29-60(49-62)61-35-42-79-77(50-61)97(75-31-22-24-33-88(75)102-89-34-25-23-32-76(89)97)78-56-69(100-84-47-39-66(95(13,14)15)54-73(84)74-55-67(96(16,17)18)40-48-85(74)100)58-87-90(78)98(79)80-43-41-68(57-86(80)101(87)81-44-36-63(92(4,5)6)51-70(81)59-27-20-19-21-28-59)99-82-45-37-64(93(7,8)9)52-71(82)72-53-65(94(10,11)12)38-46-83(72)99/h19-58H,1-18H3.

What are the key properties of 17-(3-tert-butylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-5,11-bis(3,6-ditert-butylcarbazol-9-yl)spiro[8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-14,9'-thioxanthene]?

17-(3-tert-butylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-5,11-bis(3,6-ditert-butylcarbazol-9-yl)spiro[8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-14,9'-thioxanthene] has a molecular weight of 1344.72 g/mol, XLogP of 24.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 17-(3-tert-butylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-5,11-bis(3,6-ditert-butylcarbazol-9-yl)spiro[8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-14,9'-thioxanthene] is sourced from PubChem (CID 171596462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).