8-(4-tert-butyl-2,6-diphenylphenyl)-5,11-bis(3,6-ditert-butylcarbazol-9-yl)-18-(2,3,4,5,6-pentadeuteriophenyl)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'-xanthene]

C99H90BN3O — CID 171596580

About 8-(4-tert-butyl-2,6-diphenylphenyl)-5,11-bis(3,6-ditert-butylcarbazol-9-yl)-18-(2,3,4,5,6-pentadeuteriophenyl)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'-xanthene]

8-(4-tert-butyl-2,6-diphenylphenyl)-5,11-bis(3,6-ditert-butylcarbazol-9-yl)-18-(2,3,4,5,6-pentadeuteriophenyl)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'-xanthene] (PubChem CID 171596580) has the molecular formula C99H90BN3O and a molecular weight of 1353.67 g/mol. Its IUPAC name is 8-(4-tert-butyl-2,6-diphenylphenyl)-5,11-bis(3,6-ditert-butylcarbazol-9-yl)-18-(2,3,4,5,6-pentadeuteriophenyl)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'-xanthene].

Molecular Properties

• Compound Name: 8-(4-tert-butyl-2,6-diphenylphenyl)-5,11-bis(3,6-ditert-butylcarbazol-9-yl)-18-(2,3,4,5,6-pentadeuteriophenyl)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'-xanthene]
• PubChem CID: 171596580
• Molecular Formula: C99H90BN3O
• Molecular Weight: 1353.67 g/mol
• Exact Mass: 1352.75
• IUPAC Name: 8-(4-tert-butyl-2,6-diphenylphenyl)-5,11-bis(3,6-ditert-butylcarbazol-9-yl)-18-(2,3,4,5,6-pentadeuteriophenyl)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'-xanthene]
• SMILES: [2H]c1c([2H])c([2H])c(-c2ccc3c(c2)B2c4ccc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)cc4N(c4c(-c5ccccc5)cc(C(C)(C)C)cc4-c4ccccc4)c4cc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)cc(c42)C32c3ccccc3Oc3ccccc32)c([2H])c1[2H]
• InChI: InChI=1S/C99H90BN3O/c1-94(2,3)65-40-47-84-74(52-65)75-53-66(95(4,5)6)41-48-85(75)101(84)70-44-46-82-88(59-70)103(93-72(62-31-21-17-22-32-62)56-69(98(13,14)15)57-73(93)63-33-23-18-24-34-63)89-60-71(102-86-49-42-67(96(7,8)9)54-76(86)77-55-68(97(10,11)12)43-50-87(77)102)58-81-92(89)100(82)83-51-64(61-29-19-16-20-30-61)39-45-78(83)99(81)79-35-25-27-37-90(79)104-91-38-28-26-36-80(91)99/h16-60H,1-15H3/i16D,19D,20D,29D,30D
• InChIKey: VRCDEXYFYQTCPJ-IEMRWTOSSA-N
• XLogP: 24.47
• TPSA: 22.33 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1353.67
LogP ≤ 5	24.47
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 8-(4-tert-butyl-2,6-diphenylphenyl)-5,11-bis(3,6-ditert-butylcarbazol-9-yl)-18-(2,3,4,5,6-pentadeuteriophenyl)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'-xanthene]?

The IUPAC name of 8-(4-tert-butyl-2,6-diphenylphenyl)-5,11-bis(3,6-ditert-butylcarbazol-9-yl)-18-(2,3,4,5,6-pentadeuteriophenyl)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'-xanthene] (CID 171596580) is 8-(4-tert-butyl-2,6-diphenylphenyl)-5,11-bis(3,6-ditert-butylcarbazol-9-yl)-18-(2,3,4,5,6-pentadeuteriophenyl)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'-xanthene].

What is the SMILES notation for 8-(4-tert-butyl-2,6-diphenylphenyl)-5,11-bis(3,6-ditert-butylcarbazol-9-yl)-18-(2,3,4,5,6-pentadeuteriophenyl)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'-xanthene]?

The canonical SMILES for 8-(4-tert-butyl-2,6-diphenylphenyl)-5,11-bis(3,6-ditert-butylcarbazol-9-yl)-18-(2,3,4,5,6-pentadeuteriophenyl)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'-xanthene] is [2H]c1c([2H])c([2H])c(-c2ccc3c(c2)B2c4ccc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)cc4N(c4c(-c5ccccc5)cc(C(C)(C)C)cc4-c4ccccc4)c4cc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)cc(c42)C32c3ccccc3Oc3ccccc32)c([2H])c1[2H].

What is the InChIKey of 8-(4-tert-butyl-2,6-diphenylphenyl)-5,11-bis(3,6-ditert-butylcarbazol-9-yl)-18-(2,3,4,5,6-pentadeuteriophenyl)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'-xanthene]?

The InChIKey is VRCDEXYFYQTCPJ-IEMRWTOSSA-N. The full InChI is InChI=1S/C99H90BN3O/c1-94(2,3)65-40-47-84-74(52-65)75-53-66(95(4,5)6)41-48-85(75)101(84)70-44-46-82-88(59-70)103(93-72(62-31-21-17-22-32-62)56-69(98(13,14)15)57-73(93)63-33-23-18-24-34-63)89-60-71(102-86-49-42-67(96(7,8)9)54-76(86)77-55-68(97(10,11)12)43-50-87(77)102)58-81-92(89)100(82)83-51-64(61-29-19-16-20-30-61)39-45-78(83)99(81)79-35-25-27-37-90(79)104-91-38-28-26-36-80(91)99/h16-60H,1-15H3/i16D,19D,20D,29D,30D.

What are the key properties of 8-(4-tert-butyl-2,6-diphenylphenyl)-5,11-bis(3,6-ditert-butylcarbazol-9-yl)-18-(2,3,4,5,6-pentadeuteriophenyl)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'-xanthene]?

8-(4-tert-butyl-2,6-diphenylphenyl)-5,11-bis(3,6-ditert-butylcarbazol-9-yl)-18-(2,3,4,5,6-pentadeuteriophenyl)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'-xanthene] has a molecular weight of 1353.67 g/mol, XLogP of 24.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(4-tert-butyl-2,6-diphenylphenyl)-5,11-bis(3,6-ditert-butylcarbazol-9-yl)-18-(2,3,4,5,6-pentadeuteriophenyl)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'-xanthene] is sourced from PubChem (CID 171596580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).