14-(4-tert-butyl-3,5-dideuterio-2,6-diphenylphenyl)-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(9,9-dimethylxanthen-2-yl)-8-thia-14-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

C95H90BN3OS — CID 172518614

About 14-(4-tert-butyl-3,5-dideuterio-2,6-diphenylphenyl)-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(9,9-dimethylxanthen-2-yl)-8-thia-14-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-(4-tert-butyl-3,5-dideuterio-2,6-diphenylphenyl)-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(9,9-dimethylxanthen-2-yl)-8-thia-14-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 (PubChem CID 172518614) has the molecular formula C95H90BN3OS and a molecular weight of 1334.68 g/mol. Its IUPAC name is 14-(4-tert-butyl-3,5-dideuterio-2,6-diphenylphenyl)-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(9,9-dimethylxanthen-2-yl)-8-thia-14-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.

Molecular Properties

• Compound Name: 14-(4-tert-butyl-3,5-dideuterio-2,6-diphenylphenyl)-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(9,9-dimethylxanthen-2-yl)-8-thia-14-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
• PubChem CID: 172518614
• Molecular Formula: C95H90BN3OS
• Molecular Weight: 1334.68 g/mol
• Exact Mass: 1333.70
• IUPAC Name: 14-(4-tert-butyl-3,5-dideuterio-2,6-diphenylphenyl)-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(9,9-dimethylxanthen-2-yl)-8-thia-14-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
• SMILES: [2H]c1c(-c2ccccc2)c(N2c3cc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)ccc3B3c4ccc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)cc4Sc4cc(-c5ccc6c(c5)C(C)(C)c5ccccc5O6)cc2c43)c(-c2ccccc2)c([2H])c1C(C)(C)C
• InChI: InChI=1S/C95H90BN3OS/c1-90(2,3)61-33-41-78-70(49-61)71-50-62(91(4,5)6)34-42-79(71)97(78)66-37-39-76-82(55-66)99(89-68(57-26-20-18-21-27-57)53-65(94(13,14)15)54-69(89)58-28-22-19-23-29-58)83-47-60(59-32-45-85-75(46-59)95(16,17)74-30-24-25-31-84(74)100-85)48-87-88(83)96(76)77-40-38-67(56-86(77)101-87)98-80-43-35-63(92(7,8)9)51-72(80)73-52-64(93(10,11)12)36-44-81(73)98/h18-56H,1-17H3/i53D,54D
• InChIKey: LIYGIAXREWCNTC-HXDDCIIVSA-N
• XLogP: 24.56
• TPSA: 22.33 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1334.68
LogP ≤ 5	24.56
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 14-(4-tert-butyl-3,5-dideuterio-2,6-diphenylphenyl)-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(9,9-dimethylxanthen-2-yl)-8-thia-14-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?

The IUPAC name of 14-(4-tert-butyl-3,5-dideuterio-2,6-diphenylphenyl)-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(9,9-dimethylxanthen-2-yl)-8-thia-14-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 (CID 172518614) is 14-(4-tert-butyl-3,5-dideuterio-2,6-diphenylphenyl)-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(9,9-dimethylxanthen-2-yl)-8-thia-14-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.

What is the SMILES notation for 14-(4-tert-butyl-3,5-dideuterio-2,6-diphenylphenyl)-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(9,9-dimethylxanthen-2-yl)-8-thia-14-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?

The canonical SMILES for 14-(4-tert-butyl-3,5-dideuterio-2,6-diphenylphenyl)-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(9,9-dimethylxanthen-2-yl)-8-thia-14-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 is [2H]c1c(-c2ccccc2)c(N2c3cc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)ccc3B3c4ccc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)cc4Sc4cc(-c5ccc6c(c5)C(C)(C)c5ccccc5O6)cc2c43)c(-c2ccccc2)c([2H])c1C(C)(C)C.

What is the InChIKey of 14-(4-tert-butyl-3,5-dideuterio-2,6-diphenylphenyl)-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(9,9-dimethylxanthen-2-yl)-8-thia-14-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?

The InChIKey is LIYGIAXREWCNTC-HXDDCIIVSA-N. The full InChI is InChI=1S/C95H90BN3OS/c1-90(2,3)61-33-41-78-70(49-61)71-50-62(91(4,5)6)34-42-79(71)97(78)66-37-39-76-82(55-66)99(89-68(57-26-20-18-21-27-57)53-65(94(13,14)15)54-69(89)58-28-22-19-23-29-58)83-47-60(59-32-45-85-75(46-59)95(16,17)74-30-24-25-31-84(74)100-85)48-87-88(83)96(76)77-40-38-67(56-86(77)101-87)98-80-43-35-63(92(7,8)9)51-72(80)73-52-64(93(10,11)12)36-44-81(73)98/h18-56H,1-17H3/i53D,54D.

What are the key properties of 14-(4-tert-butyl-3,5-dideuterio-2,6-diphenylphenyl)-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(9,9-dimethylxanthen-2-yl)-8-thia-14-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-(4-tert-butyl-3,5-dideuterio-2,6-diphenylphenyl)-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(9,9-dimethylxanthen-2-yl)-8-thia-14-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 has a molecular weight of 1334.68 g/mol, XLogP of 24.56, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 14-(4-tert-butyl-3,5-dideuterio-2,6-diphenylphenyl)-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(9,9-dimethylxanthen-2-yl)-8-thia-14-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 is sourced from PubChem (CID 172518614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).