14-[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-10,12-dideuterio-11-(9,9-dimethylxanthen-3-yl)-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8-oxa-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

C91H66BN3O2 — CID 172518637

About 14-[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-10,12-dideuterio-11-(9,9-dimethylxanthen-3-yl)-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8-oxa-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-2,6-bis(3-phenylphenyl)phenyl]-10,12-dideuterio-11-(9,9-dimethylxanthen-3-yl)-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8-oxa-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 172518637) has the molecular formula C91H66BN3O2 and a molecular weight of 1262.47 g/mol. Its IUPAC name is 14-[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-10,12-dideuterio-11-(9,9-dimethylxanthen-3-yl)-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8-oxa-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-2,6-bis(3-phenylphenyl)phenyl]-10,12-dideuterio-11-(9,9-dimethylxanthen-3-yl)-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8-oxa-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: 172518637
• Molecular Formula: C91H66BN3O2
• Molecular Weight: 1262.47 g/mol
• Exact Mass: 1261.64
• IUPAC Name: 14-[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-10,12-dideuterio-11-(9,9-dimethylxanthen-3-yl)-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8-oxa-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]c1c2c3c(c([2H])c1-c1ccc4c(c1)Oc1ccccc1C4(C)C)N(c1c(-c4cccc(-c5ccccc5)c4)cc(C(C)(C)C)cc1-c1cccc(-c4ccccc4)c1)c1cc(-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c54)ccc1B3c1ccc(-n3c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c([2H])c([2H])c43)cc1O2
• InChI: InChI=1S/C91H66BN3O2/c1-90(2,3)65-53-72(62-30-22-28-59(48-62)57-24-8-6-9-25-57)89(73(54-65)63-31-23-29-60(49-63)58-26-10-7-11-27-58)95-82-55-66(93-78-37-17-12-32-68(78)69-33-13-18-38-79(69)93)43-46-76(82)92-77-47-44-67(94-80-39-19-14-34-70(80)71-35-15-20-40-81(71)94)56-86(77)97-87-52-64(50-83(95)88(87)92)61-42-45-75-85(51-61)96-84-41-21-16-36-74(84)91(75,4)5/h6-56H,1-5H3/i12D,13D,14D,15D,17D,18D,19D,20D,32D,33D,34D,35D,37D,38D,39D,40D,50D,52D
• InChIKey: VKXWXBGWFQPUDE-BSHKWBAJSA-N
• XLogP: 22.35
• TPSA: 31.56 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1262.47
LogP ≤ 5	22.35
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-2,6-bis(3-phenylphenyl)phenyl]-10,12-dideuterio-11-(9,9-dimethylxanthen-3-yl)-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8-oxa-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-2,6-bis(3-phenylphenyl)phenyl]-10,12-dideuterio-11-(9,9-dimethylxanthen-3-yl)-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8-oxa-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 172518637) is 14-[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-10,12-dideuterio-11-(9,9-dimethylxanthen-3-yl)-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8-oxa-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-2,6-bis(3-phenylphenyl)phenyl]-10,12-dideuterio-11-(9,9-dimethylxanthen-3-yl)-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8-oxa-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-2,6-bis(3-phenylphenyl)phenyl]-10,12-dideuterio-11-(9,9-dimethylxanthen-3-yl)-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8-oxa-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]c1c2c3c(c([2H])c1-c1ccc4c(c1)Oc1ccccc1C4(C)C)N(c1c(-c4cccc(-c5ccccc5)c4)cc(C(C)(C)C)cc1-c1cccc(-c4ccccc4)c1)c1cc(-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c54)ccc1B3c1ccc(-n3c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c([2H])c([2H])c43)cc1O2.

What is the InChIKey of 14-[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-10,12-dideuterio-11-(9,9-dimethylxanthen-3-yl)-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8-oxa-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 VKXWXBGWFQPUDE-BSHKWBAJSA-N. The full InChI is InChI=1S/C91H66BN3O2/c1-90(2,3)65-53-72(62-30-22-28-59(48-62)57-24-8-6-9-25-57)89(73(54-65)63-31-23-29-60(49-63)58-26-10-7-11-27-58)95-82-55-66(93-78-37-17-12-32-68(78)69-33-13-18-38-79(69)93)43-46-76(82)92-77-47-44-67(94-80-39-19-14-34-70(80)71-35-15-20-40-81(71)94)56-86(77)97-87-52-64(50-83(95)88(87)92)61-42-45-75-85(51-61)96-84-41-21-16-36-74(84)91(75,4)5/h6-56H,1-5H3/i12D,13D,14D,15D,17D,18D,19D,20D,32D,33D,34D,35D,37D,38D,39D,40D,50D,52D.

What are the key properties of 14-[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-10,12-dideuterio-11-(9,9-dimethylxanthen-3-yl)-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8-oxa-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-2,6-bis(3-phenylphenyl)phenyl]-10,12-dideuterio-11-(9,9-dimethylxanthen-3-yl)-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8-oxa-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 1262.47 g/mol, XLogP of 22.35, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-10,12-dideuterio-11-(9,9-dimethylxanthen-3-yl)-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8-oxa-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 172518637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).