14-[4-tert-butyl-2-phenyl-6-(3-phenylphenyl)phenyl]-10,12-dideuterio-11-(9,9-dimethylxanthen-2-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

C85H62BN3O2 — CID 172518480

About 14-[4-tert-butyl-2-phenyl-6-(3-phenylphenyl)phenyl]-10,12-dideuterio-11-(9,9-dimethylxanthen-2-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-phenyl-6-(3-phenylphenyl)phenyl]-10,12-dideuterio-11-(9,9-dimethylxanthen-2-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 172518480) has the molecular formula C85H62BN3O2 and a molecular weight of 1186.37 g/mol. Its IUPAC name is 14-[4-tert-butyl-2-phenyl-6-(3-phenylphenyl)phenyl]-10,12-dideuterio-11-(9,9-dimethylxanthen-2-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-phenyl-6-(3-phenylphenyl)phenyl]-10,12-dideuterio-11-(9,9-dimethylxanthen-2-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: 172518480
• Molecular Formula: C85H62BN3O2
• Molecular Weight: 1186.37 g/mol
• Exact Mass: 1185.61
• IUPAC Name: 14-[4-tert-butyl-2-phenyl-6-(3-phenylphenyl)phenyl]-10,12-dideuterio-11-(9,9-dimethylxanthen-2-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)C(C)(C)c1ccccc1O4)N(c1c(-c4ccccc4)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/C85H62BN3O2/c1-84(2,3)59-49-66(54-25-10-7-11-26-54)83(67(50-59)57-28-22-27-55(45-57)53-23-8-6-9-24-53)89-76-51-60(87-72-34-17-12-29-62(72)63-30-13-18-35-73(63)87)40-42-70(76)86-71-43-41-61(88-74-36-19-14-31-64(74)65-32-15-20-37-75(65)88)52-80(71)91-81-48-58(47-77(89)82(81)86)56-39-44-79-69(46-56)85(4,5)68-33-16-21-38-78(68)90-79/h6-52H,1-5H3/i12D,13D,14D,15D,17D,18D,19D,20D,29D,30D,31D,32D,34D,35D,36D,37D,47D,48D
• InChIKey: CADWRHUHJNOGGQ-IFYSCDMXSA-N
• XLogP: 20.68
• TPSA: 31.56 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1186.37
LogP ≤ 5	20.68
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-phenyl-6-(3-phenylphenyl)phenyl]-10,12-dideuterio-11-(9,9-dimethylxanthen-2-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-phenyl-6-(3-phenylphenyl)phenyl]-10,12-dideuterio-11-(9,9-dimethylxanthen-2-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 172518480) is 14-[4-tert-butyl-2-phenyl-6-(3-phenylphenyl)phenyl]-10,12-dideuterio-11-(9,9-dimethylxanthen-2-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-phenyl-6-(3-phenylphenyl)phenyl]-10,12-dideuterio-11-(9,9-dimethylxanthen-2-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-phenyl-6-(3-phenylphenyl)phenyl]-10,12-dideuterio-11-(9,9-dimethylxanthen-2-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)C(C)(C)c1ccccc1O4)N(c1c(-c4ccccc4)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-phenyl-6-(3-phenylphenyl)phenyl]-10,12-dideuterio-11-(9,9-dimethylxanthen-2-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 CADWRHUHJNOGGQ-IFYSCDMXSA-N. The full InChI is InChI=1S/C85H62BN3O2/c1-84(2,3)59-49-66(54-25-10-7-11-26-54)83(67(50-59)57-28-22-27-55(45-57)53-23-8-6-9-24-53)89-76-51-60(87-72-34-17-12-29-62(72)63-30-13-18-35-73(63)87)40-42-70(76)86-71-43-41-61(88-74-36-19-14-31-64(74)65-32-15-20-37-75(65)88)52-80(71)91-81-48-58(47-77(89)82(81)86)56-39-44-79-69(46-56)85(4,5)68-33-16-21-38-78(68)90-79/h6-52H,1-5H3/i12D,13D,14D,15D,17D,18D,19D,20D,29D,30D,31D,32D,34D,35D,36D,37D,47D,48D.

What are the key properties of 14-[4-tert-butyl-2-phenyl-6-(3-phenylphenyl)phenyl]-10,12-dideuterio-11-(9,9-dimethylxanthen-2-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-phenyl-6-(3-phenylphenyl)phenyl]-10,12-dideuterio-11-(9,9-dimethylxanthen-2-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 1186.37 g/mol, XLogP of 20.68, 7 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-phenyl-6-(3-phenylphenyl)phenyl]-10,12-dideuterio-11-(9,9-dimethylxanthen-2-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 172518480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).