14-(4-tert-butyl-2,6-diphenylphenyl)-3,4,6,16,18,19-hexadeuterio-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

C79H58BN3O2 — CID 172518617

About 14-(4-tert-butyl-2,6-diphenylphenyl)-3,4,6,16,18,19-hexadeuterio-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-diphenylphenyl)-3,4,6,16,18,19-hexadeuterio-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 172518617) has the molecular formula C79H58BN3O2 and a molecular weight of 1114.30 g/mol. Its IUPAC name is 14-(4-tert-butyl-2,6-diphenylphenyl)-3,4,6,16,18,19-hexadeuterio-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-diphenylphenyl)-3,4,6,16,18,19-hexadeuterio-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: 172518617
• Molecular Formula: C79H58BN3O2
• Molecular Weight: 1114.30 g/mol
• Exact Mass: 1113.60
• IUPAC Name: 14-(4-tert-butyl-2,6-diphenylphenyl)-3,4,6,16,18,19-hexadeuterio-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]c1c([2H])c(-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c([2H])c([2H])c([2H])c32)c([2H])c2c1B1c3c(cc(-c4ccc5c(c4)Oc4ccccc4C5(C)C)cc3N(c3c(-c4ccccc4)cc(C(C)(C)C)cc3-c3ccccc3)c3c([2H])c(-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c54)c([2H])c([2H])c31)O2
• InChI: InChI=1S/C79H58BN3O2/c1-78(2,3)53-45-60(49-22-8-6-9-23-49)77(61(46-53)50-24-10-7-11-25-50)83-70-47-54(81-66-31-17-12-26-56(66)57-27-13-18-32-67(57)81)37-40-64(70)80-65-41-38-55(82-68-33-19-14-28-58(68)59-29-15-20-34-69(59)82)48-74(65)85-75-44-52(42-71(83)76(75)80)51-36-39-63-73(43-51)84-72-35-21-16-30-62(72)79(63,4)5/h6-48H,1-5H3/i12D,13D,14D,15D,17D,18D,19D,20D,26D,27D,28D,29D,31D,32D,33D,34D,37D,38D,40D,41D,47D,48D
• InChIKey: OYRABDZCMWTUEI-USEIGZRGSA-N
• XLogP: 19.02
• TPSA: 31.56 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1114.30
LogP ≤ 5	19.02
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-diphenylphenyl)-3,4,6,16,18,19-hexadeuterio-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-diphenylphenyl)-3,4,6,16,18,19-hexadeuterio-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 172518617) is 14-(4-tert-butyl-2,6-diphenylphenyl)-3,4,6,16,18,19-hexadeuterio-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-diphenylphenyl)-3,4,6,16,18,19-hexadeuterio-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-diphenylphenyl)-3,4,6,16,18,19-hexadeuterio-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]c1c([2H])c(-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c([2H])c([2H])c([2H])c32)c([2H])c2c1B1c3c(cc(-c4ccc5c(c4)Oc4ccccc4C5(C)C)cc3N(c3c(-c4ccccc4)cc(C(C)(C)C)cc3-c3ccccc3)c3c([2H])c(-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c54)c([2H])c([2H])c31)O2.

What is the InChIKey of 14-(4-tert-butyl-2,6-diphenylphenyl)-3,4,6,16,18,19-hexadeuterio-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 OYRABDZCMWTUEI-USEIGZRGSA-N. The full InChI is InChI=1S/C79H58BN3O2/c1-78(2,3)53-45-60(49-22-8-6-9-23-49)77(61(46-53)50-24-10-7-11-25-50)83-70-47-54(81-66-31-17-12-26-56(66)57-27-13-18-32-67(57)81)37-40-64(70)80-65-41-38-55(82-68-33-19-14-28-58(68)59-29-15-20-34-69(59)82)48-74(65)85-75-44-52(42-71(83)76(75)80)51-36-39-63-73(43-51)84-72-35-21-16-30-62(72)79(63,4)5/h6-48H,1-5H3/i12D,13D,14D,15D,17D,18D,19D,20D,26D,27D,28D,29D,31D,32D,33D,34D,37D,38D,40D,41D,47D,48D.

What are the key properties of 14-(4-tert-butyl-2,6-diphenylphenyl)-3,4,6,16,18,19-hexadeuterio-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-diphenylphenyl)-3,4,6,16,18,19-hexadeuterio-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 1114.30 g/mol, XLogP of 19.02, 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-2,6-diphenylphenyl)-3,4,6,16,18,19-hexadeuterio-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 172518617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).