8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,4,6,16,19-pentadeuterio-11-(9,9-dimethylxanthen-3-yl)-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

C101H79BN4O — CID 172518695

About 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,4,6,16,19-pentadeuterio-11-(9,9-dimethylxanthen-3-yl)-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,4,6,16,19-pentadeuterio-11-(9,9-dimethylxanthen-3-yl)-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (PubChem CID 172518695) has the molecular formula C101H79BN4O and a molecular weight of 1396.71 g/mol. Its IUPAC name is 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,4,6,16,19-pentadeuterio-11-(9,9-dimethylxanthen-3-yl)-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,4,6,16,19-pentadeuterio-11-(9,9-dimethylxanthen-3-yl)-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
• PubChem CID: 172518695
• Molecular Formula: C101H79BN4O
• Molecular Weight: 1396.71 g/mol
• Exact Mass: 1395.77
• IUPAC Name: 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,4,6,16,19-pentadeuterio-11-(9,9-dimethylxanthen-3-yl)-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
• SMILES: [2H]c1cc(-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)N2c1c(-c2ccccc2)cc(C(C)(C)C)cc1-c1ccccc1
• InChI: InChI=1S/C101H79BN4O/c1-99(2,3)70-58-78(64-31-13-9-14-32-64)97(79(59-70)65-33-15-10-16-34-65)105-90-62-72(103-86-44-26-21-39-74(86)75-40-22-27-45-87(75)103)50-53-84(90)102-85-54-51-73(104-88-46-28-23-41-76(88)77-42-24-29-47-89(77)104)63-91(85)106(98-80(66-35-17-11-18-36-66)60-71(100(4,5)6)61-81(98)67-37-19-12-20-38-67)93-56-69(55-92(105)96(93)102)68-49-52-83-95(57-68)107-94-48-30-25-43-82(94)101(83,7)8/h9-63H,1-8H3/i21D,22D,23D,24D,26D,27D,28D,29D,39D,40D,41D,42D,44D,45D,46D,47D,50D,53D,54D,62D,63D
• InChIKey: CVWKLOAKLGSGCZ-MIOOZCIFSA-N
• XLogP: 25.33
• TPSA: 25.57 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1396.71
LogP ≤ 5	25.33
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 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,4,6,16,19-pentadeuterio-11-(9,9-dimethylxanthen-3-yl)-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The IUPAC name of 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,4,6,16,19-pentadeuterio-11-(9,9-dimethylxanthen-3-yl)-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (CID 172518695) is 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,4,6,16,19-pentadeuterio-11-(9,9-dimethylxanthen-3-yl)-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

What is the SMILES notation for 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,4,6,16,19-pentadeuterio-11-(9,9-dimethylxanthen-3-yl)-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The canonical SMILES for 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,4,6,16,19-pentadeuterio-11-(9,9-dimethylxanthen-3-yl)-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is [2H]c1cc(-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)N2c1c(-c2ccccc2)cc(C(C)(C)C)cc1-c1ccccc1.

What is the InChIKey of 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,4,6,16,19-pentadeuterio-11-(9,9-dimethylxanthen-3-yl)-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The InChIKey is CVWKLOAKLGSGCZ-MIOOZCIFSA-N. The full InChI is InChI=1S/C101H79BN4O/c1-99(2,3)70-58-78(64-31-13-9-14-32-64)97(79(59-70)65-33-15-10-16-34-65)105-90-62-72(103-86-44-26-21-39-74(86)75-40-22-27-45-87(75)103)50-53-84(90)102-85-54-51-73(104-88-46-28-23-41-76(88)77-42-24-29-47-89(77)104)63-91(85)106(98-80(66-35-17-11-18-36-66)60-71(100(4,5)6)61-81(98)67-37-19-12-20-38-67)93-56-69(55-92(105)96(93)102)68-49-52-83-95(57-68)107-94-48-30-25-43-82(94)101(83,7)8/h9-63H,1-8H3/i21D,22D,23D,24D,26D,27D,28D,29D,39D,40D,41D,42D,44D,45D,46D,47D,50D,53D,54D,62D,63D.

What are the key properties of 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,4,6,16,19-pentadeuterio-11-(9,9-dimethylxanthen-3-yl)-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,4,6,16,19-pentadeuterio-11-(9,9-dimethylxanthen-3-yl)-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene has a molecular weight of 1396.71 g/mol, XLogP of 25.33, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,4,6,16,19-pentadeuterio-11-(9,9-dimethylxanthen-3-yl)-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is sourced from PubChem (CID 172518695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).