14-[2,6-bis(4-tert-butylphenyl)phenyl]-11-(6-tert-butyl-1,2,3,4-tetradeuteriocarbazol-9-yl)-18-(3,5-ditert-butylphenyl)-5-phenyl-8-selena-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

C80H79BN2Se — CID 169030494

About 14-[2,6-bis(4-tert-butylphenyl)phenyl]-11-(6-tert-butyl-1,2,3,4-tetradeuteriocarbazol-9-yl)-18-(3,5-ditert-butylphenyl)-5-phenyl-8-selena-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-[2,6-bis(4-tert-butylphenyl)phenyl]-11-(6-tert-butyl-1,2,3,4-tetradeuteriocarbazol-9-yl)-18-(3,5-ditert-butylphenyl)-5-phenyl-8-selena-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 169030494) has the molecular formula C80H79BN2Se and a molecular weight of 1162.32 g/mol. Its IUPAC name is 14-[2,6-bis(4-tert-butylphenyl)phenyl]-11-(6-tert-butyl-1,2,3,4-tetradeuteriocarbazol-9-yl)-18-(3,5-ditert-butylphenyl)-5-phenyl-8-selena-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-[2,6-bis(4-tert-butylphenyl)phenyl]-11-(6-tert-butyl-1,2,3,4-tetradeuteriocarbazol-9-yl)-18-(3,5-ditert-butylphenyl)-5-phenyl-8-selena-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: 169030494
• Molecular Formula: C80H79BN2Se
• Molecular Weight: 1162.32 g/mol
• Exact Mass: 1162.58
• IUPAC Name: 14-[2,6-bis(4-tert-butylphenyl)phenyl]-11-(6-tert-butyl-1,2,3,4-tetradeuteriocarbazol-9-yl)-18-(3,5-ditert-butylphenyl)-5-phenyl-8-selena-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([2H])c2c(c1[2H])c1cc(C(C)(C)C)ccc1n2-c1cc2c3c(c1)N(c1c(-c4ccc(C(C)(C)C)cc4)cccc1-c1ccc(C(C)(C)C)cc1)c1ccc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc1B3c1ccc(-c3ccccc3)cc1[Se]2
• InChI: InChI=1S/C80H79BN2Se/c1-76(2,3)56-34-28-51(29-35-56)62-25-21-26-63(52-30-36-57(37-31-52)77(4,5)6)75(62)83-70-40-33-53(55-42-59(79(10,11)12)46-60(43-55)80(13,14)15)44-67(70)81-66-39-32-54(50-22-17-16-18-23-50)45-72(66)84-73-49-61(48-71(83)74(73)81)82-68-27-20-19-24-64(68)65-47-58(78(7,8)9)38-41-69(65)82/h16-49H,1-15H3/i19D,20D,24D,27D
• InChIKey: SUTBYXCBYKFRQV-LHCNUPDESA-N
• XLogP: 18.21
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1162.32
LogP ≤ 5	18.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 14-[2,6-bis(4-tert-butylphenyl)phenyl]-11-(6-tert-butyl-1,2,3,4-tetradeuteriocarbazol-9-yl)-18-(3,5-ditert-butylphenyl)-5-phenyl-8-selena-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-[2,6-bis(4-tert-butylphenyl)phenyl]-11-(6-tert-butyl-1,2,3,4-tetradeuteriocarbazol-9-yl)-18-(3,5-ditert-butylphenyl)-5-phenyl-8-selena-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 169030494) is 14-[2,6-bis(4-tert-butylphenyl)phenyl]-11-(6-tert-butyl-1,2,3,4-tetradeuteriocarbazol-9-yl)-18-(3,5-ditert-butylphenyl)-5-phenyl-8-selena-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-[2,6-bis(4-tert-butylphenyl)phenyl]-11-(6-tert-butyl-1,2,3,4-tetradeuteriocarbazol-9-yl)-18-(3,5-ditert-butylphenyl)-5-phenyl-8-selena-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-[2,6-bis(4-tert-butylphenyl)phenyl]-11-(6-tert-butyl-1,2,3,4-tetradeuteriocarbazol-9-yl)-18-(3,5-ditert-butylphenyl)-5-phenyl-8-selena-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([2H])c2c(c1[2H])c1cc(C(C)(C)C)ccc1n2-c1cc2c3c(c1)N(c1c(-c4ccc(C(C)(C)C)cc4)cccc1-c1ccc(C(C)(C)C)cc1)c1ccc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc1B3c1ccc(-c3ccccc3)cc1[Se]2.

What is the InChIKey of 14-[2,6-bis(4-tert-butylphenyl)phenyl]-11-(6-tert-butyl-1,2,3,4-tetradeuteriocarbazol-9-yl)-18-(3,5-ditert-butylphenyl)-5-phenyl-8-selena-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 SUTBYXCBYKFRQV-LHCNUPDESA-N. The full InChI is InChI=1S/C80H79BN2Se/c1-76(2,3)56-34-28-51(29-35-56)62-25-21-26-63(52-30-36-57(37-31-52)77(4,5)6)75(62)83-70-40-33-53(55-42-59(79(10,11)12)46-60(43-55)80(13,14)15)44-67(70)81-66-39-32-54(50-22-17-16-18-23-50)45-72(66)84-73-49-61(48-71(83)74(73)81)82-68-27-20-19-24-64(68)65-47-58(78(7,8)9)38-41-69(65)82/h16-49H,1-15H3/i19D,20D,24D,27D.

What are the key properties of 14-[2,6-bis(4-tert-butylphenyl)phenyl]-11-(6-tert-butyl-1,2,3,4-tetradeuteriocarbazol-9-yl)-18-(3,5-ditert-butylphenyl)-5-phenyl-8-selena-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-[2,6-bis(4-tert-butylphenyl)phenyl]-11-(6-tert-butyl-1,2,3,4-tetradeuteriocarbazol-9-yl)-18-(3,5-ditert-butylphenyl)-5-phenyl-8-selena-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 1162.32 g/mol, XLogP of 18.21, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[2,6-bis(4-tert-butylphenyl)phenyl]-11-(6-tert-butyl-1,2,3,4-tetradeuteriocarbazol-9-yl)-18-(3,5-ditert-butylphenyl)-5-phenyl-8-selena-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 169030494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).