8-[2,6-bis(3-tert-butylphenyl)phenyl]-11-tert-butyl-14-[2-(3-tert-butylphenyl)phenyl]-3,4,6,16,18,19-hexadeuterio-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),3,5,9,11,13(21),15(20),16,18-nonaene

C88H79BN4 — CID 171423455

About 8-[2,6-bis(3-tert-butylphenyl)phenyl]-11-tert-butyl-14-[2-(3-tert-butylphenyl)phenyl]-3,4,6,16,18,19-hexadeuterio-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),3,5,9,11,13(21),15(20),16,18-nonaene

8-[2,6-bis(3-tert-butylphenyl)phenyl]-11-tert-butyl-14-[2-(3-tert-butylphenyl)phenyl]-3,4,6,16,18,19-hexadeuterio-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),3,5,9,11,13(21),15(20),16,18-nonaene (PubChem CID 171423455) has the molecular formula C88H79BN4 and a molecular weight of 1225.57 g/mol. Its IUPAC name is 8-[2,6-bis(3-tert-butylphenyl)phenyl]-11-tert-butyl-14-[2-(3-tert-butylphenyl)phenyl]-3,4,6,16,18,19-hexadeuterio-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),3,5,9,11,13(21),15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 8-[2,6-bis(3-tert-butylphenyl)phenyl]-11-tert-butyl-14-[2-(3-tert-butylphenyl)phenyl]-3,4,6,16,18,19-hexadeuterio-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),3,5,9,11,13(21),15(20),16,18-nonaene
• PubChem CID: 171423455
• Molecular Formula: C88H79BN4
• Molecular Weight: 1225.57 g/mol
• Exact Mass: 1224.78
• IUPAC Name: 8-[2,6-bis(3-tert-butylphenyl)phenyl]-11-tert-butyl-14-[2-(3-tert-butylphenyl)phenyl]-3,4,6,16,18,19-hexadeuterio-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),3,5,9,11,13(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(C(C)(C)C)cc3N(c3c(-c4cccc(C(C)(C)C)c4)cccc3-c3cccc(C(C)(C)C)c3)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)N2c1ccccc1-c1cccc(C(C)(C)C)c1
• InChI: InChI=1S/C88H79BN4/c1-85(2,3)59-30-23-27-56(49-59)65-33-13-18-40-74(65)92-79-54-63(90-75-41-19-14-34-68(75)69-35-15-20-42-76(69)90)45-47-72(79)89-73-48-46-64(91-77-43-21-16-36-70(77)71-37-17-22-44-78(71)91)55-80(73)93(82-53-62(88(10,11)12)52-81(92)83(82)89)84-66(57-28-24-31-60(50-57)86(4,5)6)38-26-39-67(84)58-29-25-32-61(51-58)87(7,8)9/h13-55H,1-12H3/i14D,15D,16D,17D,19D,20D,21D,22D,34D,35D,36D,37D,41D,42D,43D,44D,45D,46D,47D,48D,54D,55D
• InChIKey: RHYXXDIGWBLCNV-VMRSUFOMSA-N
• XLogP: 22.15
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1225.57
LogP ≤ 5	22.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[2,6-bis(3-tert-butylphenyl)phenyl]-11-tert-butyl-14-[2-(3-tert-butylphenyl)phenyl]-3,4,6,16,18,19-hexadeuterio-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),3,5,9,11,13(21),15(20),16,18-nonaene?

The IUPAC name of 8-[2,6-bis(3-tert-butylphenyl)phenyl]-11-tert-butyl-14-[2-(3-tert-butylphenyl)phenyl]-3,4,6,16,18,19-hexadeuterio-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),3,5,9,11,13(21),15(20),16,18-nonaene (CID 171423455) is 8-[2,6-bis(3-tert-butylphenyl)phenyl]-11-tert-butyl-14-[2-(3-tert-butylphenyl)phenyl]-3,4,6,16,18,19-hexadeuterio-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),3,5,9,11,13(21),15(20),16,18-nonaene.

What is the SMILES notation for 8-[2,6-bis(3-tert-butylphenyl)phenyl]-11-tert-butyl-14-[2-(3-tert-butylphenyl)phenyl]-3,4,6,16,18,19-hexadeuterio-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),3,5,9,11,13(21),15(20),16,18-nonaene?

The canonical SMILES for 8-[2,6-bis(3-tert-butylphenyl)phenyl]-11-tert-butyl-14-[2-(3-tert-butylphenyl)phenyl]-3,4,6,16,18,19-hexadeuterio-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),3,5,9,11,13(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(C(C)(C)C)cc3N(c3c(-c4cccc(C(C)(C)C)c4)cccc3-c3cccc(C(C)(C)C)c3)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)N2c1ccccc1-c1cccc(C(C)(C)C)c1.

What is the InChIKey of 8-[2,6-bis(3-tert-butylphenyl)phenyl]-11-tert-butyl-14-[2-(3-tert-butylphenyl)phenyl]-3,4,6,16,18,19-hexadeuterio-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),3,5,9,11,13(21),15(20),16,18-nonaene?

The InChIKey is RHYXXDIGWBLCNV-VMRSUFOMSA-N. The full InChI is InChI=1S/C88H79BN4/c1-85(2,3)59-30-23-27-56(49-59)65-33-13-18-40-74(65)92-79-54-63(90-75-41-19-14-34-68(75)69-35-15-20-42-76(69)90)45-47-72(79)89-73-48-46-64(91-77-43-21-16-36-70(77)71-37-17-22-44-78(71)91)55-80(73)93(82-53-62(88(10,11)12)52-81(92)83(82)89)84-66(57-28-24-31-60(50-57)86(4,5)6)38-26-39-67(84)58-29-25-32-61(51-58)87(7,8)9/h13-55H,1-12H3/i14D,15D,16D,17D,19D,20D,21D,22D,34D,35D,36D,37D,41D,42D,43D,44D,45D,46D,47D,48D,54D,55D.

What are the key properties of 8-[2,6-bis(3-tert-butylphenyl)phenyl]-11-tert-butyl-14-[2-(3-tert-butylphenyl)phenyl]-3,4,6,16,18,19-hexadeuterio-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),3,5,9,11,13(21),15(20),16,18-nonaene?

8-[2,6-bis(3-tert-butylphenyl)phenyl]-11-tert-butyl-14-[2-(3-tert-butylphenyl)phenyl]-3,4,6,16,18,19-hexadeuterio-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),3,5,9,11,13(21),15(20),16,18-nonaene has a molecular weight of 1225.57 g/mol, XLogP of 22.15, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2,6-bis(3-tert-butylphenyl)phenyl]-11-tert-butyl-14-[2-(3-tert-butylphenyl)phenyl]-3,4,6,16,18,19-hexadeuterio-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),3,5,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 171423455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).