8,14-bis[2-(4-tert-butylphenyl)phenyl]-3,4,6,18,19-pentadeuterio-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11-(9-phenylcarbazol-3-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

C92H70BN5 — CID 171423476

About 8,14-bis[2-(4-tert-butylphenyl)phenyl]-3,4,6,18,19-pentadeuterio-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11-(9-phenylcarbazol-3-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

8,14-bis[2-(4-tert-butylphenyl)phenyl]-3,4,6,18,19-pentadeuterio-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11-(9-phenylcarbazol-3-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 171423476) has the molecular formula C92H70BN5 and a molecular weight of 1277.55 g/mol. Its IUPAC name is 8,14-bis[2-(4-tert-butylphenyl)phenyl]-3,4,6,18,19-pentadeuterio-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11-(9-phenylcarbazol-3-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: 8,14-bis[2-(4-tert-butylphenyl)phenyl]-3,4,6,18,19-pentadeuterio-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11-(9-phenylcarbazol-3-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: 171423476
• Molecular Formula: C92H70BN5
• Molecular Weight: 1277.55 g/mol
• Exact Mass: 1276.70
• IUPAC Name: 8,14-bis[2-(4-tert-butylphenyl)phenyl]-3,4,6,18,19-pentadeuterio-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11-(9-phenylcarbazol-3-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(-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c([2H])c([2H])c([2H])c32)cc2c(c1[2H])B1c3c(cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3N(c3ccccc3-c3ccc(C(C)(C)C)cc3)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-c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C92H70BN5/c1-91(2,3)63-45-40-59(41-46-63)68-26-10-17-33-78(68)97-86-57-66(95-80-35-19-12-28-70(80)71-29-13-20-36-81(71)95)49-51-76(86)93-77-52-50-67(96-82-37-21-14-30-72(82)73-31-15-22-38-83(73)96)58-87(77)98(79-34-18-11-27-69(79)60-42-47-64(48-43-60)92(4,5)6)89-56-62(55-88(97)90(89)93)61-44-53-85-75(54-61)74-32-16-23-39-84(74)94(85)65-24-8-7-9-25-65/h7-58H,1-6H3/i12D,13D,14D,15D,19D,20D,21D,22D,28D,29D,30D,31D,35D,36D,37D,38D,49D,50D,51D,52D,57D
• InChIKey: RGXDRWWYFMVGNF-FWDGKXMISA-N
• XLogP: 22.66
• TPSA: 21.27 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1277.55
LogP ≤ 5	22.66
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[2-(4-tert-butylphenyl)phenyl]-3,4,6,18,19-pentadeuterio-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11-(9-phenylcarbazol-3-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 8,14-bis[2-(4-tert-butylphenyl)phenyl]-3,4,6,18,19-pentadeuterio-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11-(9-phenylcarbazol-3-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 171423476) is 8,14-bis[2-(4-tert-butylphenyl)phenyl]-3,4,6,18,19-pentadeuterio-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11-(9-phenylcarbazol-3-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 8,14-bis[2-(4-tert-butylphenyl)phenyl]-3,4,6,18,19-pentadeuterio-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11-(9-phenylcarbazol-3-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 8,14-bis[2-(4-tert-butylphenyl)phenyl]-3,4,6,18,19-pentadeuterio-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11-(9-phenylcarbazol-3-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(-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c([2H])c([2H])c([2H])c32)cc2c(c1[2H])B1c3c(cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3N(c3ccccc3-c3ccc(C(C)(C)C)cc3)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-c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 8,14-bis[2-(4-tert-butylphenyl)phenyl]-3,4,6,18,19-pentadeuterio-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11-(9-phenylcarbazol-3-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 RGXDRWWYFMVGNF-FWDGKXMISA-N. The full InChI is InChI=1S/C92H70BN5/c1-91(2,3)63-45-40-59(41-46-63)68-26-10-17-33-78(68)97-86-57-66(95-80-35-19-12-28-70(80)71-29-13-20-36-81(71)95)49-51-76(86)93-77-52-50-67(96-82-37-21-14-30-72(82)73-31-15-22-38-83(73)96)58-87(77)98(79-34-18-11-27-69(79)60-42-47-64(48-43-60)92(4,5)6)89-56-62(55-88(97)90(89)93)61-44-53-85-75(54-61)74-32-16-23-39-84(74)94(85)65-24-8-7-9-25-65/h7-58H,1-6H3/i12D,13D,14D,15D,19D,20D,21D,22D,28D,29D,30D,31D,35D,36D,37D,38D,49D,50D,51D,52D,57D.

What are the key properties of 8,14-bis[2-(4-tert-butylphenyl)phenyl]-3,4,6,18,19-pentadeuterio-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11-(9-phenylcarbazol-3-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?

8,14-bis[2-(4-tert-butylphenyl)phenyl]-3,4,6,18,19-pentadeuterio-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11-(9-phenylcarbazol-3-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 1277.55 g/mol, XLogP of 22.66, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8,14-bis[2-(4-tert-butylphenyl)phenyl]-3,4,6,18,19-pentadeuterio-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11-(9-phenylcarbazol-3-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 171423476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).