5,17-di(carbazol-9-yl)-8,14-bis(3,4,5-trideuterio-2,6-diphenylphenyl)-11-(2,4,6-trimethylphenyl)-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

C87H61BN4 — CID 171611268

About 5,17-di(carbazol-9-yl)-8,14-bis(3,4,5-trideuterio-2,6-diphenylphenyl)-11-(2,4,6-trimethylphenyl)-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

5,17-di(carbazol-9-yl)-8,14-bis(3,4,5-trideuterio-2,6-diphenylphenyl)-11-(2,4,6-trimethylphenyl)-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 171611268) has the molecular formula C87H61BN4 and a molecular weight of 1179.32 g/mol. Its IUPAC name is 5,17-di(carbazol-9-yl)-8,14-bis(3,4,5-trideuterio-2,6-diphenylphenyl)-11-(2,4,6-trimethylphenyl)-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: 5,17-di(carbazol-9-yl)-8,14-bis(3,4,5-trideuterio-2,6-diphenylphenyl)-11-(2,4,6-trimethylphenyl)-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: 171611268
• Molecular Formula: C87H61BN4
• Molecular Weight: 1179.32 g/mol
• Exact Mass: 1178.54
• IUPAC Name: 5,17-di(carbazol-9-yl)-8,14-bis(3,4,5-trideuterio-2,6-diphenylphenyl)-11-(2,4,6-trimethylphenyl)-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(-c2ccccc2)c(N2c3cc(-n4c5ccccc5c5ccccc54)ccc3B3c4ccc(-n5c6ccccc6c6ccccc65)cc4N(c4c(-c5ccccc5)c([2H])c([2H])c([2H])c4-c4ccccc4)c4cc(-c5c(C)cc(C)cc5C)cc2c43)c(-c2ccccc2)c1[2H]
• InChI: InChI=1S/C87H61BN4/c1-56-50-57(2)84(58(3)51-56)63-52-82-85-83(53-63)92(87-68(61-30-12-6-13-31-61)40-25-41-69(87)62-32-14-7-15-33-62)81-55-65(90-78-44-22-18-36-72(78)73-37-19-23-45-79(73)90)47-49-75(81)88(85)74-48-46-64(89-76-42-20-16-34-70(76)71-35-17-21-43-77(71)89)54-80(74)91(82)86-66(59-26-8-4-9-27-59)38-24-39-67(86)60-28-10-5-11-29-60/h4-55H,1-3H3/i24D,25D,38D,39D,40D,41D
• InChIKey: LVHCDDGSJFJKSB-XHPDFQHLSA-N
• XLogP: 21.22
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1179.32
LogP ≤ 5	21.22
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 5,17-di(carbazol-9-yl)-8,14-bis(3,4,5-trideuterio-2,6-diphenylphenyl)-11-(2,4,6-trimethylphenyl)-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 5,17-di(carbazol-9-yl)-8,14-bis(3,4,5-trideuterio-2,6-diphenylphenyl)-11-(2,4,6-trimethylphenyl)-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 171611268) is 5,17-di(carbazol-9-yl)-8,14-bis(3,4,5-trideuterio-2,6-diphenylphenyl)-11-(2,4,6-trimethylphenyl)-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 5,17-di(carbazol-9-yl)-8,14-bis(3,4,5-trideuterio-2,6-diphenylphenyl)-11-(2,4,6-trimethylphenyl)-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 5,17-di(carbazol-9-yl)-8,14-bis(3,4,5-trideuterio-2,6-diphenylphenyl)-11-(2,4,6-trimethylphenyl)-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(-c2ccccc2)c(N2c3cc(-n4c5ccccc5c5ccccc54)ccc3B3c4ccc(-n5c6ccccc6c6ccccc65)cc4N(c4c(-c5ccccc5)c([2H])c([2H])c([2H])c4-c4ccccc4)c4cc(-c5c(C)cc(C)cc5C)cc2c43)c(-c2ccccc2)c1[2H].

What is the InChIKey of 5,17-di(carbazol-9-yl)-8,14-bis(3,4,5-trideuterio-2,6-diphenylphenyl)-11-(2,4,6-trimethylphenyl)-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 LVHCDDGSJFJKSB-XHPDFQHLSA-N. The full InChI is InChI=1S/C87H61BN4/c1-56-50-57(2)84(58(3)51-56)63-52-82-85-83(53-63)92(87-68(61-30-12-6-13-31-61)40-25-41-69(87)62-32-14-7-15-33-62)81-55-65(90-78-44-22-18-36-72(78)73-37-19-23-45-79(73)90)47-49-75(81)88(85)74-48-46-64(89-76-42-20-16-34-70(76)71-35-17-21-43-77(71)89)54-80(74)91(82)86-66(59-26-8-4-9-27-59)38-24-39-67(86)60-28-10-5-11-29-60/h4-55H,1-3H3/i24D,25D,38D,39D,40D,41D.

What are the key properties of 5,17-di(carbazol-9-yl)-8,14-bis(3,4,5-trideuterio-2,6-diphenylphenyl)-11-(2,4,6-trimethylphenyl)-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?

5,17-di(carbazol-9-yl)-8,14-bis(3,4,5-trideuterio-2,6-diphenylphenyl)-11-(2,4,6-trimethylphenyl)-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 1179.32 g/mol, XLogP of 21.22, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5,17-di(carbazol-9-yl)-8,14-bis(3,4,5-trideuterio-2,6-diphenylphenyl)-11-(2,4,6-trimethylphenyl)-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 171611268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).