8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(3-carbazol-9-ylcarbazol-9-yl)-11-cyclopentyl-3,4,6,16,18,19-hexadeuterio-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

C115H89BN6 — CID 177109040

About 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(3-carbazol-9-ylcarbazol-9-yl)-11-cyclopentyl-3,4,6,16,18,19-hexadeuterio-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(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(3-carbazol-9-ylcarbazol-9-yl)-11-cyclopentyl-3,4,6,16,18,19-hexadeuterio-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 177109040) has the molecular formula C115H89BN6 and a molecular weight of 1571.87 g/mol. Its IUPAC name is 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(3-carbazol-9-ylcarbazol-9-yl)-11-cyclopentyl-3,4,6,16,18,19-hexadeuterio-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(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(3-carbazol-9-ylcarbazol-9-yl)-11-cyclopentyl-3,4,6,16,18,19-hexadeuterio-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: 177109040
• Molecular Formula: C115H89BN6
• Molecular Weight: 1571.87 g/mol
• Exact Mass: 1570.76
• IUPAC Name: 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(3-carbazol-9-ylcarbazol-9-yl)-11-cyclopentyl-3,4,6,16,18,19-hexadeuterio-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(-n2c3ccccc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)c([2H])c2c1B1c3c(cc(C4CCCC4)cc3N(c3c(-c4ccccc4)cc(C(C)(C)C)cc3-c3ccccc3)c3c([2H])c(-n4c5ccccc5c5cc(-n6c7ccccc7c7ccccc76)ccc54)c([2H])c([2H])c31)N2c1c(-c2ccccc2)cc(C(C)(C)C)cc1-c1ccccc1
• InChI: InChI=1S/C115H89BN6/c1-114(2,3)79-65-91(74-35-11-7-12-36-74)112(92(66-79)75-37-13-8-14-38-75)121-107-71-83(119-103-53-31-25-47-89(103)95-69-81(57-61-105(95)119)117-99-49-27-21-43-85(99)86-44-22-28-50-100(86)117)55-59-97(107)116-98-60-56-84(120-104-54-32-26-48-90(104)96-70-82(58-62-106(96)120)118-101-51-29-23-45-87(101)88-46-24-30-52-102(88)118)72-108(98)122(110-64-78(63-109(121)111(110)116)73-33-19-20-34-73)113-93(76-39-15-9-16-40-76)67-80(115(4,5)6)68-94(113)77-41-17-10-18-42-77/h7-18,21-32,35-73H,19-20,33-34H2,1-6H3/i55D,56D,59D,60D,71D,72D
• InChIKey: HGNWENRIEAIGQT-SVTQJTMZSA-N
• XLogP: 29.08
• TPSA: 26.20 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1571.87
LogP ≤ 5	29.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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)-5,17-bis(3-carbazol-9-ylcarbazol-9-yl)-11-cyclopentyl-3,4,6,16,18,19-hexadeuterio-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(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(3-carbazol-9-ylcarbazol-9-yl)-11-cyclopentyl-3,4,6,16,18,19-hexadeuterio-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 177109040) is 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(3-carbazol-9-ylcarbazol-9-yl)-11-cyclopentyl-3,4,6,16,18,19-hexadeuterio-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(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(3-carbazol-9-ylcarbazol-9-yl)-11-cyclopentyl-3,4,6,16,18,19-hexadeuterio-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(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(3-carbazol-9-ylcarbazol-9-yl)-11-cyclopentyl-3,4,6,16,18,19-hexadeuterio-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(-n2c3ccccc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)c([2H])c2c1B1c3c(cc(C4CCCC4)cc3N(c3c(-c4ccccc4)cc(C(C)(C)C)cc3-c3ccccc3)c3c([2H])c(-n4c5ccccc5c5cc(-n6c7ccccc7c7ccccc76)ccc54)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)-5,17-bis(3-carbazol-9-ylcarbazol-9-yl)-11-cyclopentyl-3,4,6,16,18,19-hexadeuterio-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 HGNWENRIEAIGQT-SVTQJTMZSA-N. The full InChI is InChI=1S/C115H89BN6/c1-114(2,3)79-65-91(74-35-11-7-12-36-74)112(92(66-79)75-37-13-8-14-38-75)121-107-71-83(119-103-53-31-25-47-89(103)95-69-81(57-61-105(95)119)117-99-49-27-21-43-85(99)86-44-22-28-50-100(86)117)55-59-97(107)116-98-60-56-84(120-104-54-32-26-48-90(104)96-70-82(58-62-106(96)120)118-101-51-29-23-45-87(101)88-46-24-30-52-102(88)118)72-108(98)122(110-64-78(63-109(121)111(110)116)73-33-19-20-34-73)113-93(76-39-15-9-16-40-76)67-80(115(4,5)6)68-94(113)77-41-17-10-18-42-77/h7-18,21-32,35-73H,19-20,33-34H2,1-6H3/i55D,56D,59D,60D,71D,72D.

What are the key properties of 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(3-carbazol-9-ylcarbazol-9-yl)-11-cyclopentyl-3,4,6,16,18,19-hexadeuterio-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(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(3-carbazol-9-ylcarbazol-9-yl)-11-cyclopentyl-3,4,6,16,18,19-hexadeuterio-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 1571.87 g/mol, XLogP of 29.08, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(3-carbazol-9-ylcarbazol-9-yl)-11-cyclopentyl-3,4,6,16,18,19-hexadeuterio-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 177109040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).