8,14-bis[2-(4-tert-butylphenyl)-6-(2,6-ditert-butylphenyl)phenyl]-5,11-bis(3,6-ditert-butylcarbazol-9-yl)-17-(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

C130H138BN5 — CID 172503593

About 8,14-bis[2-(4-tert-butylphenyl)-6-(2,6-ditert-butylphenyl)phenyl]-5,11-bis(3,6-ditert-butylcarbazol-9-yl)-17-(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

8,14-bis[2-(4-tert-butylphenyl)-6-(2,6-ditert-butylphenyl)phenyl]-5,11-bis(3,6-ditert-butylcarbazol-9-yl)-17-(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 172503593) has the molecular formula C130H138BN5 and a molecular weight of 1789.43 g/mol. Its IUPAC name is 8,14-bis[2-(4-tert-butylphenyl)-6-(2,6-ditert-butylphenyl)phenyl]-5,11-bis(3,6-ditert-butylcarbazol-9-yl)-17-(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: 8,14-bis[2-(4-tert-butylphenyl)-6-(2,6-ditert-butylphenyl)phenyl]-5,11-bis(3,6-ditert-butylcarbazol-9-yl)-17-(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: 172503593
• Molecular Formula: C130H138BN5
• Molecular Weight: 1789.43 g/mol
• Exact Mass: 1788.15
• IUPAC Name: 8,14-bis[2-(4-tert-butylphenyl)-6-(2,6-ditert-butylphenyl)phenyl]-5,11-bis(3,6-ditert-butylcarbazol-9-yl)-17-(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([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc2c(c1)N(c1c(-c3ccc(C(C)(C)C)cc3)cccc1-c1c(C(C)(C)C)cccc1C(C)(C)C)c1cc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)cc3c1B2c1ccc(-n2c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc42)cc1N3c1c(-c2ccc(C(C)(C)C)cc2)cccc1-c1c(C(C)(C)C)cccc1C(C)(C)C
• InChI: InChI=1S/C130H138BN5/c1-121(2,3)81-55-51-79(52-56-81)90-41-35-43-94(116-100(127(19,20)21)45-37-46-101(116)128(22,23)24)119(90)135-112-75-87(132-106-49-33-31-39-92(106)93-40-32-34-50-107(93)132)63-65-104(112)131-105-66-64-88(133-108-67-59-83(123(7,8)9)71-96(108)97-72-84(124(10,11)12)60-68-109(97)133)76-113(105)136(115-78-89(77-114(135)118(115)131)134-110-69-61-85(125(13,14)15)73-98(110)99-74-86(126(16,17)18)62-70-111(99)134)120-91(80-53-57-82(58-54-80)122(4,5)6)42-36-44-95(120)117-102(129(25,26)27)47-38-48-103(117)130(28,29)30/h31-78H,1-30H3/i31D,32D,33D,34D,39D,40D,49D,50D
• InChIKey: AJBHMFTYMZWPOY-FJGZSDIXSA-N
• XLogP: 34.70
• TPSA: 21.27 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1789.43
LogP ≤ 5	34.70
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)-6-(2,6-ditert-butylphenyl)phenyl]-5,11-bis(3,6-ditert-butylcarbazol-9-yl)-17-(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 8,14-bis[2-(4-tert-butylphenyl)-6-(2,6-ditert-butylphenyl)phenyl]-5,11-bis(3,6-ditert-butylcarbazol-9-yl)-17-(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 172503593) is 8,14-bis[2-(4-tert-butylphenyl)-6-(2,6-ditert-butylphenyl)phenyl]-5,11-bis(3,6-ditert-butylcarbazol-9-yl)-17-(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 8,14-bis[2-(4-tert-butylphenyl)-6-(2,6-ditert-butylphenyl)phenyl]-5,11-bis(3,6-ditert-butylcarbazol-9-yl)-17-(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 8,14-bis[2-(4-tert-butylphenyl)-6-(2,6-ditert-butylphenyl)phenyl]-5,11-bis(3,6-ditert-butylcarbazol-9-yl)-17-(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([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc2c(c1)N(c1c(-c3ccc(C(C)(C)C)cc3)cccc1-c1c(C(C)(C)C)cccc1C(C)(C)C)c1cc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)cc3c1B2c1ccc(-n2c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc42)cc1N3c1c(-c2ccc(C(C)(C)C)cc2)cccc1-c1c(C(C)(C)C)cccc1C(C)(C)C.

What is the InChIKey of 8,14-bis[2-(4-tert-butylphenyl)-6-(2,6-ditert-butylphenyl)phenyl]-5,11-bis(3,6-ditert-butylcarbazol-9-yl)-17-(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 AJBHMFTYMZWPOY-FJGZSDIXSA-N. The full InChI is InChI=1S/C130H138BN5/c1-121(2,3)81-55-51-79(52-56-81)90-41-35-43-94(116-100(127(19,20)21)45-37-46-101(116)128(22,23)24)119(90)135-112-75-87(132-106-49-33-31-39-92(106)93-40-32-34-50-107(93)132)63-65-104(112)131-105-66-64-88(133-108-67-59-83(123(7,8)9)71-96(108)97-72-84(124(10,11)12)60-68-109(97)133)76-113(105)136(115-78-89(77-114(135)118(115)131)134-110-69-61-85(125(13,14)15)73-98(110)99-74-86(126(16,17)18)62-70-111(99)134)120-91(80-53-57-82(58-54-80)122(4,5)6)42-36-44-95(120)117-102(129(25,26)27)47-38-48-103(117)130(28,29)30/h31-78H,1-30H3/i31D,32D,33D,34D,39D,40D,49D,50D.

What are the key properties of 8,14-bis[2-(4-tert-butylphenyl)-6-(2,6-ditert-butylphenyl)phenyl]-5,11-bis(3,6-ditert-butylcarbazol-9-yl)-17-(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?

8,14-bis[2-(4-tert-butylphenyl)-6-(2,6-ditert-butylphenyl)phenyl]-5,11-bis(3,6-ditert-butylcarbazol-9-yl)-17-(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 1789.43 g/mol, XLogP of 34.70, 9 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)-6-(2,6-ditert-butylphenyl)phenyl]-5,11-bis(3,6-ditert-butylcarbazol-9-yl)-17-(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 172503593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).