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

C117H131BN4 — CID 171444168

About 8-[4-tert-butyl-2-(2,6-ditert-butyl-3-pyridinyl)-6-phenylphenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-11,17-bis(3,5-ditert-butylphenyl)-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-[4-tert-butyl-2-(2,6-ditert-butyl-3-pyridinyl)-6-phenylphenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-11,17-bis(3,5-ditert-butylphenyl)-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 171444168) has the molecular formula C117H131BN4 and a molecular weight of 1604.17 g/mol. Its IUPAC name is 8-[4-tert-butyl-2-(2,6-ditert-butyl-3-pyridinyl)-6-phenylphenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-11,17-bis(3,5-ditert-butylphenyl)-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-[4-tert-butyl-2-(2,6-ditert-butyl-3-pyridinyl)-6-phenylphenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-11,17-bis(3,5-ditert-butylphenyl)-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: 171444168
• Molecular Formula: C117H131BN4
• Molecular Weight: 1604.17 g/mol
• Exact Mass: 1603.05
• IUPAC Name: 8-[4-tert-butyl-2-(2,6-ditert-butyl-3-pyridinyl)-6-phenylphenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-11,17-bis(3,5-ditert-butylphenyl)-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: CC(C)(C)c1cc(-c2ccc3c(c2)N(c2c(-c4ccccc4)cc(C(C)(C)C)cc2-c2ccccc2)c2cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc4c2B3c2ccc(-n3c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc53)cc2N4c2c(-c3ccccc3)cc(C(C)(C)C)cc2-c2ccc(C(C)(C)C)nc2C(C)(C)C)cc(C(C)(C)C)c1
• InChI: InChI=1S/C117H131BN4/c1-108(2,3)79-47-53-97-92(65-79)93-66-80(109(4,5)6)48-54-98(93)120(97)87-49-52-96-100(71-87)122(106-91(74-44-38-33-39-45-74)69-86(115(22,23)24)70-94(106)88-50-55-103(116(25,26)27)119-107(88)117(28,29)30)102-62-78(77-58-83(112(13,14)15)64-84(59-77)113(16,17)18)61-101-104(102)118(96)95-51-46-75(76-56-81(110(7,8)9)63-82(57-76)111(10,11)12)60-99(95)121(101)105-89(72-40-34-31-35-41-72)67-85(114(19,20)21)68-90(105)73-42-36-32-37-43-73/h31-71H,1-30H3
• InChIKey: KUAQSZJRSJAUSA-UHFFFAOYSA-N
• XLogP: 31.24
• TPSA: 24.30 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1604.17
LogP ≤ 5	31.24
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-[4-tert-butyl-2-(2,6-ditert-butyl-3-pyridinyl)-6-phenylphenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-11,17-bis(3,5-ditert-butylphenyl)-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-[4-tert-butyl-2-(2,6-ditert-butyl-3-pyridinyl)-6-phenylphenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-11,17-bis(3,5-ditert-butylphenyl)-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 171444168) is 8-[4-tert-butyl-2-(2,6-ditert-butyl-3-pyridinyl)-6-phenylphenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-11,17-bis(3,5-ditert-butylphenyl)-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-[4-tert-butyl-2-(2,6-ditert-butyl-3-pyridinyl)-6-phenylphenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-11,17-bis(3,5-ditert-butylphenyl)-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-[4-tert-butyl-2-(2,6-ditert-butyl-3-pyridinyl)-6-phenylphenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-11,17-bis(3,5-ditert-butylphenyl)-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 CC(C)(C)c1cc(-c2ccc3c(c2)N(c2c(-c4ccccc4)cc(C(C)(C)C)cc2-c2ccccc2)c2cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc4c2B3c2ccc(-n3c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc53)cc2N4c2c(-c3ccccc3)cc(C(C)(C)C)cc2-c2ccc(C(C)(C)C)nc2C(C)(C)C)cc(C(C)(C)C)c1.

What is the InChIKey of 8-[4-tert-butyl-2-(2,6-ditert-butyl-3-pyridinyl)-6-phenylphenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-11,17-bis(3,5-ditert-butylphenyl)-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 KUAQSZJRSJAUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C117H131BN4/c1-108(2,3)79-47-53-97-92(65-79)93-66-80(109(4,5)6)48-54-98(93)120(97)87-49-52-96-100(71-87)122(106-91(74-44-38-33-39-45-74)69-86(115(22,23)24)70-94(106)88-50-55-103(116(25,26)27)119-107(88)117(28,29)30)102-62-78(77-58-83(112(13,14)15)64-84(59-77)113(16,17)18)61-101-104(102)118(96)95-51-46-75(76-56-81(110(7,8)9)63-82(57-76)111(10,11)12)60-99(95)121(101)105-89(72-40-34-31-35-41-72)67-85(114(19,20)21)68-90(105)73-42-36-32-37-43-73/h31-71H,1-30H3.

What are the key properties of 8-[4-tert-butyl-2-(2,6-ditert-butyl-3-pyridinyl)-6-phenylphenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-11,17-bis(3,5-ditert-butylphenyl)-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-[4-tert-butyl-2-(2,6-ditert-butyl-3-pyridinyl)-6-phenylphenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-11,17-bis(3,5-ditert-butylphenyl)-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 1604.17 g/mol, XLogP of 31.24, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-tert-butyl-2-(2,6-ditert-butyl-3-pyridinyl)-6-phenylphenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-11,17-bis(3,5-ditert-butylphenyl)-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 171444168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).