11-[2,6-bis[3,5-bis(4-tert-butylphenyl)phenyl]phenyl]-5,17-ditert-butyl-8-(2,4-dimethylphenyl)-14-(2,4,6-trimethylphenyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

C101H107B2N — CID 170546543

About 11-[2,6-bis[3,5-bis(4-tert-butylphenyl)phenyl]phenyl]-5,17-ditert-butyl-8-(2,4-dimethylphenyl)-14-(2,4,6-trimethylphenyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

11-[2,6-bis[3,5-bis(4-tert-butylphenyl)phenyl]phenyl]-5,17-ditert-butyl-8-(2,4-dimethylphenyl)-14-(2,4,6-trimethylphenyl)-1-aza-8,14-diborapentacyclo[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 170546543) has the molecular formula C101H107B2N and a molecular weight of 1356.60 g/mol. Its IUPAC name is 11-[2,6-bis[3,5-bis(4-tert-butylphenyl)phenyl]phenyl]-5,17-ditert-butyl-8-(2,4-dimethylphenyl)-14-(2,4,6-trimethylphenyl)-1-aza-8,14-diborapentacyclo[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: 11-[2,6-bis[3,5-bis(4-tert-butylphenyl)phenyl]phenyl]-5,17-ditert-butyl-8-(2,4-dimethylphenyl)-14-(2,4,6-trimethylphenyl)-1-aza-8,14-diborapentacyclo[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: 170546543
• Molecular Formula: C101H107B2N
• Molecular Weight: 1356.60 g/mol
• Exact Mass: 1355.86
• IUPAC Name: 11-[2,6-bis[3,5-bis(4-tert-butylphenyl)phenyl]phenyl]-5,17-ditert-butyl-8-(2,4-dimethylphenyl)-14-(2,4,6-trimethylphenyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• SMILES: Cc1ccc(B2c3cc(C(C)(C)C)ccc3N3c4ccc(C(C)(C)C)cc4B(c4c(C)cc(C)cc4C)c4cc(-c5c(-c6cc(-c7ccc(C(C)(C)C)cc7)cc(-c7ccc(C(C)(C)C)cc7)c6)cccc5-c5cc(-c6ccc(C(C)(C)C)cc6)cc(-c6ccc(C(C)(C)C)cc6)c5)cc2c43)c(C)c1
• InChI: InChI=1S/C101H107B2N/c1-62-27-46-86(64(3)49-62)102-87-60-82(100(18,19)20)44-47-91(87)104-92-48-45-83(101(21,22)23)61-88(92)103(94-65(4)50-63(2)51-66(94)5)90-59-77(58-89(102)95(90)104)93-84(75-54-71(67-28-36-78(37-29-67)96(6,7)8)52-72(55-75)68-30-38-79(39-31-68)97(9,10)11)25-24-26-85(93)76-56-73(69-32-40-80(41-33-69)98(12,13)14)53-74(57-76)70-34-42-81(43-35-70)99(15,16)17/h24-61H,1-23H3
• InChIKey: IAUYJSOAXSUEIS-UHFFFAOYSA-N
• XLogP: 23.81
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1356.60
LogP ≤ 5	23.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11-[2,6-bis[3,5-bis(4-tert-butylphenyl)phenyl]phenyl]-5,17-ditert-butyl-8-(2,4-dimethylphenyl)-14-(2,4,6-trimethylphenyl)-1-aza-8,14-diborapentacyclo[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 11-[2,6-bis[3,5-bis(4-tert-butylphenyl)phenyl]phenyl]-5,17-ditert-butyl-8-(2,4-dimethylphenyl)-14-(2,4,6-trimethylphenyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (CID 170546543) is 11-[2,6-bis[3,5-bis(4-tert-butylphenyl)phenyl]phenyl]-5,17-ditert-butyl-8-(2,4-dimethylphenyl)-14-(2,4,6-trimethylphenyl)-1-aza-8,14-diborapentacyclo[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 11-[2,6-bis[3,5-bis(4-tert-butylphenyl)phenyl]phenyl]-5,17-ditert-butyl-8-(2,4-dimethylphenyl)-14-(2,4,6-trimethylphenyl)-1-aza-8,14-diborapentacyclo[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 11-[2,6-bis[3,5-bis(4-tert-butylphenyl)phenyl]phenyl]-5,17-ditert-butyl-8-(2,4-dimethylphenyl)-14-(2,4,6-trimethylphenyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is Cc1ccc(B2c3cc(C(C)(C)C)ccc3N3c4ccc(C(C)(C)C)cc4B(c4c(C)cc(C)cc4C)c4cc(-c5c(-c6cc(-c7ccc(C(C)(C)C)cc7)cc(-c7ccc(C(C)(C)C)cc7)c6)cccc5-c5cc(-c6ccc(C(C)(C)C)cc6)cc(-c6ccc(C(C)(C)C)cc6)c5)cc2c43)c(C)c1.

What is the InChIKey of 11-[2,6-bis[3,5-bis(4-tert-butylphenyl)phenyl]phenyl]-5,17-ditert-butyl-8-(2,4-dimethylphenyl)-14-(2,4,6-trimethylphenyl)-1-aza-8,14-diborapentacyclo[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 IAUYJSOAXSUEIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C101H107B2N/c1-62-27-46-86(64(3)49-62)102-87-60-82(100(18,19)20)44-47-91(87)104-92-48-45-83(101(21,22)23)61-88(92)103(94-65(4)50-63(2)51-66(94)5)90-59-77(58-89(102)95(90)104)93-84(75-54-71(67-28-36-78(37-29-67)96(6,7)8)52-72(55-75)68-30-38-79(39-31-68)97(9,10)11)25-24-26-85(93)76-56-73(69-32-40-80(41-33-69)98(12,13)14)53-74(57-76)70-34-42-81(43-35-70)99(15,16)17/h24-61H,1-23H3.

What are the key properties of 11-[2,6-bis[3,5-bis(4-tert-butylphenyl)phenyl]phenyl]-5,17-ditert-butyl-8-(2,4-dimethylphenyl)-14-(2,4,6-trimethylphenyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

11-[2,6-bis[3,5-bis(4-tert-butylphenyl)phenyl]phenyl]-5,17-ditert-butyl-8-(2,4-dimethylphenyl)-14-(2,4,6-trimethylphenyl)-1-aza-8,14-diborapentacyclo[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 1356.60 g/mol, XLogP of 23.81, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[2,6-bis[3,5-bis(4-tert-butylphenyl)phenyl]phenyl]-5,17-ditert-butyl-8-(2,4-dimethylphenyl)-14-(2,4,6-trimethylphenyl)-1-aza-8,14-diborapentacyclo[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 170546543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).