4-(3,5-ditert-butylphenyl)-8-[4-(3,5-ditert-butylphenyl)phenyl]-N,N-bis[4-(2-phenylpropan-2-yl)phenyl]-18-triphenylsilyl-14-(4-triphenylsilylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-11-amine

C124H118BN3Si2 — CID 168783559

About 4-(3,5-ditert-butylphenyl)-8-[4-(3,5-ditert-butylphenyl)phenyl]-N,N-bis[4-(2-phenylpropan-2-yl)phenyl]-18-triphenylsilyl-14-(4-triphenylsilylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-11-amine

4-(3,5-ditert-butylphenyl)-8-[4-(3,5-ditert-butylphenyl)phenyl]-N,N-bis[4-(2-phenylpropan-2-yl)phenyl]-18-triphenylsilyl-14-(4-triphenylsilylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-11-amine (PubChem CID 168783559) has the molecular formula C124H118BN3Si2 and a molecular weight of 1717.31 g/mol. Its IUPAC name is 4-(3,5-ditert-butylphenyl)-8-[4-(3,5-ditert-butylphenyl)phenyl]-N,N-bis[4-(2-phenylpropan-2-yl)phenyl]-18-triphenylsilyl-14-(4-triphenylsilylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-11-amine.

Molecular Properties

• Compound Name: 4-(3,5-ditert-butylphenyl)-8-[4-(3,5-ditert-butylphenyl)phenyl]-N,N-bis[4-(2-phenylpropan-2-yl)phenyl]-18-triphenylsilyl-14-(4-triphenylsilylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-11-amine
• PubChem CID: 168783559
• Molecular Formula: C124H118BN3Si2
• Molecular Weight: 1717.31 g/mol
• Exact Mass: 1715.90
• IUPAC Name: 4-(3,5-ditert-butylphenyl)-8-[4-(3,5-ditert-butylphenyl)phenyl]-N,N-bis[4-(2-phenylpropan-2-yl)phenyl]-18-triphenylsilyl-14-(4-triphenylsilylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-11-amine
• SMILES: CC(C)(C)c1cc(-c2ccc(N3c4ccc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)cc4B4c5cc([Si](c6ccccc6)(c6ccccc6)c6ccccc6)ccc5N(c5ccc([Si](c6ccccc6)(c6ccccc6)c6ccccc6)cc5)c5cc(N(c6ccc(C(C)(C)c7ccccc7)cc6)c6ccc(C(C)(C)c7ccccc7)cc6)cc3c54)cc2)cc(C(C)(C)C)c1
• InChI: InChI=1S/C124H118BN3Si2/c1-119(2,3)95-77-89(78-96(82-95)120(4,5)6)87-57-64-101(65-58-87)127-114-75-59-88(90-79-97(121(7,8)9)83-98(80-90)122(10,11)12)81-112(114)125-113-86-111(130(107-51-35-22-36-52-107,108-53-37-23-38-54-108)109-55-39-24-40-56-109)74-76-115(113)128(102-70-72-110(73-71-102)129(104-45-29-19-30-46-104,105-47-31-20-32-48-105)106-49-33-21-34-50-106)117-85-103(84-116(127)118(117)125)126(99-66-60-93(61-67-99)123(13,14)91-41-25-17-26-42-91)100-68-62-94(63-69-100)124(15,16)92-43-27-18-28-44-92/h17-86H,1-16H3
• InChIKey: CCSLXQWTJSCVPA-UHFFFAOYSA-N
• XLogP: 25.17
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 19
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1717.31
LogP ≤ 5	25.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-ditert-butylphenyl)-8-[4-(3,5-ditert-butylphenyl)phenyl]-N,N-bis[4-(2-phenylpropan-2-yl)phenyl]-18-triphenylsilyl-14-(4-triphenylsilylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-11-amine?

The IUPAC name of 4-(3,5-ditert-butylphenyl)-8-[4-(3,5-ditert-butylphenyl)phenyl]-N,N-bis[4-(2-phenylpropan-2-yl)phenyl]-18-triphenylsilyl-14-(4-triphenylsilylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-11-amine (CID 168783559) is 4-(3,5-ditert-butylphenyl)-8-[4-(3,5-ditert-butylphenyl)phenyl]-N,N-bis[4-(2-phenylpropan-2-yl)phenyl]-18-triphenylsilyl-14-(4-triphenylsilylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-11-amine.

What is the SMILES notation for 4-(3,5-ditert-butylphenyl)-8-[4-(3,5-ditert-butylphenyl)phenyl]-N,N-bis[4-(2-phenylpropan-2-yl)phenyl]-18-triphenylsilyl-14-(4-triphenylsilylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-11-amine?

The canonical SMILES for 4-(3,5-ditert-butylphenyl)-8-[4-(3,5-ditert-butylphenyl)phenyl]-N,N-bis[4-(2-phenylpropan-2-yl)phenyl]-18-triphenylsilyl-14-(4-triphenylsilylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-11-amine is CC(C)(C)c1cc(-c2ccc(N3c4ccc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)cc4B4c5cc([Si](c6ccccc6)(c6ccccc6)c6ccccc6)ccc5N(c5ccc([Si](c6ccccc6)(c6ccccc6)c6ccccc6)cc5)c5cc(N(c6ccc(C(C)(C)c7ccccc7)cc6)c6ccc(C(C)(C)c7ccccc7)cc6)cc3c54)cc2)cc(C(C)(C)C)c1.

What is the InChIKey of 4-(3,5-ditert-butylphenyl)-8-[4-(3,5-ditert-butylphenyl)phenyl]-N,N-bis[4-(2-phenylpropan-2-yl)phenyl]-18-triphenylsilyl-14-(4-triphenylsilylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-11-amine?

The InChIKey is CCSLXQWTJSCVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C124H118BN3Si2/c1-119(2,3)95-77-89(78-96(82-95)120(4,5)6)87-57-64-101(65-58-87)127-114-75-59-88(90-79-97(121(7,8)9)83-98(80-90)122(10,11)12)81-112(114)125-113-86-111(130(107-51-35-22-36-52-107,108-53-37-23-38-54-108)109-55-39-24-40-56-109)74-76-115(113)128(102-70-72-110(73-71-102)129(104-45-29-19-30-46-104,105-47-31-20-32-48-105)106-49-33-21-34-50-106)117-85-103(84-116(127)118(117)125)126(99-66-60-93(61-67-99)123(13,14)91-41-25-17-26-42-91)100-68-62-94(63-69-100)124(15,16)92-43-27-18-28-44-92/h17-86H,1-16H3.

What are the key properties of 4-(3,5-ditert-butylphenyl)-8-[4-(3,5-ditert-butylphenyl)phenyl]-N,N-bis[4-(2-phenylpropan-2-yl)phenyl]-18-triphenylsilyl-14-(4-triphenylsilylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-11-amine?

4-(3,5-ditert-butylphenyl)-8-[4-(3,5-ditert-butylphenyl)phenyl]-N,N-bis[4-(2-phenylpropan-2-yl)phenyl]-18-triphenylsilyl-14-(4-triphenylsilylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-11-amine has a molecular weight of 1717.31 g/mol, XLogP of 25.17, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,5-ditert-butylphenyl)-8-[4-(3,5-ditert-butylphenyl)phenyl]-N,N-bis[4-(2-phenylpropan-2-yl)phenyl]-18-triphenylsilyl-14-(4-triphenylsilylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-11-amine is sourced from PubChem (CID 168783559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).