18-tert-butyl-8-(4-tert-butylphenyl)-14-(9,9-diphenylfluoren-2-yl)-N,N-diphenyl-11-trimethylsilyl-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-5-amine

C72H66BN3Si — CID 171764771

About 18-tert-butyl-8-(4-tert-butylphenyl)-14-(9,9-diphenylfluoren-2-yl)-N,N-diphenyl-11-trimethylsilyl-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-5-amine

18-tert-butyl-8-(4-tert-butylphenyl)-14-(9,9-diphenylfluoren-2-yl)-N,N-diphenyl-11-trimethylsilyl-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-5-amine (PubChem CID 171764771) has the molecular formula C72H66BN3Si and a molecular weight of 1012.24 g/mol. Its IUPAC name is 18-tert-butyl-8-(4-tert-butylphenyl)-14-(9,9-diphenylfluoren-2-yl)-N,N-diphenyl-11-trimethylsilyl-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-5-amine.

Molecular Properties

• Compound Name: 18-tert-butyl-8-(4-tert-butylphenyl)-14-(9,9-diphenylfluoren-2-yl)-N,N-diphenyl-11-trimethylsilyl-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-5-amine
• PubChem CID: 171764771
• Molecular Formula: C72H66BN3Si
• Molecular Weight: 1012.24 g/mol
• Exact Mass: 1011.51
• IUPAC Name: 18-tert-butyl-8-(4-tert-butylphenyl)-14-(9,9-diphenylfluoren-2-yl)-N,N-diphenyl-11-trimethylsilyl-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-5-amine
• SMILES: CC(C)(C)c1ccc(N2c3cc(N(c4ccccc4)c4ccccc4)ccc3B3c4cc(C(C)(C)C)ccc4N(c4ccc5c(c4)C(c4ccccc4)(c4ccccc4)c4ccccc4-5)c4cc([Si](C)(C)C)cc2c43)cc1
• InChI: InChI=1S/C72H66BN3Si/c1-70(2,3)49-34-37-55(38-35-49)75-66-46-57(74(53-28-18-12-19-29-53)54-30-20-13-21-31-54)40-42-63(66)73-64-44-52(71(4,5)6)36-43-65(64)76(68-48-58(77(7,8)9)47-67(75)69(68)73)56-39-41-60-59-32-22-23-33-61(59)72(62(60)45-56,50-24-14-10-15-25-50)51-26-16-11-17-27-51/h10-48H,1-9H3
• InChIKey: GMTDMSKFBYURLB-UHFFFAOYSA-N
• XLogP: 16.74
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1012.24
LogP ≤ 5	16.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18-tert-butyl-8-(4-tert-butylphenyl)-14-(9,9-diphenylfluoren-2-yl)-N,N-diphenyl-11-trimethylsilyl-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-5-amine?

The IUPAC name of 18-tert-butyl-8-(4-tert-butylphenyl)-14-(9,9-diphenylfluoren-2-yl)-N,N-diphenyl-11-trimethylsilyl-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-5-amine (CID 171764771) is 18-tert-butyl-8-(4-tert-butylphenyl)-14-(9,9-diphenylfluoren-2-yl)-N,N-diphenyl-11-trimethylsilyl-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-5-amine.

What is the SMILES notation for 18-tert-butyl-8-(4-tert-butylphenyl)-14-(9,9-diphenylfluoren-2-yl)-N,N-diphenyl-11-trimethylsilyl-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-5-amine?

The canonical SMILES for 18-tert-butyl-8-(4-tert-butylphenyl)-14-(9,9-diphenylfluoren-2-yl)-N,N-diphenyl-11-trimethylsilyl-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-5-amine is CC(C)(C)c1ccc(N2c3cc(N(c4ccccc4)c4ccccc4)ccc3B3c4cc(C(C)(C)C)ccc4N(c4ccc5c(c4)C(c4ccccc4)(c4ccccc4)c4ccccc4-5)c4cc([Si](C)(C)C)cc2c43)cc1.

What is the InChIKey of 18-tert-butyl-8-(4-tert-butylphenyl)-14-(9,9-diphenylfluoren-2-yl)-N,N-diphenyl-11-trimethylsilyl-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-5-amine?

The InChIKey is GMTDMSKFBYURLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H66BN3Si/c1-70(2,3)49-34-37-55(38-35-49)75-66-46-57(74(53-28-18-12-19-29-53)54-30-20-13-21-31-54)40-42-63(66)73-64-44-52(71(4,5)6)36-43-65(64)76(68-48-58(77(7,8)9)47-67(75)69(68)73)56-39-41-60-59-32-22-23-33-61(59)72(62(60)45-56,50-24-14-10-15-25-50)51-26-16-11-17-27-51/h10-48H,1-9H3.

What are the key properties of 18-tert-butyl-8-(4-tert-butylphenyl)-14-(9,9-diphenylfluoren-2-yl)-N,N-diphenyl-11-trimethylsilyl-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-5-amine?

18-tert-butyl-8-(4-tert-butylphenyl)-14-(9,9-diphenylfluoren-2-yl)-N,N-diphenyl-11-trimethylsilyl-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-5-amine has a molecular weight of 1012.24 g/mol, XLogP of 16.74, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 18-tert-butyl-8-(4-tert-butylphenyl)-14-(9,9-diphenylfluoren-2-yl)-N,N-diphenyl-11-trimethylsilyl-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-5-amine is sourced from PubChem (CID 171764771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).