14-(4-tert-butyl-2-phenylphenyl)-18,18,20,20-tetramethyl-8-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-11-(trideuteriomethyl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaen-5-amine

C68H70BN3 — CID 167390772

About 14-(4-tert-butyl-2-phenylphenyl)-18,18,20,20-tetramethyl-8-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-11-(trideuteriomethyl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaen-5-amine

14-(4-tert-butyl-2-phenylphenyl)-18,18,20,20-tetramethyl-8-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-11-(trideuteriomethyl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaen-5-amine (PubChem CID 167390772) has the molecular formula C68H70BN3 and a molecular weight of 943.16 g/mol. Its IUPAC name is 14-(4-tert-butyl-2-phenylphenyl)-18,18,20,20-tetramethyl-8-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-11-(trideuteriomethyl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaen-5-amine.

Molecular Properties

• Compound Name: 14-(4-tert-butyl-2-phenylphenyl)-18,18,20,20-tetramethyl-8-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-11-(trideuteriomethyl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaen-5-amine
• PubChem CID: 167390772
• Molecular Formula: C68H70BN3
• Molecular Weight: 943.16 g/mol
• Exact Mass: 942.59
• IUPAC Name: 14-(4-tert-butyl-2-phenylphenyl)-18,18,20,20-tetramethyl-8-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-11-(trideuteriomethyl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaen-5-amine
• SMILES: [2H]C([2H])([2H])c1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1cc4c(cc1B3c1ccc(N(c3ccccc3)c3ccccc3)cc1N2c1cc2c(cc1C)C(C)(C)CC2(C)C)C(C)(C)CC4(C)C
• InChI: InChI=1S/C68H70BN3/c1-43-33-61-63-62(34-43)72(58-39-53-51(35-44(58)2)65(6,7)41-67(53,10)11)59-37-49(70(47-25-19-15-20-26-47)48-27-21-16-22-28-48)30-31-55(59)69(63)56-38-52-54(68(12,13)42-66(52,8)9)40-60(56)71(61)57-32-29-46(64(3,4)5)36-50(57)45-23-17-14-18-24-45/h14-40H,41-42H2,1-13H3/i1D3
• InChIKey: ZYHGPISCVIPNJY-FIBGUPNXSA-N
• XLogP: 16.74
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	943.16
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 14-(4-tert-butyl-2-phenylphenyl)-18,18,20,20-tetramethyl-8-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-11-(trideuteriomethyl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaen-5-amine?

The IUPAC name of 14-(4-tert-butyl-2-phenylphenyl)-18,18,20,20-tetramethyl-8-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-11-(trideuteriomethyl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaen-5-amine (CID 167390772) is 14-(4-tert-butyl-2-phenylphenyl)-18,18,20,20-tetramethyl-8-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-11-(trideuteriomethyl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaen-5-amine.

What is the SMILES notation for 14-(4-tert-butyl-2-phenylphenyl)-18,18,20,20-tetramethyl-8-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-11-(trideuteriomethyl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaen-5-amine?

The canonical SMILES for 14-(4-tert-butyl-2-phenylphenyl)-18,18,20,20-tetramethyl-8-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-11-(trideuteriomethyl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaen-5-amine is [2H]C([2H])([2H])c1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1cc4c(cc1B3c1ccc(N(c3ccccc3)c3ccccc3)cc1N2c1cc2c(cc1C)C(C)(C)CC2(C)C)C(C)(C)CC4(C)C.

What is the InChIKey of 14-(4-tert-butyl-2-phenylphenyl)-18,18,20,20-tetramethyl-8-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-11-(trideuteriomethyl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaen-5-amine?

The InChIKey is ZYHGPISCVIPNJY-FIBGUPNXSA-N. The full InChI is InChI=1S/C68H70BN3/c1-43-33-61-63-62(34-43)72(58-39-53-51(35-44(58)2)65(6,7)41-67(53,10)11)59-37-49(70(47-25-19-15-20-26-47)48-27-21-16-22-28-48)30-31-55(59)69(63)56-38-52-54(68(12,13)42-66(52,8)9)40-60(56)71(61)57-32-29-46(64(3,4)5)36-50(57)45-23-17-14-18-24-45/h14-40H,41-42H2,1-13H3/i1D3.

What are the key properties of 14-(4-tert-butyl-2-phenylphenyl)-18,18,20,20-tetramethyl-8-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-11-(trideuteriomethyl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaen-5-amine?

14-(4-tert-butyl-2-phenylphenyl)-18,18,20,20-tetramethyl-8-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-11-(trideuteriomethyl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaen-5-amine has a molecular weight of 943.16 g/mol, XLogP of 16.74, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 14-(4-tert-butyl-2-phenylphenyl)-18,18,20,20-tetramethyl-8-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-11-(trideuteriomethyl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaen-5-amine is sourced from PubChem (CID 167390772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).