11-tert-butyl-N,N-bis(4-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-18,18,20,20-tetramethyl-8-(3,9,9,10,10-pentamethylanthracen-2-yl)-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

C84H94BN3 — CID 167392654

About 11-tert-butyl-N,N-bis(4-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-18,18,20,20-tetramethyl-8-(3,9,9,10,10-pentamethylanthracen-2-yl)-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

11-tert-butyl-N,N-bis(4-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-18,18,20,20-tetramethyl-8-(3,9,9,10,10-pentamethylanthracen-2-yl)-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 167392654) has the molecular formula C84H94BN3 and a molecular weight of 1156.51 g/mol. Its IUPAC name is 11-tert-butyl-N,N-bis(4-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-18,18,20,20-tetramethyl-8-(3,9,9,10,10-pentamethylanthracen-2-yl)-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: 11-tert-butyl-N,N-bis(4-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-18,18,20,20-tetramethyl-8-(3,9,9,10,10-pentamethylanthracen-2-yl)-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: 167392654
• Molecular Formula: C84H94BN3
• Molecular Weight: 1156.51 g/mol
• Exact Mass: 1155.75
• IUPAC Name: 11-tert-butyl-N,N-bis(4-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-18,18,20,20-tetramethyl-8-(3,9,9,10,10-pentamethylanthracen-2-yl)-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: Cc1cc2c(cc1N1c3cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)ccc3B3c4cc5c(cc4N(c4ccc(C(C)(C)C)cc4-c4ccccc4)c4cc(C(C)(C)C)cc1c43)C(C)(C)CC5(C)C)C(C)(C)c1ccccc1C2(C)C
• InChI: InChI=1S/C84H94BN3/c1-52-43-66-67(84(20,21)63-30-26-25-29-62(63)83(66,18)19)50-71(52)88-72-47-60(86(58-36-31-54(32-37-58)77(2,3)4)59-38-33-55(34-39-59)78(5,6)7)40-41-68(72)85-69-48-64-65(82(16,17)51-81(64,14)15)49-73(69)87(74-45-57(80(11,12)13)46-75(88)76(74)85)70-42-35-56(79(8,9)10)44-61(70)53-27-23-22-24-28-53/h22-50H,51H2,1-21H3
• InChIKey: IAJMUJDHHKYUBZ-UHFFFAOYSA-N
• XLogP: 21.33
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1156.51
LogP ≤ 5	21.33
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 11-tert-butyl-N,N-bis(4-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-18,18,20,20-tetramethyl-8-(3,9,9,10,10-pentamethylanthracen-2-yl)-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 11-tert-butyl-N,N-bis(4-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-18,18,20,20-tetramethyl-8-(3,9,9,10,10-pentamethylanthracen-2-yl)-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 167392654) is 11-tert-butyl-N,N-bis(4-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-18,18,20,20-tetramethyl-8-(3,9,9,10,10-pentamethylanthracen-2-yl)-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 11-tert-butyl-N,N-bis(4-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-18,18,20,20-tetramethyl-8-(3,9,9,10,10-pentamethylanthracen-2-yl)-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 11-tert-butyl-N,N-bis(4-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-18,18,20,20-tetramethyl-8-(3,9,9,10,10-pentamethylanthracen-2-yl)-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 Cc1cc2c(cc1N1c3cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)ccc3B3c4cc5c(cc4N(c4ccc(C(C)(C)C)cc4-c4ccccc4)c4cc(C(C)(C)C)cc1c43)C(C)(C)CC5(C)C)C(C)(C)c1ccccc1C2(C)C.

What is the InChIKey of 11-tert-butyl-N,N-bis(4-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-18,18,20,20-tetramethyl-8-(3,9,9,10,10-pentamethylanthracen-2-yl)-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 IAJMUJDHHKYUBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H94BN3/c1-52-43-66-67(84(20,21)63-30-26-25-29-62(63)83(66,18)19)50-71(52)88-72-47-60(86(58-36-31-54(32-37-58)77(2,3)4)59-38-33-55(34-39-59)78(5,6)7)40-41-68(72)85-69-48-64-65(82(16,17)51-81(64,14)15)49-73(69)87(74-45-57(80(11,12)13)46-75(88)76(74)85)70-42-35-56(79(8,9)10)44-61(70)53-27-23-22-24-28-53/h22-50H,51H2,1-21H3.

What are the key properties of 11-tert-butyl-N,N-bis(4-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-18,18,20,20-tetramethyl-8-(3,9,9,10,10-pentamethylanthracen-2-yl)-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?

11-tert-butyl-N,N-bis(4-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-18,18,20,20-tetramethyl-8-(3,9,9,10,10-pentamethylanthracen-2-yl)-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 1156.51 g/mol, XLogP of 21.33, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-N,N-bis(4-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-18,18,20,20-tetramethyl-8-(3,9,9,10,10-pentamethylanthracen-2-yl)-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 167392654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).