12-(7-tert-butyl-9,9-dimethylfluoren-4-yl)-N,N-bis(4-tert-butylphenyl)-5,5,8,8,22,22,25,25-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaen-15-amine

C87H104BN3 — CID 167394921

About 12-(7-tert-butyl-9,9-dimethylfluoren-4-yl)-N,N-bis(4-tert-butylphenyl)-5,5,8,8,22,22,25,25-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaen-15-amine

12-(7-tert-butyl-9,9-dimethylfluoren-4-yl)-N,N-bis(4-tert-butylphenyl)-5,5,8,8,22,22,25,25-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaen-15-amine (PubChem CID 167394921) has the molecular formula C87H104BN3 and a molecular weight of 1202.62 g/mol. Its IUPAC name is 12-(7-tert-butyl-9,9-dimethylfluoren-4-yl)-N,N-bis(4-tert-butylphenyl)-5,5,8,8,22,22,25,25-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaen-15-amine.

Molecular Properties

• Compound Name: 12-(7-tert-butyl-9,9-dimethylfluoren-4-yl)-N,N-bis(4-tert-butylphenyl)-5,5,8,8,22,22,25,25-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaen-15-amine
• PubChem CID: 167394921
• Molecular Formula: C87H104BN3
• Molecular Weight: 1202.62 g/mol
• Exact Mass: 1201.83
• IUPAC Name: 12-(7-tert-butyl-9,9-dimethylfluoren-4-yl)-N,N-bis(4-tert-butylphenyl)-5,5,8,8,22,22,25,25-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaen-15-amine
• SMILES: CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c4c(c2)N(c2cccc5c2-c2ccc(C(C)(C)C)cc2C5(C)C)c2cc5c(cc2B4c2cc4c(cc2N3c2ccc3c(c2)C(C)(C)CCC3(C)C)C(C)(C)CCC4(C)C)C(C)(C)CCC5(C)C)cc1
• InChI: InChI=1S/C87H104BN3/c1-78(2,3)53-27-32-56(33-28-53)89(57-34-29-54(30-35-57)79(4,5)6)59-47-74-77-75(48-59)91(71-26-24-25-62-76(71)60-37-31-55(80(7,8)9)45-63(60)87(62,22)23)73-52-68-66(84(16,17)42-44-86(68,20)21)50-70(73)88(77)69-49-65-67(85(18,19)43-41-83(65,14)15)51-72(69)90(74)58-36-38-61-64(46-58)82(12,13)40-39-81(61,10)11/h24-38,45-52H,39-44H2,1-23H3
• InChIKey: WGHYBOFBSIDJCI-UHFFFAOYSA-N
• XLogP: 22.48
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1202.62
LogP ≤ 5	22.48
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 12-(7-tert-butyl-9,9-dimethylfluoren-4-yl)-N,N-bis(4-tert-butylphenyl)-5,5,8,8,22,22,25,25-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaen-15-amine?

The IUPAC name of 12-(7-tert-butyl-9,9-dimethylfluoren-4-yl)-N,N-bis(4-tert-butylphenyl)-5,5,8,8,22,22,25,25-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaen-15-amine (CID 167394921) is 12-(7-tert-butyl-9,9-dimethylfluoren-4-yl)-N,N-bis(4-tert-butylphenyl)-5,5,8,8,22,22,25,25-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaen-15-amine.

What is the SMILES notation for 12-(7-tert-butyl-9,9-dimethylfluoren-4-yl)-N,N-bis(4-tert-butylphenyl)-5,5,8,8,22,22,25,25-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaen-15-amine?

The canonical SMILES for 12-(7-tert-butyl-9,9-dimethylfluoren-4-yl)-N,N-bis(4-tert-butylphenyl)-5,5,8,8,22,22,25,25-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaen-15-amine is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c4c(c2)N(c2cccc5c2-c2ccc(C(C)(C)C)cc2C5(C)C)c2cc5c(cc2B4c2cc4c(cc2N3c2ccc3c(c2)C(C)(C)CCC3(C)C)C(C)(C)CCC4(C)C)C(C)(C)CCC5(C)C)cc1.

What is the InChIKey of 12-(7-tert-butyl-9,9-dimethylfluoren-4-yl)-N,N-bis(4-tert-butylphenyl)-5,5,8,8,22,22,25,25-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaen-15-amine?

The InChIKey is WGHYBOFBSIDJCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H104BN3/c1-78(2,3)53-27-32-56(33-28-53)89(57-34-29-54(30-35-57)79(4,5)6)59-47-74-77-75(48-59)91(71-26-24-25-62-76(71)60-37-31-55(80(7,8)9)45-63(60)87(62,22)23)73-52-68-66(84(16,17)42-44-86(68,20)21)50-70(73)88(77)69-49-65-67(85(18,19)43-41-83(65,14)15)51-72(69)90(74)58-36-38-61-64(46-58)82(12,13)40-39-81(61,10)11/h24-38,45-52H,39-44H2,1-23H3.

What are the key properties of 12-(7-tert-butyl-9,9-dimethylfluoren-4-yl)-N,N-bis(4-tert-butylphenyl)-5,5,8,8,22,22,25,25-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaen-15-amine?

12-(7-tert-butyl-9,9-dimethylfluoren-4-yl)-N,N-bis(4-tert-butylphenyl)-5,5,8,8,22,22,25,25-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaen-15-amine has a molecular weight of 1202.62 g/mol, XLogP of 22.48, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(7-tert-butyl-9,9-dimethylfluoren-4-yl)-N,N-bis(4-tert-butylphenyl)-5,5,8,8,22,22,25,25-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaen-15-amine is sourced from PubChem (CID 167394921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).