12-(4-tert-butyldibenzothiophen-2-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

C84H98BN3S — CID 167393927

About 12-(4-tert-butyldibenzothiophen-2-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-(4-tert-butyldibenzothiophen-2-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 167393927) has the molecular formula C84H98BN3S and a molecular weight of 1192.61 g/mol. Its IUPAC name is 12-(4-tert-butyldibenzothiophen-2-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-(4-tert-butyldibenzothiophen-2-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: 167393927
• Molecular Formula: C84H98BN3S
• Molecular Weight: 1192.61 g/mol
• Exact Mass: 1191.76
• IUPAC Name: 12-(4-tert-butyldibenzothiophen-2-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(c2cc(C(C)(C)C)c5sc6ccccc6c5c2)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/C84H98BN3S/c1-76(2,3)51-26-30-53(31-27-51)86(54-32-28-52(29-33-54)77(4,5)6)57-45-71-74-72(46-57)88(56-42-59-58-24-22-23-25-73(58)89-75(59)66(44-56)78(7,8)9)70-50-65-63(82(16,17)39-41-84(65,20)21)48-68(70)85(74)67-47-62-64(83(18,19)40-38-81(62,14)15)49-69(67)87(71)55-34-35-60-61(43-55)80(12,13)37-36-79(60,10)11/h22-35,42-50H,36-41H2,1-21H3
• InChIKey: HVGABUIEOJIAPD-UHFFFAOYSA-N
• XLogP: 22.55
• TPSA: 9.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1192.61
LogP ≤ 5	22.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-(4-tert-butyldibenzothiophen-2-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-(4-tert-butyldibenzothiophen-2-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 167393927) is 12-(4-tert-butyldibenzothiophen-2-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-(4-tert-butyldibenzothiophen-2-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-(4-tert-butyldibenzothiophen-2-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(c2cc(C(C)(C)C)c5sc6ccccc6c5c2)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-(4-tert-butyldibenzothiophen-2-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 HVGABUIEOJIAPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H98BN3S/c1-76(2,3)51-26-30-53(31-27-51)86(54-32-28-52(29-33-54)77(4,5)6)57-45-71-74-72(46-57)88(56-42-59-58-24-22-23-25-73(58)89-75(59)66(44-56)78(7,8)9)70-50-65-63(82(16,17)39-41-84(65,20)21)48-68(70)85(74)67-47-62-64(83(18,19)40-38-81(62,14)15)49-69(67)87(71)55-34-35-60-61(43-55)80(12,13)37-36-79(60,10)11/h22-35,42-50H,36-41H2,1-21H3.

What are the key properties of 12-(4-tert-butyldibenzothiophen-2-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-(4-tert-butyldibenzothiophen-2-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 1192.61 g/mol, XLogP of 22.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(4-tert-butyldibenzothiophen-2-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 167393927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).