12-(7-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(29),14,16,19,21(26),27-nonaen-15-amine

C84H98BN3S — CID 167391431

About 12-(7-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(29),14,16,19,21(26),27-nonaen-15-amine

12-(7-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(29),14,16,19,21(26),27-nonaen-15-amine (PubChem CID 167391431) has the molecular formula C84H98BN3S and a molecular weight of 1192.61 g/mol. Its IUPAC name is 12-(7-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(29),14,16,19,21(26),27-nonaen-15-amine.

Molecular Properties

• Compound Name: 12-(7-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(29),14,16,19,21(26),27-nonaen-15-amine
• PubChem CID: 167391431
• Molecular Formula: C84H98BN3S
• Molecular Weight: 1192.61 g/mol
• Exact Mass: 1191.76
• IUPAC Name: 12-(7-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(29),14,16,19,21(26),27-nonaen-15-amine
• SMILES: CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c4c(c2)N(c2ccc5sc6cc(C(C)(C)C)ccc6c5c2)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)51-22-27-54(28-23-51)86(55-29-24-52(25-30-55)77(4,5)6)58-45-71-75-72(46-58)88(57-31-34-61-62(44-57)80(12,13)37-36-79(61,10)11)70-50-66-64(82(16,17)39-41-84(66,20)21)48-68(70)85(75)67-47-63-65(83(18,19)40-38-81(63,14)15)49-69(67)87(71)56-32-35-73-60(43-56)59-33-26-53(78(7,8)9)42-74(59)89-73/h22-35,42-50H,36-41H2,1-21H3
• InChIKey: RBEPLEAHXTVZKL-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-(7-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(29),14,16,19,21(26),27-nonaen-15-amine?

The IUPAC name of 12-(7-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(29),14,16,19,21(26),27-nonaen-15-amine (CID 167391431) is 12-(7-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(29),14,16,19,21(26),27-nonaen-15-amine.

What is the SMILES notation for 12-(7-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(29),14,16,19,21(26),27-nonaen-15-amine?

The canonical SMILES for 12-(7-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(29),14,16,19,21(26),27-nonaen-15-amine is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c4c(c2)N(c2ccc5sc6cc(C(C)(C)C)ccc6c5c2)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-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(29),14,16,19,21(26),27-nonaen-15-amine?

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

What are the key properties of 12-(7-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(29),14,16,19,21(26),27-nonaen-15-amine?

12-(7-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(29),14,16,19,21(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-(7-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(29),14,16,19,21(26),27-nonaen-15-amine is sourced from PubChem (CID 167391431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).