N,18-bis(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-N-(2,3,4,5,6-pentadeuteriophenyl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-15-amine

C76H88BN3S — CID 164931036

About N,18-bis(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-N-(2,3,4,5,6-pentadeuteriophenyl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-15-amine

N,18-bis(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-N-(2,3,4,5,6-pentadeuteriophenyl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-15-amine (PubChem CID 164931036) has the molecular formula C76H88BN3S and a molecular weight of 1091.47 g/mol. Its IUPAC name is N,18-bis(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-N-(2,3,4,5,6-pentadeuteriophenyl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-15-amine.

Molecular Properties

• Compound Name: N,18-bis(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-N-(2,3,4,5,6-pentadeuteriophenyl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-15-amine
• PubChem CID: 164931036
• Molecular Formula: C76H88BN3S
• Molecular Weight: 1091.47 g/mol
• Exact Mass: 1090.71
• IUPAC Name: N,18-bis(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-N-(2,3,4,5,6-pentadeuteriophenyl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-15-amine
• SMILES: [2H]c1c([2H])c([2H])c(N(c2ccc(C(C)(C)C)cc2)c2cc3c4c(c2)N(c2ccc(C(C)(C)C)cc2)c2c(sc5cc6c(cc25)C(C)(C)CCC6(C)C)B4c2cc4c(cc2N3c2ccc3c(c2)C(C)(C)CCC3(C)C)C(C)(C)CCC4(C)C)c([2H])c1[2H]
• InChI: InChI=1S/C76H88BN3S/c1-69(2,3)47-24-28-50(29-25-47)78(49-22-20-19-21-23-49)53-41-63-66-64(42-53)80(51-30-26-48(27-31-51)70(4,5)6)67-54-43-57-60(76(17,18)39-36-73(57,11)12)46-65(54)81-68(67)77(66)61-44-58-59(75(15,16)38-37-74(58,13)14)45-62(61)79(63)52-32-33-55-56(40-52)72(9,10)35-34-71(55,7)8/h19-33,40-46H,34-39H2,1-18H3/i19D,20D,21D,22D,23D
• InChIKey: JUFUVKRHRJBVBU-MIEZRAGMSA-N
• XLogP: 20.10
• TPSA: 9.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1091.47
LogP ≤ 5	20.10
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 N,18-bis(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-N-(2,3,4,5,6-pentadeuteriophenyl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-15-amine?

The IUPAC name of N,18-bis(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-N-(2,3,4,5,6-pentadeuteriophenyl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-15-amine (CID 164931036) is N,18-bis(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-N-(2,3,4,5,6-pentadeuteriophenyl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-15-amine.

What is the SMILES notation for N,18-bis(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-N-(2,3,4,5,6-pentadeuteriophenyl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-15-amine?

The canonical SMILES for N,18-bis(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-N-(2,3,4,5,6-pentadeuteriophenyl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-15-amine is [2H]c1c([2H])c([2H])c(N(c2ccc(C(C)(C)C)cc2)c2cc3c4c(c2)N(c2ccc(C(C)(C)C)cc2)c2c(sc5cc6c(cc25)C(C)(C)CCC6(C)C)B4c2cc4c(cc2N3c2ccc3c(c2)C(C)(C)CCC3(C)C)C(C)(C)CCC4(C)C)c([2H])c1[2H].

What is the InChIKey of N,18-bis(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-N-(2,3,4,5,6-pentadeuteriophenyl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-15-amine?

The InChIKey is JUFUVKRHRJBVBU-MIEZRAGMSA-N. The full InChI is InChI=1S/C76H88BN3S/c1-69(2,3)47-24-28-50(29-25-47)78(49-22-20-19-21-23-49)53-41-63-66-64(42-53)80(51-30-26-48(27-31-51)70(4,5)6)67-54-43-57-60(76(17,18)39-36-73(57,11)12)46-65(54)81-68(67)77(66)61-44-58-59(75(15,16)38-37-74(58,13)14)45-62(61)79(63)52-32-33-55-56(40-52)72(9,10)35-34-71(55,7)8/h19-33,40-46H,34-39H2,1-18H3/i19D,20D,21D,22D,23D.

What are the key properties of N,18-bis(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-N-(2,3,4,5,6-pentadeuteriophenyl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-15-amine?

N,18-bis(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-N-(2,3,4,5,6-pentadeuteriophenyl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-15-amine has a molecular weight of 1091.47 g/mol, XLogP of 20.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N,18-bis(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-N-(2,3,4,5,6-pentadeuteriophenyl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-15-amine is sourced from PubChem (CID 164931036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).