25-tert-butyl-15,21-bis(4-tert-butylphenyl)-7,7,10,10-tetramethyl-18-(trideuteriomethyl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaene

C53H61BN2S — CID 164930940

About 25-tert-butyl-15,21-bis(4-tert-butylphenyl)-7,7,10,10-tetramethyl-18-(trideuteriomethyl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaene

25-tert-butyl-15,21-bis(4-tert-butylphenyl)-7,7,10,10-tetramethyl-18-(trideuteriomethyl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaene (PubChem CID 164930940) has the molecular formula C53H61BN2S and a molecular weight of 771.98 g/mol. Its IUPAC name is 25-tert-butyl-15,21-bis(4-tert-butylphenyl)-7,7,10,10-tetramethyl-18-(trideuteriomethyl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaene.

Molecular Properties

• Compound Name: 25-tert-butyl-15,21-bis(4-tert-butylphenyl)-7,7,10,10-tetramethyl-18-(trideuteriomethyl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaene
• PubChem CID: 164930940
• Molecular Formula: C53H61BN2S
• Molecular Weight: 771.98 g/mol
• Exact Mass: 771.48
• IUPAC Name: 25-tert-butyl-15,21-bis(4-tert-butylphenyl)-7,7,10,10-tetramethyl-18-(trideuteriomethyl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaene
• SMILES: [2H]C([2H])([2H])c1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1c(sc4cc5c(cc14)C(C)(C)CCC5(C)C)B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C53H61BN2S/c1-32-27-43-46-44(28-32)56(37-22-17-34(18-23-37)50(5,6)7)47-38-30-39-40(53(13,14)26-25-52(39,11)12)31-45(38)57-48(47)54(46)41-29-35(51(8,9)10)19-24-42(41)55(43)36-20-15-33(16-21-36)49(2,3)4/h15-24,27-31H,25-26H2,1-14H3/i1D3
• InChIKey: HQTDGYJUYGIJBG-FIBGUPNXSA-N
• XLogP: 13.53
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.98
LogP ≤ 5	13.53
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 25-tert-butyl-15,21-bis(4-tert-butylphenyl)-7,7,10,10-tetramethyl-18-(trideuteriomethyl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaene?

The IUPAC name of 25-tert-butyl-15,21-bis(4-tert-butylphenyl)-7,7,10,10-tetramethyl-18-(trideuteriomethyl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaene (CID 164930940) is 25-tert-butyl-15,21-bis(4-tert-butylphenyl)-7,7,10,10-tetramethyl-18-(trideuteriomethyl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaene.

What is the SMILES notation for 25-tert-butyl-15,21-bis(4-tert-butylphenyl)-7,7,10,10-tetramethyl-18-(trideuteriomethyl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaene?

The canonical SMILES for 25-tert-butyl-15,21-bis(4-tert-butylphenyl)-7,7,10,10-tetramethyl-18-(trideuteriomethyl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaene is [2H]C([2H])([2H])c1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1c(sc4cc5c(cc14)C(C)(C)CCC5(C)C)B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 25-tert-butyl-15,21-bis(4-tert-butylphenyl)-7,7,10,10-tetramethyl-18-(trideuteriomethyl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaene?

The InChIKey is HQTDGYJUYGIJBG-FIBGUPNXSA-N. The full InChI is InChI=1S/C53H61BN2S/c1-32-27-43-46-44(28-32)56(37-22-17-34(18-23-37)50(5,6)7)47-38-30-39-40(53(13,14)26-25-52(39,11)12)31-45(38)57-48(47)54(46)41-29-35(51(8,9)10)19-24-42(41)55(43)36-20-15-33(16-21-36)49(2,3)4/h15-24,27-31H,25-26H2,1-14H3/i1D3.

What are the key properties of 25-tert-butyl-15,21-bis(4-tert-butylphenyl)-7,7,10,10-tetramethyl-18-(trideuteriomethyl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaene?

25-tert-butyl-15,21-bis(4-tert-butylphenyl)-7,7,10,10-tetramethyl-18-(trideuteriomethyl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaene has a molecular weight of 771.98 g/mol, XLogP of 13.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 25-tert-butyl-15,21-bis(4-tert-butylphenyl)-7,7,10,10-tetramethyl-18-(trideuteriomethyl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaene is sourced from PubChem (CID 164930940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).