17-(4-tert-butyl-2,6-dimethylphenyl)-11-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-6-(trideuteriomethyl)-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaene

C52H59BN2S — CID 164931158

About 17-(4-tert-butyl-2,6-dimethylphenyl)-11-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-6-(trideuteriomethyl)-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaene

17-(4-tert-butyl-2,6-dimethylphenyl)-11-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-6-(trideuteriomethyl)-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaene (PubChem CID 164931158) has the molecular formula C52H59BN2S and a molecular weight of 757.96 g/mol. Its IUPAC name is 17-(4-tert-butyl-2,6-dimethylphenyl)-11-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-6-(trideuteriomethyl)-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaene.

Molecular Properties

• Compound Name: 17-(4-tert-butyl-2,6-dimethylphenyl)-11-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-6-(trideuteriomethyl)-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaene
• PubChem CID: 164931158
• Molecular Formula: C52H59BN2S
• Molecular Weight: 757.96 g/mol
• Exact Mass: 757.47
• IUPAC Name: 17-(4-tert-butyl-2,6-dimethylphenyl)-11-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-6-(trideuteriomethyl)-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaene
• SMILES: [2H]C([2H])([2H])c1ccc2c3c(sc2c1)B1c2cc4c(cc2N(c2c(C)cc(C(C)(C)C)cc2C)c2cc(C)cc(c21)N3c1ccc(C(C)(C)C)cc1)C(C)(C)CCC4(C)C
• InChI: InChI=1S/C52H59BN2S/c1-30-15-20-37-44(25-30)56-48-47(37)54(36-18-16-34(17-19-36)49(5,6)7)42-23-31(2)24-43-45(42)53(48)40-28-38-39(52(13,14)22-21-51(38,11)12)29-41(40)55(43)46-32(3)26-35(27-33(46)4)50(8,9)10/h15-20,23-29H,21-22H2,1-14H3/i1D3
• InChIKey: NPOYNFQYLBUFPI-FIBGUPNXSA-N
• XLogP: 13.16
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.96
LogP ≤ 5	13.16
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 17-(4-tert-butyl-2,6-dimethylphenyl)-11-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-6-(trideuteriomethyl)-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaene?

The IUPAC name of 17-(4-tert-butyl-2,6-dimethylphenyl)-11-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-6-(trideuteriomethyl)-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaene (CID 164931158) is 17-(4-tert-butyl-2,6-dimethylphenyl)-11-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-6-(trideuteriomethyl)-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaene.

What is the SMILES notation for 17-(4-tert-butyl-2,6-dimethylphenyl)-11-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-6-(trideuteriomethyl)-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaene?

The canonical SMILES for 17-(4-tert-butyl-2,6-dimethylphenyl)-11-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-6-(trideuteriomethyl)-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaene is [2H]C([2H])([2H])c1ccc2c3c(sc2c1)B1c2cc4c(cc2N(c2c(C)cc(C(C)(C)C)cc2C)c2cc(C)cc(c21)N3c1ccc(C(C)(C)C)cc1)C(C)(C)CCC4(C)C.

What is the InChIKey of 17-(4-tert-butyl-2,6-dimethylphenyl)-11-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-6-(trideuteriomethyl)-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaene?

The InChIKey is NPOYNFQYLBUFPI-FIBGUPNXSA-N. The full InChI is InChI=1S/C52H59BN2S/c1-30-15-20-37-44(25-30)56-48-47(37)54(36-18-16-34(17-19-36)49(5,6)7)42-23-31(2)24-43-45(42)53(48)40-28-38-39(52(13,14)22-21-51(38,11)12)29-41(40)55(43)46-32(3)26-35(27-33(46)4)50(8,9)10/h15-20,23-29H,21-22H2,1-14H3/i1D3.

What are the key properties of 17-(4-tert-butyl-2,6-dimethylphenyl)-11-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-6-(trideuteriomethyl)-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaene?

17-(4-tert-butyl-2,6-dimethylphenyl)-11-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-6-(trideuteriomethyl)-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaene has a molecular weight of 757.96 g/mol, XLogP of 13.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 17-(4-tert-butyl-2,6-dimethylphenyl)-11-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-6-(trideuteriomethyl)-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaene is sourced from PubChem (CID 164931158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).