14-tert-butyl-17-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-21,21,24,24-tetramethyl-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4,6,8,12,14,16(28),18,20(25),26-decaene

C58H63BN2S — CID 167385930

About 14-tert-butyl-17-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-21,21,24,24-tetramethyl-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4,6,8,12,14,16(28),18,20(25),26-decaene

14-tert-butyl-17-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-21,21,24,24-tetramethyl-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4,6,8,12,14,16(28),18,20(25),26-decaene (PubChem CID 167385930) has the molecular formula C58H63BN2S and a molecular weight of 831.04 g/mol. Its IUPAC name is 14-tert-butyl-17-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-21,21,24,24-tetramethyl-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4,6,8,12,14,16(28),18,20(25),26-decaene.

Molecular Properties

• Compound Name: 14-tert-butyl-17-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-21,21,24,24-tetramethyl-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4,6,8,12,14,16(28),18,20(25),26-decaene
• PubChem CID: 167385930
• Molecular Formula: C58H63BN2S
• Molecular Weight: 831.04 g/mol
• Exact Mass: 830.48
• IUPAC Name: 14-tert-butyl-17-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-21,21,24,24-tetramethyl-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4,6,8,12,14,16(28),18,20(25),26-decaene
• SMILES: CC(C)(C)c1ccc(N2c3cc4c(cc3B3c5sc6ccccc6c5N(c5ccc(C(C)(C)C)cc5-c5ccccc5)c5cc(C(C)(C)C)cc2c53)C(C)(C)CCC4(C)C)cc1
• InChI: InChI=1S/C58H63BN2S/c1-54(2,3)37-23-26-40(27-24-37)60-47-35-44-43(57(10,11)29-30-58(44,12)13)34-45(47)59-51-48(60)32-39(56(7,8)9)33-49(51)61(52-41-21-17-18-22-50(41)62-53(52)59)46-28-25-38(55(4,5)6)31-42(46)36-19-15-14-16-20-36/h14-28,31-35H,29-30H2,1-13H3
• InChIKey: HMKQPCKTYMBTOX-UHFFFAOYSA-N
• XLogP: 14.89
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.04
LogP ≤ 5	14.89
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 14-tert-butyl-17-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-21,21,24,24-tetramethyl-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4,6,8,12,14,16(28),18,20(25),26-decaene?

The IUPAC name of 14-tert-butyl-17-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-21,21,24,24-tetramethyl-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4,6,8,12,14,16(28),18,20(25),26-decaene (CID 167385930) is 14-tert-butyl-17-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-21,21,24,24-tetramethyl-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4,6,8,12,14,16(28),18,20(25),26-decaene.

What is the SMILES notation for 14-tert-butyl-17-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-21,21,24,24-tetramethyl-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4,6,8,12,14,16(28),18,20(25),26-decaene?

The canonical SMILES for 14-tert-butyl-17-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-21,21,24,24-tetramethyl-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4,6,8,12,14,16(28),18,20(25),26-decaene is CC(C)(C)c1ccc(N2c3cc4c(cc3B3c5sc6ccccc6c5N(c5ccc(C(C)(C)C)cc5-c5ccccc5)c5cc(C(C)(C)C)cc2c53)C(C)(C)CCC4(C)C)cc1.

What is the InChIKey of 14-tert-butyl-17-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-21,21,24,24-tetramethyl-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4,6,8,12,14,16(28),18,20(25),26-decaene?

The InChIKey is HMKQPCKTYMBTOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H63BN2S/c1-54(2,3)37-23-26-40(27-24-37)60-47-35-44-43(57(10,11)29-30-58(44,12)13)34-45(47)59-51-48(60)32-39(56(7,8)9)33-49(51)61(52-41-21-17-18-22-50(41)62-53(52)59)46-28-25-38(55(4,5)6)31-42(46)36-19-15-14-16-20-36/h14-28,31-35H,29-30H2,1-13H3.

What are the key properties of 14-tert-butyl-17-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-21,21,24,24-tetramethyl-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4,6,8,12,14,16(28),18,20(25),26-decaene?

14-tert-butyl-17-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-21,21,24,24-tetramethyl-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4,6,8,12,14,16(28),18,20(25),26-decaene has a molecular weight of 831.04 g/mol, XLogP of 14.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 14-tert-butyl-17-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-21,21,24,24-tetramethyl-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4,6,8,12,14,16(28),18,20(25),26-decaene is sourced from PubChem (CID 167385930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).