14-tert-butyl-17-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-20,20,23,23-tetramethyl-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4,6,8,12,14,16(28),18(27),19(24),25-decaene

C58H63BN2S — CID 167384255

About 14-tert-butyl-17-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-20,20,23,23-tetramethyl-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4,6,8,12,14,16(28),18(27),19(24),25-decaene

14-tert-butyl-17-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-20,20,23,23-tetramethyl-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4,6,8,12,14,16(28),18(27),19(24),25-decaene (PubChem CID 167384255) 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)-20,20,23,23-tetramethyl-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4,6,8,12,14,16(28),18(27),19(24),25-decaene.

Molecular Properties

• Compound Name: 14-tert-butyl-17-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-20,20,23,23-tetramethyl-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4,6,8,12,14,16(28),18(27),19(24),25-decaene
• PubChem CID: 167384255
• 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)-20,20,23,23-tetramethyl-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4,6,8,12,14,16(28),18(27),19(24),25-decaene
• SMILES: CC(C)(C)c1ccc(N2c3cc(C(C)(C)C)cc4c3B(c3ccc5c(c32)C(C)(C)CCC5(C)C)c2sc3ccccc3c2N4c2ccc(C(C)(C)C)cc2-c2ccccc2)cc1
• InChI: InChI=1S/C58H63BN2S/c1-54(2,3)37-23-26-40(27-24-37)60-46-34-39(56(7,8)9)35-47-50(46)59(44-29-28-43-49(52(44)60)58(12,13)32-31-57(43,10)11)53-51(41-21-17-18-22-48(41)62-53)61(47)45-30-25-38(55(4,5)6)33-42(45)36-19-15-14-16-20-36/h14-30,33-35H,31-32H2,1-13H3
• InChIKey: KDRXGHDBWPYHRN-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)-20,20,23,23-tetramethyl-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4,6,8,12,14,16(28),18(27),19(24),25-decaene?

The IUPAC name of 14-tert-butyl-17-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-20,20,23,23-tetramethyl-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4,6,8,12,14,16(28),18(27),19(24),25-decaene (CID 167384255) is 14-tert-butyl-17-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-20,20,23,23-tetramethyl-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4,6,8,12,14,16(28),18(27),19(24),25-decaene.

What is the SMILES notation for 14-tert-butyl-17-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-20,20,23,23-tetramethyl-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4,6,8,12,14,16(28),18(27),19(24),25-decaene?

The canonical SMILES for 14-tert-butyl-17-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-20,20,23,23-tetramethyl-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4,6,8,12,14,16(28),18(27),19(24),25-decaene is CC(C)(C)c1ccc(N2c3cc(C(C)(C)C)cc4c3B(c3ccc5c(c32)C(C)(C)CCC5(C)C)c2sc3ccccc3c2N4c2ccc(C(C)(C)C)cc2-c2ccccc2)cc1.

What is the InChIKey of 14-tert-butyl-17-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-20,20,23,23-tetramethyl-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4,6,8,12,14,16(28),18(27),19(24),25-decaene?

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

What are the key properties of 14-tert-butyl-17-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-20,20,23,23-tetramethyl-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4,6,8,12,14,16(28),18(27),19(24),25-decaene?

14-tert-butyl-17-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-20,20,23,23-tetramethyl-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4,6,8,12,14,16(28),18(27),19(24),25-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)-20,20,23,23-tetramethyl-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4,6,8,12,14,16(28),18(27),19(24),25-decaene is sourced from PubChem (CID 167384255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).