14-tert-butyl-17-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-7,21,21,24,24-pentamethyl-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),5,7,12,14,16(28),18,20(25),26-decaene

C59H65BN2S — CID 167384914

About 14-tert-butyl-17-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-7,21,21,24,24-pentamethyl-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),5,7,12,14,16(28),18,20(25),26-decaene

14-tert-butyl-17-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-7,21,21,24,24-pentamethyl-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),5,7,12,14,16(28),18,20(25),26-decaene (PubChem CID 167384914) has the molecular formula C59H65BN2S and a molecular weight of 845.06 g/mol. Its IUPAC name is 14-tert-butyl-17-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-7,21,21,24,24-pentamethyl-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),5,7,12,14,16(28),18,20(25),26-decaene.

Molecular Properties

• Compound Name: 14-tert-butyl-17-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-7,21,21,24,24-pentamethyl-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),5,7,12,14,16(28),18,20(25),26-decaene
• PubChem CID: 167384914
• Molecular Formula: C59H65BN2S
• Molecular Weight: 845.06 g/mol
• Exact Mass: 844.50
• IUPAC Name: 14-tert-butyl-17-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-7,21,21,24,24-pentamethyl-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),5,7,12,14,16(28),18,20(25),26-decaene
• SMILES: Cc1ccc2sc3c(c2c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1cc(C(C)(C)C)cc2c1B3c1cc3c(cc1N2c1ccc(C(C)(C)C)cc1)C(C)(C)CCC3(C)C
• InChI: InChI=1S/C59H65BN2S/c1-36-20-27-51-43(30-36)53-54(63-51)60-46-34-44-45(59(13,14)29-28-58(44,11)12)35-48(46)61(41-24-21-38(22-25-41)55(2,3)4)49-32-40(57(8,9)10)33-50(52(49)60)62(53)47-26-23-39(56(5,6)7)31-42(47)37-18-16-15-17-19-37/h15-27,30-35H,28-29H2,1-14H3
• InChIKey: SISMRTAAOVRHIT-UHFFFAOYSA-N
• XLogP: 15.20
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.06
LogP ≤ 5	15.20
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)-7,21,21,24,24-pentamethyl-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),5,7,12,14,16(28),18,20(25),26-decaene?

The IUPAC name of 14-tert-butyl-17-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-7,21,21,24,24-pentamethyl-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),5,7,12,14,16(28),18,20(25),26-decaene (CID 167384914) is 14-tert-butyl-17-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-7,21,21,24,24-pentamethyl-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),5,7,12,14,16(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)-7,21,21,24,24-pentamethyl-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),5,7,12,14,16(28),18,20(25),26-decaene?

The canonical SMILES for 14-tert-butyl-17-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-7,21,21,24,24-pentamethyl-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),5,7,12,14,16(28),18,20(25),26-decaene is Cc1ccc2sc3c(c2c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1cc(C(C)(C)C)cc2c1B3c1cc3c(cc1N2c1ccc(C(C)(C)C)cc1)C(C)(C)CCC3(C)C.

What is the InChIKey of 14-tert-butyl-17-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-7,21,21,24,24-pentamethyl-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),5,7,12,14,16(28),18,20(25),26-decaene?

The InChIKey is SISMRTAAOVRHIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H65BN2S/c1-36-20-27-51-43(30-36)53-54(63-51)60-46-34-44-45(59(13,14)29-28-58(44,11)12)35-48(46)61(41-24-21-38(22-25-41)55(2,3)4)49-32-40(57(8,9)10)33-50(52(49)60)62(53)47-26-23-39(56(5,6)7)31-42(47)37-18-16-15-17-19-37/h15-27,30-35H,28-29H2,1-14H3.

What are the key properties of 14-tert-butyl-17-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-7,21,21,24,24-pentamethyl-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),5,7,12,14,16(28),18,20(25),26-decaene?

14-tert-butyl-17-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-7,21,21,24,24-pentamethyl-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),5,7,12,14,16(28),18,20(25),26-decaene has a molecular weight of 845.06 g/mol, XLogP of 15.20, 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)-7,21,21,24,24-pentamethyl-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),5,7,12,14,16(28),18,20(25),26-decaene is sourced from PubChem (CID 167384914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).