24-tert-butyl-15-(4-tert-butylphenyl)-7,7,10,10,18-pentamethyl-21-(2-phenylphenyl)-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(28),17,19,22(27),23,25-decaene

C55H57BN2S — CID 164930985

About 24-tert-butyl-15-(4-tert-butylphenyl)-7,7,10,10,18-pentamethyl-21-(2-phenylphenyl)-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(28),17,19,22(27),23,25-decaene

24-tert-butyl-15-(4-tert-butylphenyl)-7,7,10,10,18-pentamethyl-21-(2-phenylphenyl)-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(28),17,19,22(27),23,25-decaene (PubChem CID 164930985) has the molecular formula C55H57BN2S and a molecular weight of 788.95 g/mol. Its IUPAC name is 24-tert-butyl-15-(4-tert-butylphenyl)-7,7,10,10,18-pentamethyl-21-(2-phenylphenyl)-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(28),17,19,22(27),23,25-decaene.

Molecular Properties

• Compound Name: 24-tert-butyl-15-(4-tert-butylphenyl)-7,7,10,10,18-pentamethyl-21-(2-phenylphenyl)-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(28),17,19,22(27),23,25-decaene
• PubChem CID: 164930985
• Molecular Formula: C55H57BN2S
• Molecular Weight: 788.95 g/mol
• Exact Mass: 788.43
• IUPAC Name: 24-tert-butyl-15-(4-tert-butylphenyl)-7,7,10,10,18-pentamethyl-21-(2-phenylphenyl)-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(28),17,19,22(27),23,25-decaene
• SMILES: Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1c(sc4cc5c(cc14)C(C)(C)CCC5(C)C)B3c1ccc(C(C)(C)C)cc1N2c1ccccc1-c1ccccc1
• InChI: InChI=1S/C55H57BN2S/c1-34-29-46-49-47(30-34)58(44-20-16-15-19-39(44)35-17-13-12-14-18-35)45-31-37(53(5,6)7)23-26-43(45)56(49)51-50(57(46)38-24-21-36(22-25-38)52(2,3)4)40-32-41-42(33-48(40)59-51)55(10,11)28-27-54(41,8)9/h12-26,29-33H,27-28H2,1-11H3
• InChIKey: YYUZSZXSWJABTJ-UHFFFAOYSA-N
• XLogP: 13.90
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.95
LogP ≤ 5	13.90
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 24-tert-butyl-15-(4-tert-butylphenyl)-7,7,10,10,18-pentamethyl-21-(2-phenylphenyl)-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(28),17,19,22(27),23,25-decaene?

The IUPAC name of 24-tert-butyl-15-(4-tert-butylphenyl)-7,7,10,10,18-pentamethyl-21-(2-phenylphenyl)-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(28),17,19,22(27),23,25-decaene (CID 164930985) is 24-tert-butyl-15-(4-tert-butylphenyl)-7,7,10,10,18-pentamethyl-21-(2-phenylphenyl)-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(28),17,19,22(27),23,25-decaene.

What is the SMILES notation for 24-tert-butyl-15-(4-tert-butylphenyl)-7,7,10,10,18-pentamethyl-21-(2-phenylphenyl)-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(28),17,19,22(27),23,25-decaene?

The canonical SMILES for 24-tert-butyl-15-(4-tert-butylphenyl)-7,7,10,10,18-pentamethyl-21-(2-phenylphenyl)-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(28),17,19,22(27),23,25-decaene is Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1c(sc4cc5c(cc14)C(C)(C)CCC5(C)C)B3c1ccc(C(C)(C)C)cc1N2c1ccccc1-c1ccccc1.

What is the InChIKey of 24-tert-butyl-15-(4-tert-butylphenyl)-7,7,10,10,18-pentamethyl-21-(2-phenylphenyl)-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(28),17,19,22(27),23,25-decaene?

The InChIKey is YYUZSZXSWJABTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H57BN2S/c1-34-29-46-49-47(30-34)58(44-20-16-15-19-39(44)35-17-13-12-14-18-35)45-31-37(53(5,6)7)23-26-43(45)56(49)51-50(57(46)38-24-21-36(22-25-38)52(2,3)4)40-32-41-42(33-48(40)59-51)55(10,11)28-27-54(41,8)9/h12-26,29-33H,27-28H2,1-11H3.

What are the key properties of 24-tert-butyl-15-(4-tert-butylphenyl)-7,7,10,10,18-pentamethyl-21-(2-phenylphenyl)-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(28),17,19,22(27),23,25-decaene?

24-tert-butyl-15-(4-tert-butylphenyl)-7,7,10,10,18-pentamethyl-21-(2-phenylphenyl)-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(28),17,19,22(27),23,25-decaene has a molecular weight of 788.95 g/mol, XLogP of 13.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 24-tert-butyl-15-(4-tert-butylphenyl)-7,7,10,10,18-pentamethyl-21-(2-phenylphenyl)-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(28),17,19,22(27),23,25-decaene is sourced from PubChem (CID 164930985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).