25-tert-butyl-21-(4-tert-butylphenyl)-7,7,10,10,18-pentamethyl-15-(3-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),12,16,18,20(28),22(27),23,25-decaene

C55H57BN2S — CID 167371186

About 25-tert-butyl-21-(4-tert-butylphenyl)-7,7,10,10,18-pentamethyl-15-(3-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),12,16,18,20(28),22(27),23,25-decaene

25-tert-butyl-21-(4-tert-butylphenyl)-7,7,10,10,18-pentamethyl-15-(3-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),12,16,18,20(28),22(27),23,25-decaene (PubChem CID 167371186) has the molecular formula C55H57BN2S and a molecular weight of 788.95 g/mol. Its IUPAC name is 25-tert-butyl-21-(4-tert-butylphenyl)-7,7,10,10,18-pentamethyl-15-(3-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),12,16,18,20(28),22(27),23,25-decaene.

Molecular Properties

• Compound Name: 25-tert-butyl-21-(4-tert-butylphenyl)-7,7,10,10,18-pentamethyl-15-(3-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),12,16,18,20(28),22(27),23,25-decaene
• PubChem CID: 167371186
• Molecular Formula: C55H57BN2S
• Molecular Weight: 788.95 g/mol
• Exact Mass: 788.43
• IUPAC Name: 25-tert-butyl-21-(4-tert-butylphenyl)-7,7,10,10,18-pentamethyl-15-(3-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),12,16,18,20(28),22(27),23,25-decaene
• SMILES: Cc1cc2c3c(c1)N(c1cccc(-c4ccccc4)c1)c1c(sc4cc5c(cc14)C(C)(C)CCC5(C)C)B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C55H57BN2S/c1-34-28-46-49-47(29-34)58(40-19-15-18-36(30-40)35-16-13-12-14-17-35)50-41-32-42-43(55(10,11)27-26-54(42,8)9)33-48(41)59-51(50)56(49)44-31-38(53(5,6)7)22-25-45(44)57(46)39-23-20-37(21-24-39)52(2,3)4/h12-25,28-33H,26-27H2,1-11H3
• InChIKey: HTECHVRWJCDJTN-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 25-tert-butyl-21-(4-tert-butylphenyl)-7,7,10,10,18-pentamethyl-15-(3-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),12,16,18,20(28),22(27),23,25-decaene?

The IUPAC name of 25-tert-butyl-21-(4-tert-butylphenyl)-7,7,10,10,18-pentamethyl-15-(3-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),12,16,18,20(28),22(27),23,25-decaene (CID 167371186) is 25-tert-butyl-21-(4-tert-butylphenyl)-7,7,10,10,18-pentamethyl-15-(3-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),12,16,18,20(28),22(27),23,25-decaene.

What is the SMILES notation for 25-tert-butyl-21-(4-tert-butylphenyl)-7,7,10,10,18-pentamethyl-15-(3-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),12,16,18,20(28),22(27),23,25-decaene?

The canonical SMILES for 25-tert-butyl-21-(4-tert-butylphenyl)-7,7,10,10,18-pentamethyl-15-(3-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),12,16,18,20(28),22(27),23,25-decaene is Cc1cc2c3c(c1)N(c1cccc(-c4ccccc4)c1)c1c(sc4cc5c(cc14)C(C)(C)CCC5(C)C)B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 25-tert-butyl-21-(4-tert-butylphenyl)-7,7,10,10,18-pentamethyl-15-(3-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),12,16,18,20(28),22(27),23,25-decaene?

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

What are the key properties of 25-tert-butyl-21-(4-tert-butylphenyl)-7,7,10,10,18-pentamethyl-15-(3-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),12,16,18,20(28),22(27),23,25-decaene?

25-tert-butyl-21-(4-tert-butylphenyl)-7,7,10,10,18-pentamethyl-15-(3-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),12,16,18,20(28),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 25-tert-butyl-21-(4-tert-butylphenyl)-7,7,10,10,18-pentamethyl-15-(3-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),12,16,18,20(28),22(27),23,25-decaene is sourced from PubChem (CID 167371186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).