25-tert-butyl-15,21-bis(4-tert-butylphenyl)-5,5,18-trimethyl-29-thia-15,21-diaza-1-boraoctacyclo[14.14.1.02,14.04,12.06,11.020,31.022,30.023,28]hentriaconta-2,4(12),6,8,10,13,16(31),17,19,22(30),23(28),24,26-tridecaene

C54H55BN2S — CID 174067753

About 25-tert-butyl-15,21-bis(4-tert-butylphenyl)-5,5,18-trimethyl-29-thia-15,21-diaza-1-boraoctacyclo[14.14.1.02,14.04,12.06,11.020,31.022,30.023,28]hentriaconta-2,4(12),6,8,10,13,16(31),17,19,22(30),23(28),24,26-tridecaene

25-tert-butyl-15,21-bis(4-tert-butylphenyl)-5,5,18-trimethyl-29-thia-15,21-diaza-1-boraoctacyclo[14.14.1.02,14.04,12.06,11.020,31.022,30.023,28]hentriaconta-2,4(12),6,8,10,13,16(31),17,19,22(30),23(28),24,26-tridecaene (PubChem CID 174067753) has the molecular formula C54H55BN2S and a molecular weight of 774.93 g/mol. Its IUPAC name is 25-tert-butyl-15,21-bis(4-tert-butylphenyl)-5,5,18-trimethyl-29-thia-15,21-diaza-1-boraoctacyclo[14.14.1.02,14.04,12.06,11.020,31.022,30.023,28]hentriaconta-2,4(12),6,8,10,13,16(31),17,19,22(30),23(28),24,26-tridecaene.

Molecular Properties

• Compound Name: 25-tert-butyl-15,21-bis(4-tert-butylphenyl)-5,5,18-trimethyl-29-thia-15,21-diaza-1-boraoctacyclo[14.14.1.02,14.04,12.06,11.020,31.022,30.023,28]hentriaconta-2,4(12),6,8,10,13,16(31),17,19,22(30),23(28),24,26-tridecaene
• PubChem CID: 174067753
• Molecular Formula: C54H55BN2S
• Molecular Weight: 774.93 g/mol
• Exact Mass: 774.42
• IUPAC Name: 25-tert-butyl-15,21-bis(4-tert-butylphenyl)-5,5,18-trimethyl-29-thia-15,21-diaza-1-boraoctacyclo[14.14.1.02,14.04,12.06,11.020,31.022,30.023,28]hentriaconta-2,4(12),6,8,10,13,16(31),17,19,22(30),23(28),24,26-tridecaene
• SMILES: Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1c(sc4ccc(C(C)(C)C)cc14)B3c1cc3c(cc1N2c1ccc(C(C)(C)C)cc1)-c1ccccc1C3(C)C
• InChI: InChI=1S/C54H55BN2S/c1-32-27-45-48-46(28-32)57(37-24-19-34(20-25-37)52(5,6)7)49-40-29-35(53(8,9)10)21-26-47(40)58-50(49)55(48)43-31-42-39(38-15-13-14-16-41(38)54(42,11)12)30-44(43)56(45)36-22-17-33(18-23-36)51(2,3)4/h13-31H,1-12H3
• InChIKey: BNYCOYKMKPBFSB-UHFFFAOYSA-N
• XLogP: 13.49
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.93
LogP ≤ 5	13.49
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-15,21-bis(4-tert-butylphenyl)-5,5,18-trimethyl-29-thia-15,21-diaza-1-boraoctacyclo[14.14.1.02,14.04,12.06,11.020,31.022,30.023,28]hentriaconta-2,4(12),6,8,10,13,16(31),17,19,22(30),23(28),24,26-tridecaene?

The IUPAC name of 25-tert-butyl-15,21-bis(4-tert-butylphenyl)-5,5,18-trimethyl-29-thia-15,21-diaza-1-boraoctacyclo[14.14.1.02,14.04,12.06,11.020,31.022,30.023,28]hentriaconta-2,4(12),6,8,10,13,16(31),17,19,22(30),23(28),24,26-tridecaene (CID 174067753) is 25-tert-butyl-15,21-bis(4-tert-butylphenyl)-5,5,18-trimethyl-29-thia-15,21-diaza-1-boraoctacyclo[14.14.1.02,14.04,12.06,11.020,31.022,30.023,28]hentriaconta-2,4(12),6,8,10,13,16(31),17,19,22(30),23(28),24,26-tridecaene.

What is the SMILES notation for 25-tert-butyl-15,21-bis(4-tert-butylphenyl)-5,5,18-trimethyl-29-thia-15,21-diaza-1-boraoctacyclo[14.14.1.02,14.04,12.06,11.020,31.022,30.023,28]hentriaconta-2,4(12),6,8,10,13,16(31),17,19,22(30),23(28),24,26-tridecaene?

The canonical SMILES for 25-tert-butyl-15,21-bis(4-tert-butylphenyl)-5,5,18-trimethyl-29-thia-15,21-diaza-1-boraoctacyclo[14.14.1.02,14.04,12.06,11.020,31.022,30.023,28]hentriaconta-2,4(12),6,8,10,13,16(31),17,19,22(30),23(28),24,26-tridecaene is Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1c(sc4ccc(C(C)(C)C)cc14)B3c1cc3c(cc1N2c1ccc(C(C)(C)C)cc1)-c1ccccc1C3(C)C.

What is the InChIKey of 25-tert-butyl-15,21-bis(4-tert-butylphenyl)-5,5,18-trimethyl-29-thia-15,21-diaza-1-boraoctacyclo[14.14.1.02,14.04,12.06,11.020,31.022,30.023,28]hentriaconta-2,4(12),6,8,10,13,16(31),17,19,22(30),23(28),24,26-tridecaene?

The InChIKey is BNYCOYKMKPBFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H55BN2S/c1-32-27-45-48-46(28-32)57(37-24-19-34(20-25-37)52(5,6)7)49-40-29-35(53(8,9)10)21-26-47(40)58-50(49)55(48)43-31-42-39(38-15-13-14-16-41(38)54(42,11)12)30-44(43)56(45)36-22-17-33(18-23-36)51(2,3)4/h13-31H,1-12H3.

What are the key properties of 25-tert-butyl-15,21-bis(4-tert-butylphenyl)-5,5,18-trimethyl-29-thia-15,21-diaza-1-boraoctacyclo[14.14.1.02,14.04,12.06,11.020,31.022,30.023,28]hentriaconta-2,4(12),6,8,10,13,16(31),17,19,22(30),23(28),24,26-tridecaene?

25-tert-butyl-15,21-bis(4-tert-butylphenyl)-5,5,18-trimethyl-29-thia-15,21-diaza-1-boraoctacyclo[14.14.1.02,14.04,12.06,11.020,31.022,30.023,28]hentriaconta-2,4(12),6,8,10,13,16(31),17,19,22(30),23(28),24,26-tridecaene has a molecular weight of 774.93 g/mol, XLogP of 13.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 25-tert-butyl-15,21-bis(4-tert-butylphenyl)-5,5,18-trimethyl-29-thia-15,21-diaza-1-boraoctacyclo[14.14.1.02,14.04,12.06,11.020,31.022,30.023,28]hentriaconta-2,4(12),6,8,10,13,16(31),17,19,22(30),23(28),24,26-tridecaene is sourced from PubChem (CID 174067753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).