5,27-ditert-butyl-20-(2-tert-butylphenyl)-9-(4-tert-butylphenyl)-12-thia-9,20-diaza-10-boranonacyclo[23.6.2.12,10.03,8.011,19.013,18.022,32.029,33.021,34]tetratriaconta-1(32),2(34),3(8),4,6,11(19),13,15,17,21,23,25(33),26,28,30-pentadecaene

C58H57BN2S — CID 174109153

About 5,27-ditert-butyl-20-(2-tert-butylphenyl)-9-(4-tert-butylphenyl)-12-thia-9,20-diaza-10-boranonacyclo[23.6.2.12,10.03,8.011,19.013,18.022,32.029,33.021,34]tetratriaconta-1(32),2(34),3(8),4,6,11(19),13,15,17,21,23,25(33),26,28,30-pentadecaene

5,27-ditert-butyl-20-(2-tert-butylphenyl)-9-(4-tert-butylphenyl)-12-thia-9,20-diaza-10-boranonacyclo[23.6.2.12,10.03,8.011,19.013,18.022,32.029,33.021,34]tetratriaconta-1(32),2(34),3(8),4,6,11(19),13,15,17,21,23,25(33),26,28,30-pentadecaene (PubChem CID 174109153) has the molecular formula C58H57BN2S and a molecular weight of 824.99 g/mol. Its IUPAC name is 5,27-ditert-butyl-20-(2-tert-butylphenyl)-9-(4-tert-butylphenyl)-12-thia-9,20-diaza-10-boranonacyclo[23.6.2.12,10.03,8.011,19.013,18.022,32.029,33.021,34]tetratriaconta-1(32),2(34),3(8),4,6,11(19),13,15,17,21,23,25(33),26,28,30-pentadecaene.

Molecular Properties

• Compound Name: 5,27-ditert-butyl-20-(2-tert-butylphenyl)-9-(4-tert-butylphenyl)-12-thia-9,20-diaza-10-boranonacyclo[23.6.2.12,10.03,8.011,19.013,18.022,32.029,33.021,34]tetratriaconta-1(32),2(34),3(8),4,6,11(19),13,15,17,21,23,25(33),26,28,30-pentadecaene
• PubChem CID: 174109153
• Molecular Formula: C58H57BN2S
• Molecular Weight: 824.99 g/mol
• Exact Mass: 824.43
• IUPAC Name: 5,27-ditert-butyl-20-(2-tert-butylphenyl)-9-(4-tert-butylphenyl)-12-thia-9,20-diaza-10-boranonacyclo[23.6.2.12,10.03,8.011,19.013,18.022,32.029,33.021,34]tetratriaconta-1(32),2(34),3(8),4,6,11(19),13,15,17,21,23,25(33),26,28,30-pentadecaene
• SMILES: CC(C)(C)c1ccc(N2B3c4sc5ccccc5c4N(c4ccccc4C(C)(C)C)c4c3c(c3ccc5cc(C(C)(C)C)cc6ccc4c3c56)-c3cc(C(C)(C)C)ccc32)cc1
• InChI: InChI=1S/C58H57BN2S/c1-55(2,3)36-23-26-39(27-24-36)61-45-30-25-37(56(4,5)6)33-43(45)50-41-28-21-34-31-38(57(7,8)9)32-35-22-29-42(49(41)48(34)35)52-51(50)59(61)54-53(40-17-13-16-20-47(40)62-54)60(52)46-19-15-14-18-44(46)58(10,11)12/h13-33H,1-12H3
• InChIKey: ZZIKMFZMYZYETH-UHFFFAOYSA-N
• XLogP: 15.70
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.99
LogP ≤ 5	15.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5,27-ditert-butyl-20-(2-tert-butylphenyl)-9-(4-tert-butylphenyl)-12-thia-9,20-diaza-10-boranonacyclo[23.6.2.12,10.03,8.011,19.013,18.022,32.029,33.021,34]tetratriaconta-1(32),2(34),3(8),4,6,11(19),13,15,17,21,23,25(33),26,28,30-pentadecaene?

The IUPAC name of 5,27-ditert-butyl-20-(2-tert-butylphenyl)-9-(4-tert-butylphenyl)-12-thia-9,20-diaza-10-boranonacyclo[23.6.2.12,10.03,8.011,19.013,18.022,32.029,33.021,34]tetratriaconta-1(32),2(34),3(8),4,6,11(19),13,15,17,21,23,25(33),26,28,30-pentadecaene (CID 174109153) is 5,27-ditert-butyl-20-(2-tert-butylphenyl)-9-(4-tert-butylphenyl)-12-thia-9,20-diaza-10-boranonacyclo[23.6.2.12,10.03,8.011,19.013,18.022,32.029,33.021,34]tetratriaconta-1(32),2(34),3(8),4,6,11(19),13,15,17,21,23,25(33),26,28,30-pentadecaene.

What is the SMILES notation for 5,27-ditert-butyl-20-(2-tert-butylphenyl)-9-(4-tert-butylphenyl)-12-thia-9,20-diaza-10-boranonacyclo[23.6.2.12,10.03,8.011,19.013,18.022,32.029,33.021,34]tetratriaconta-1(32),2(34),3(8),4,6,11(19),13,15,17,21,23,25(33),26,28,30-pentadecaene?

The canonical SMILES for 5,27-ditert-butyl-20-(2-tert-butylphenyl)-9-(4-tert-butylphenyl)-12-thia-9,20-diaza-10-boranonacyclo[23.6.2.12,10.03,8.011,19.013,18.022,32.029,33.021,34]tetratriaconta-1(32),2(34),3(8),4,6,11(19),13,15,17,21,23,25(33),26,28,30-pentadecaene is CC(C)(C)c1ccc(N2B3c4sc5ccccc5c4N(c4ccccc4C(C)(C)C)c4c3c(c3ccc5cc(C(C)(C)C)cc6ccc4c3c56)-c3cc(C(C)(C)C)ccc32)cc1.

What is the InChIKey of 5,27-ditert-butyl-20-(2-tert-butylphenyl)-9-(4-tert-butylphenyl)-12-thia-9,20-diaza-10-boranonacyclo[23.6.2.12,10.03,8.011,19.013,18.022,32.029,33.021,34]tetratriaconta-1(32),2(34),3(8),4,6,11(19),13,15,17,21,23,25(33),26,28,30-pentadecaene?

The InChIKey is ZZIKMFZMYZYETH-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H57BN2S/c1-55(2,3)36-23-26-39(27-24-36)61-45-30-25-37(56(4,5)6)33-43(45)50-41-28-21-34-31-38(57(7,8)9)32-35-22-29-42(49(41)48(34)35)52-51(50)59(61)54-53(40-17-13-16-20-47(40)62-54)60(52)46-19-15-14-18-44(46)58(10,11)12/h13-33H,1-12H3.

What are the key properties of 5,27-ditert-butyl-20-(2-tert-butylphenyl)-9-(4-tert-butylphenyl)-12-thia-9,20-diaza-10-boranonacyclo[23.6.2.12,10.03,8.011,19.013,18.022,32.029,33.021,34]tetratriaconta-1(32),2(34),3(8),4,6,11(19),13,15,17,21,23,25(33),26,28,30-pentadecaene?

5,27-ditert-butyl-20-(2-tert-butylphenyl)-9-(4-tert-butylphenyl)-12-thia-9,20-diaza-10-boranonacyclo[23.6.2.12,10.03,8.011,19.013,18.022,32.029,33.021,34]tetratriaconta-1(32),2(34),3(8),4,6,11(19),13,15,17,21,23,25(33),26,28,30-pentadecaene has a molecular weight of 824.99 g/mol, XLogP of 15.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5,27-ditert-butyl-20-(2-tert-butylphenyl)-9-(4-tert-butylphenyl)-12-thia-9,20-diaza-10-boranonacyclo[23.6.2.12,10.03,8.011,19.013,18.022,32.029,33.021,34]tetratriaconta-1(32),2(34),3(8),4,6,11(19),13,15,17,21,23,25(33),26,28,30-pentadecaene is sourced from PubChem (CID 174109153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).