29-tert-butyl-19,25-bis(4-tert-butylphenyl)-7,14-diphenyl-3-thia-7,14,19,25-tetraza-1-boraoctacyclo[18.11.1.02,18.04,17.06,15.08,13.024,32.026,31]dotriaconta-2(18),4,6(15),8,10,12,16,20,22,24(32),26(31),27,29-tridecaene

C62H57BN4S — CID 168794338

About 29-tert-butyl-19,25-bis(4-tert-butylphenyl)-7,14-diphenyl-3-thia-7,14,19,25-tetraza-1-boraoctacyclo[18.11.1.02,18.04,17.06,15.08,13.024,32.026,31]dotriaconta-2(18),4,6(15),8,10,12,16,20,22,24(32),26(31),27,29-tridecaene

29-tert-butyl-19,25-bis(4-tert-butylphenyl)-7,14-diphenyl-3-thia-7,14,19,25-tetraza-1-boraoctacyclo[18.11.1.02,18.04,17.06,15.08,13.024,32.026,31]dotriaconta-2(18),4,6(15),8,10,12,16,20,22,24(32),26(31),27,29-tridecaene (PubChem CID 168794338) has the molecular formula C62H57BN4S and a molecular weight of 901.05 g/mol. Its IUPAC name is 29-tert-butyl-19,25-bis(4-tert-butylphenyl)-7,14-diphenyl-3-thia-7,14,19,25-tetraza-1-boraoctacyclo[18.11.1.02,18.04,17.06,15.08,13.024,32.026,31]dotriaconta-2(18),4,6(15),8,10,12,16,20,22,24(32),26(31),27,29-tridecaene.

Molecular Properties

• Compound Name: 29-tert-butyl-19,25-bis(4-tert-butylphenyl)-7,14-diphenyl-3-thia-7,14,19,25-tetraza-1-boraoctacyclo[18.11.1.02,18.04,17.06,15.08,13.024,32.026,31]dotriaconta-2(18),4,6(15),8,10,12,16,20,22,24(32),26(31),27,29-tridecaene
• PubChem CID: 168794338
• Molecular Formula: C62H57BN4S
• Molecular Weight: 901.05 g/mol
• Exact Mass: 900.44
• IUPAC Name: 29-tert-butyl-19,25-bis(4-tert-butylphenyl)-7,14-diphenyl-3-thia-7,14,19,25-tetraza-1-boraoctacyclo[18.11.1.02,18.04,17.06,15.08,13.024,32.026,31]dotriaconta-2(18),4,6(15),8,10,12,16,20,22,24(32),26(31),27,29-tridecaene
• SMILES: CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4sc5cc6c(cc5c4N(c4ccc(C(C)(C)C)cc4)c4cccc2c43)N(c2ccccc2)c2ccccc2N6c2ccccc2)cc1
• InChI: InChI=1S/C62H57BN4S/c1-60(2,3)40-27-32-45(33-28-40)64-49-36-31-42(62(7,8)9)37-48(49)63-57-52(64)25-18-26-53(57)67(46-34-29-41(30-35-46)61(4,5)6)58-47-38-54-55(39-56(47)68-59(58)63)66(44-21-14-11-15-22-44)51-24-17-16-23-50(51)65(54)43-19-12-10-13-20-43/h10-39H,1-9H3
• InChIKey: UHUNAJIRSZUHLD-UHFFFAOYSA-N
• XLogP: 16.13
• TPSA: 12.96 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	901.05
LogP ≤ 5	16.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 29-tert-butyl-19,25-bis(4-tert-butylphenyl)-7,14-diphenyl-3-thia-7,14,19,25-tetraza-1-boraoctacyclo[18.11.1.02,18.04,17.06,15.08,13.024,32.026,31]dotriaconta-2(18),4,6(15),8,10,12,16,20,22,24(32),26(31),27,29-tridecaene?

The IUPAC name of 29-tert-butyl-19,25-bis(4-tert-butylphenyl)-7,14-diphenyl-3-thia-7,14,19,25-tetraza-1-boraoctacyclo[18.11.1.02,18.04,17.06,15.08,13.024,32.026,31]dotriaconta-2(18),4,6(15),8,10,12,16,20,22,24(32),26(31),27,29-tridecaene (CID 168794338) is 29-tert-butyl-19,25-bis(4-tert-butylphenyl)-7,14-diphenyl-3-thia-7,14,19,25-tetraza-1-boraoctacyclo[18.11.1.02,18.04,17.06,15.08,13.024,32.026,31]dotriaconta-2(18),4,6(15),8,10,12,16,20,22,24(32),26(31),27,29-tridecaene.

What is the SMILES notation for 29-tert-butyl-19,25-bis(4-tert-butylphenyl)-7,14-diphenyl-3-thia-7,14,19,25-tetraza-1-boraoctacyclo[18.11.1.02,18.04,17.06,15.08,13.024,32.026,31]dotriaconta-2(18),4,6(15),8,10,12,16,20,22,24(32),26(31),27,29-tridecaene?

The canonical SMILES for 29-tert-butyl-19,25-bis(4-tert-butylphenyl)-7,14-diphenyl-3-thia-7,14,19,25-tetraza-1-boraoctacyclo[18.11.1.02,18.04,17.06,15.08,13.024,32.026,31]dotriaconta-2(18),4,6(15),8,10,12,16,20,22,24(32),26(31),27,29-tridecaene is CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4sc5cc6c(cc5c4N(c4ccc(C(C)(C)C)cc4)c4cccc2c43)N(c2ccccc2)c2ccccc2N6c2ccccc2)cc1.

What is the InChIKey of 29-tert-butyl-19,25-bis(4-tert-butylphenyl)-7,14-diphenyl-3-thia-7,14,19,25-tetraza-1-boraoctacyclo[18.11.1.02,18.04,17.06,15.08,13.024,32.026,31]dotriaconta-2(18),4,6(15),8,10,12,16,20,22,24(32),26(31),27,29-tridecaene?

The InChIKey is UHUNAJIRSZUHLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H57BN4S/c1-60(2,3)40-27-32-45(33-28-40)64-49-36-31-42(62(7,8)9)37-48(49)63-57-52(64)25-18-26-53(57)67(46-34-29-41(30-35-46)61(4,5)6)58-47-38-54-55(39-56(47)68-59(58)63)66(44-21-14-11-15-22-44)51-24-17-16-23-50(51)65(54)43-19-12-10-13-20-43/h10-39H,1-9H3.

What are the key properties of 29-tert-butyl-19,25-bis(4-tert-butylphenyl)-7,14-diphenyl-3-thia-7,14,19,25-tetraza-1-boraoctacyclo[18.11.1.02,18.04,17.06,15.08,13.024,32.026,31]dotriaconta-2(18),4,6(15),8,10,12,16,20,22,24(32),26(31),27,29-tridecaene?

29-tert-butyl-19,25-bis(4-tert-butylphenyl)-7,14-diphenyl-3-thia-7,14,19,25-tetraza-1-boraoctacyclo[18.11.1.02,18.04,17.06,15.08,13.024,32.026,31]dotriaconta-2(18),4,6(15),8,10,12,16,20,22,24(32),26(31),27,29-tridecaene has a molecular weight of 901.05 g/mol, XLogP of 16.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 29-tert-butyl-19,25-bis(4-tert-butylphenyl)-7,14-diphenyl-3-thia-7,14,19,25-tetraza-1-boraoctacyclo[18.11.1.02,18.04,17.06,15.08,13.024,32.026,31]dotriaconta-2(18),4,6(15),8,10,12,16,20,22,24(32),26(31),27,29-tridecaene is sourced from PubChem (CID 168794338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).