14,28-ditert-butyl-18,24-bis(4-tert-butylphenyl)-21-methyl-32-thia-14,18,24-triaza-1-boranonacyclo[17.14.1.02,17.04,15.05,13.06,10.023,34.025,33.026,31]tetratriaconta-2,4(15),5(13),6(10),11,16,19(34),20,22,25(33),26(31),27,29-tridecaene

C58H62BN3S — CID 171750709

About 14,28-ditert-butyl-18,24-bis(4-tert-butylphenyl)-21-methyl-32-thia-14,18,24-triaza-1-boranonacyclo[17.14.1.02,17.04,15.05,13.06,10.023,34.025,33.026,31]tetratriaconta-2,4(15),5(13),6(10),11,16,19(34),20,22,25(33),26(31),27,29-tridecaene

14,28-ditert-butyl-18,24-bis(4-tert-butylphenyl)-21-methyl-32-thia-14,18,24-triaza-1-boranonacyclo[17.14.1.02,17.04,15.05,13.06,10.023,34.025,33.026,31]tetratriaconta-2,4(15),5(13),6(10),11,16,19(34),20,22,25(33),26(31),27,29-tridecaene (PubChem CID 171750709) has the molecular formula C58H62BN3S and a molecular weight of 844.03 g/mol. Its IUPAC name is 14,28-ditert-butyl-18,24-bis(4-tert-butylphenyl)-21-methyl-32-thia-14,18,24-triaza-1-boranonacyclo[17.14.1.02,17.04,15.05,13.06,10.023,34.025,33.026,31]tetratriaconta-2,4(15),5(13),6(10),11,16,19(34),20,22,25(33),26(31),27,29-tridecaene.

Molecular Properties

• Compound Name: 14,28-ditert-butyl-18,24-bis(4-tert-butylphenyl)-21-methyl-32-thia-14,18,24-triaza-1-boranonacyclo[17.14.1.02,17.04,15.05,13.06,10.023,34.025,33.026,31]tetratriaconta-2,4(15),5(13),6(10),11,16,19(34),20,22,25(33),26(31),27,29-tridecaene
• PubChem CID: 171750709
• Molecular Formula: C58H62BN3S
• Molecular Weight: 844.03 g/mol
• Exact Mass: 843.48
• IUPAC Name: 14,28-ditert-butyl-18,24-bis(4-tert-butylphenyl)-21-methyl-32-thia-14,18,24-triaza-1-boranonacyclo[17.14.1.02,17.04,15.05,13.06,10.023,34.025,33.026,31]tetratriaconta-2,4(15),5(13),6(10),11,16,19(34),20,22,25(33),26(31),27,29-tridecaene
• SMILES: Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1c(sc4ccc(C(C)(C)C)cc14)B3c1cc3c4c5c(ccc4n(C(C)(C)C)c3cc1N2c1ccc(C(C)(C)C)cc1)CCC5
• InChI: InChI=1S/C58H62BN3S/c1-34-29-48-52-49(30-34)61(40-25-20-37(21-26-40)56(5,6)7)53-43-31-38(57(8,9)10)22-28-50(43)63-54(53)59(52)44-32-42-46(33-47(44)60(48)39-23-18-36(19-24-39)55(2,3)4)62(58(11,12)13)45-27-17-35-15-14-16-41(35)51(42)45/h17-33H,14-16H2,1-13H3
• InChIKey: XKSDJPQZNRWFPU-UHFFFAOYSA-N
• XLogP: 14.54
• TPSA: 11.41 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	844.03
LogP ≤ 5	14.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14,28-ditert-butyl-18,24-bis(4-tert-butylphenyl)-21-methyl-32-thia-14,18,24-triaza-1-boranonacyclo[17.14.1.02,17.04,15.05,13.06,10.023,34.025,33.026,31]tetratriaconta-2,4(15),5(13),6(10),11,16,19(34),20,22,25(33),26(31),27,29-tridecaene?

The IUPAC name of 14,28-ditert-butyl-18,24-bis(4-tert-butylphenyl)-21-methyl-32-thia-14,18,24-triaza-1-boranonacyclo[17.14.1.02,17.04,15.05,13.06,10.023,34.025,33.026,31]tetratriaconta-2,4(15),5(13),6(10),11,16,19(34),20,22,25(33),26(31),27,29-tridecaene (CID 171750709) is 14,28-ditert-butyl-18,24-bis(4-tert-butylphenyl)-21-methyl-32-thia-14,18,24-triaza-1-boranonacyclo[17.14.1.02,17.04,15.05,13.06,10.023,34.025,33.026,31]tetratriaconta-2,4(15),5(13),6(10),11,16,19(34),20,22,25(33),26(31),27,29-tridecaene.

What is the SMILES notation for 14,28-ditert-butyl-18,24-bis(4-tert-butylphenyl)-21-methyl-32-thia-14,18,24-triaza-1-boranonacyclo[17.14.1.02,17.04,15.05,13.06,10.023,34.025,33.026,31]tetratriaconta-2,4(15),5(13),6(10),11,16,19(34),20,22,25(33),26(31),27,29-tridecaene?

The canonical SMILES for 14,28-ditert-butyl-18,24-bis(4-tert-butylphenyl)-21-methyl-32-thia-14,18,24-triaza-1-boranonacyclo[17.14.1.02,17.04,15.05,13.06,10.023,34.025,33.026,31]tetratriaconta-2,4(15),5(13),6(10),11,16,19(34),20,22,25(33),26(31),27,29-tridecaene is Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1c(sc4ccc(C(C)(C)C)cc14)B3c1cc3c4c5c(ccc4n(C(C)(C)C)c3cc1N2c1ccc(C(C)(C)C)cc1)CCC5.

What is the InChIKey of 14,28-ditert-butyl-18,24-bis(4-tert-butylphenyl)-21-methyl-32-thia-14,18,24-triaza-1-boranonacyclo[17.14.1.02,17.04,15.05,13.06,10.023,34.025,33.026,31]tetratriaconta-2,4(15),5(13),6(10),11,16,19(34),20,22,25(33),26(31),27,29-tridecaene?

The InChIKey is XKSDJPQZNRWFPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H62BN3S/c1-34-29-48-52-49(30-34)61(40-25-20-37(21-26-40)56(5,6)7)53-43-31-38(57(8,9)10)22-28-50(43)63-54(53)59(52)44-32-42-46(33-47(44)60(48)39-23-18-36(19-24-39)55(2,3)4)62(58(11,12)13)45-27-17-35-15-14-16-41(35)51(42)45/h17-33H,14-16H2,1-13H3.

What are the key properties of 14,28-ditert-butyl-18,24-bis(4-tert-butylphenyl)-21-methyl-32-thia-14,18,24-triaza-1-boranonacyclo[17.14.1.02,17.04,15.05,13.06,10.023,34.025,33.026,31]tetratriaconta-2,4(15),5(13),6(10),11,16,19(34),20,22,25(33),26(31),27,29-tridecaene?

14,28-ditert-butyl-18,24-bis(4-tert-butylphenyl)-21-methyl-32-thia-14,18,24-triaza-1-boranonacyclo[17.14.1.02,17.04,15.05,13.06,10.023,34.025,33.026,31]tetratriaconta-2,4(15),5(13),6(10),11,16,19(34),20,22,25(33),26(31),27,29-tridecaene has a molecular weight of 844.03 g/mol, XLogP of 14.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 14,28-ditert-butyl-18,24-bis(4-tert-butylphenyl)-21-methyl-32-thia-14,18,24-triaza-1-boranonacyclo[17.14.1.02,17.04,15.05,13.06,10.023,34.025,33.026,31]tetratriaconta-2,4(15),5(13),6(10),11,16,19(34),20,22,25(33),26(31),27,29-tridecaene is sourced from PubChem (CID 171750709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).