22-(4-tert-butyl-2-methylphenyl)-2-(4-phenylphenyl)-26-thia-2,22-diaza-1-boranonacyclo[19.14.1.03,12.06,11.013,36.014,19.023,35.025,33.027,32]hexatriaconta-3(12),4,6,8,10,13(36),14,16,18,20,23,25(33),27,29,31,34-hexadecaene

C55H41BN2S — CID 174132907

About 22-(4-tert-butyl-2-methylphenyl)-2-(4-phenylphenyl)-26-thia-2,22-diaza-1-boranonacyclo[19.14.1.03,12.06,11.013,36.014,19.023,35.025,33.027,32]hexatriaconta-3(12),4,6,8,10,13(36),14,16,18,20,23,25(33),27,29,31,34-hexadecaene

22-(4-tert-butyl-2-methylphenyl)-2-(4-phenylphenyl)-26-thia-2,22-diaza-1-boranonacyclo[19.14.1.03,12.06,11.013,36.014,19.023,35.025,33.027,32]hexatriaconta-3(12),4,6,8,10,13(36),14,16,18,20,23,25(33),27,29,31,34-hexadecaene (PubChem CID 174132907) has the molecular formula C55H41BN2S and a molecular weight of 772.83 g/mol. Its IUPAC name is 22-(4-tert-butyl-2-methylphenyl)-2-(4-phenylphenyl)-26-thia-2,22-diaza-1-boranonacyclo[19.14.1.03,12.06,11.013,36.014,19.023,35.025,33.027,32]hexatriaconta-3(12),4,6,8,10,13(36),14,16,18,20,23,25(33),27,29,31,34-hexadecaene.

Molecular Properties

• Compound Name: 22-(4-tert-butyl-2-methylphenyl)-2-(4-phenylphenyl)-26-thia-2,22-diaza-1-boranonacyclo[19.14.1.03,12.06,11.013,36.014,19.023,35.025,33.027,32]hexatriaconta-3(12),4,6,8,10,13(36),14,16,18,20,23,25(33),27,29,31,34-hexadecaene
• PubChem CID: 174132907
• Molecular Formula: C55H41BN2S
• Molecular Weight: 772.83 g/mol
• Exact Mass: 772.31
• IUPAC Name: 22-(4-tert-butyl-2-methylphenyl)-2-(4-phenylphenyl)-26-thia-2,22-diaza-1-boranonacyclo[19.14.1.03,12.06,11.013,36.014,19.023,35.025,33.027,32]hexatriaconta-3(12),4,6,8,10,13(36),14,16,18,20,23,25(33),27,29,31,34-hexadecaene
• SMILES: Cc1cc(C(C)(C)C)ccc1N1c2cc3sc4ccccc4c3cc2B2c3c1cc1ccccc1c3-c1c(ccc3ccccc13)N2c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C55H41BN2S/c1-34-30-39(55(2,3)4)25-29-46(34)57-48-33-51-44(43-20-12-13-21-50(43)59-51)32-45(48)56-54-49(57)31-38-17-9-11-19-42(38)53(54)52-41-18-10-8-16-37(41)24-28-47(52)58(56)40-26-22-36(23-27-40)35-14-6-5-7-15-35/h5-33H,1-4H3
• InChIKey: ARJNNDFLUPGQFW-UHFFFAOYSA-N
• XLogP: 14.34
• 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	772.83
LogP ≤ 5	14.34
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 22-(4-tert-butyl-2-methylphenyl)-2-(4-phenylphenyl)-26-thia-2,22-diaza-1-boranonacyclo[19.14.1.03,12.06,11.013,36.014,19.023,35.025,33.027,32]hexatriaconta-3(12),4,6,8,10,13(36),14,16,18,20,23,25(33),27,29,31,34-hexadecaene?

The IUPAC name of 22-(4-tert-butyl-2-methylphenyl)-2-(4-phenylphenyl)-26-thia-2,22-diaza-1-boranonacyclo[19.14.1.03,12.06,11.013,36.014,19.023,35.025,33.027,32]hexatriaconta-3(12),4,6,8,10,13(36),14,16,18,20,23,25(33),27,29,31,34-hexadecaene (CID 174132907) is 22-(4-tert-butyl-2-methylphenyl)-2-(4-phenylphenyl)-26-thia-2,22-diaza-1-boranonacyclo[19.14.1.03,12.06,11.013,36.014,19.023,35.025,33.027,32]hexatriaconta-3(12),4,6,8,10,13(36),14,16,18,20,23,25(33),27,29,31,34-hexadecaene.

What is the SMILES notation for 22-(4-tert-butyl-2-methylphenyl)-2-(4-phenylphenyl)-26-thia-2,22-diaza-1-boranonacyclo[19.14.1.03,12.06,11.013,36.014,19.023,35.025,33.027,32]hexatriaconta-3(12),4,6,8,10,13(36),14,16,18,20,23,25(33),27,29,31,34-hexadecaene?

The canonical SMILES for 22-(4-tert-butyl-2-methylphenyl)-2-(4-phenylphenyl)-26-thia-2,22-diaza-1-boranonacyclo[19.14.1.03,12.06,11.013,36.014,19.023,35.025,33.027,32]hexatriaconta-3(12),4,6,8,10,13(36),14,16,18,20,23,25(33),27,29,31,34-hexadecaene is Cc1cc(C(C)(C)C)ccc1N1c2cc3sc4ccccc4c3cc2B2c3c1cc1ccccc1c3-c1c(ccc3ccccc13)N2c1ccc(-c2ccccc2)cc1.

What is the InChIKey of 22-(4-tert-butyl-2-methylphenyl)-2-(4-phenylphenyl)-26-thia-2,22-diaza-1-boranonacyclo[19.14.1.03,12.06,11.013,36.014,19.023,35.025,33.027,32]hexatriaconta-3(12),4,6,8,10,13(36),14,16,18,20,23,25(33),27,29,31,34-hexadecaene?

The InChIKey is ARJNNDFLUPGQFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H41BN2S/c1-34-30-39(55(2,3)4)25-29-46(34)57-48-33-51-44(43-20-12-13-21-50(43)59-51)32-45(48)56-54-49(57)31-38-17-9-11-19-42(38)53(54)52-41-18-10-8-16-37(41)24-28-47(52)58(56)40-26-22-36(23-27-40)35-14-6-5-7-15-35/h5-33H,1-4H3.

What are the key properties of 22-(4-tert-butyl-2-methylphenyl)-2-(4-phenylphenyl)-26-thia-2,22-diaza-1-boranonacyclo[19.14.1.03,12.06,11.013,36.014,19.023,35.025,33.027,32]hexatriaconta-3(12),4,6,8,10,13(36),14,16,18,20,23,25(33),27,29,31,34-hexadecaene?

22-(4-tert-butyl-2-methylphenyl)-2-(4-phenylphenyl)-26-thia-2,22-diaza-1-boranonacyclo[19.14.1.03,12.06,11.013,36.014,19.023,35.025,33.027,32]hexatriaconta-3(12),4,6,8,10,13(36),14,16,18,20,23,25(33),27,29,31,34-hexadecaene has a molecular weight of 772.83 g/mol, XLogP of 14.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 22-(4-tert-butyl-2-methylphenyl)-2-(4-phenylphenyl)-26-thia-2,22-diaza-1-boranonacyclo[19.14.1.03,12.06,11.013,36.014,19.023,35.025,33.027,32]hexatriaconta-3(12),4,6,8,10,13(36),14,16,18,20,23,25(33),27,29,31,34-hexadecaene is sourced from PubChem (CID 174132907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).