25-N,28-bis[2-(4-tert-butylphenyl)phenyl]-15-N,15-N,25-N,12,22-pentakis-phenyl-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine

C92H73B2N5S — CID 164937929

About 25-N,28-bis[2-(4-tert-butylphenyl)phenyl]-15-N,15-N,25-N,12,22-pentakis-phenyl-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine

25-N,28-bis[2-(4-tert-butylphenyl)phenyl]-15-N,15-N,25-N,12,22-pentakis-phenyl-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine (PubChem CID 164937929) has the molecular formula C92H73B2N5S and a molecular weight of 1302.32 g/mol. Its IUPAC name is 25-N,28-bis[2-(4-tert-butylphenyl)phenyl]-15-N,15-N,25-N,12,22-pentakis-phenyl-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine.

Molecular Properties

• Compound Name: 25-N,28-bis[2-(4-tert-butylphenyl)phenyl]-15-N,15-N,25-N,12,22-pentakis-phenyl-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine
• PubChem CID: 164937929
• Molecular Formula: C92H73B2N5S
• Molecular Weight: 1302.32 g/mol
• Exact Mass: 1301.58
• IUPAC Name: 25-N,28-bis[2-(4-tert-butylphenyl)phenyl]-15-N,15-N,25-N,12,22-pentakis-phenyl-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine
• SMILES: CC(C)(C)c1ccc(-c2ccccc2N(c2ccccc2)c2cc3c4c(c2)N(c2ccccc2-c2ccc(C(C)(C)C)cc2)c2ccccc2B4c2cc4c(cc2N3c2ccccc2)Sc2cc(N(c3ccccc3)c3ccccc3)cc3c2B4c2ccccc2N3c2ccccc2)cc1
• InChI: InChI=1S/C92H73B2N5S/c1-91(2,3)64-52-48-62(49-53-64)73-40-22-26-44-79(73)96(68-34-16-9-17-35-68)71-56-84-89-85(57-71)99(80-45-27-23-41-74(80)63-50-54-65(55-51-63)92(4,5)6)82-47-29-25-43-76(82)93(89)77-60-78-87(61-83(77)98(84)70-38-20-11-21-39-70)100-88-59-72(95(66-30-12-7-13-31-66)67-32-14-8-15-33-67)58-86-90(88)94(78)75-42-24-28-46-81(75)97(86)69-36-18-10-19-37-69/h7-61H,1-6H3
• InChIKey: YMTYZJFZJICFQL-UHFFFAOYSA-N
• XLogP: 21.40
• TPSA: 16.20 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1302.32
LogP ≤ 5	21.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 25-N,28-bis[2-(4-tert-butylphenyl)phenyl]-15-N,15-N,25-N,12,22-pentakis-phenyl-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine?

The IUPAC name of 25-N,28-bis[2-(4-tert-butylphenyl)phenyl]-15-N,15-N,25-N,12,22-pentakis-phenyl-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine (CID 164937929) is 25-N,28-bis[2-(4-tert-butylphenyl)phenyl]-15-N,15-N,25-N,12,22-pentakis-phenyl-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine.

What is the SMILES notation for 25-N,28-bis[2-(4-tert-butylphenyl)phenyl]-15-N,15-N,25-N,12,22-pentakis-phenyl-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine?

The canonical SMILES for 25-N,28-bis[2-(4-tert-butylphenyl)phenyl]-15-N,15-N,25-N,12,22-pentakis-phenyl-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine is CC(C)(C)c1ccc(-c2ccccc2N(c2ccccc2)c2cc3c4c(c2)N(c2ccccc2-c2ccc(C(C)(C)C)cc2)c2ccccc2B4c2cc4c(cc2N3c2ccccc2)Sc2cc(N(c3ccccc3)c3ccccc3)cc3c2B4c2ccccc2N3c2ccccc2)cc1.

What is the InChIKey of 25-N,28-bis[2-(4-tert-butylphenyl)phenyl]-15-N,15-N,25-N,12,22-pentakis-phenyl-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine?

The InChIKey is YMTYZJFZJICFQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H73B2N5S/c1-91(2,3)64-52-48-62(49-53-64)73-40-22-26-44-79(73)96(68-34-16-9-17-35-68)71-56-84-89-85(57-71)99(80-45-27-23-41-74(80)63-50-54-65(55-51-63)92(4,5)6)82-47-29-25-43-76(82)93(89)77-60-78-87(61-83(77)98(84)70-38-20-11-21-39-70)100-88-59-72(95(66-30-12-7-13-31-66)67-32-14-8-15-33-67)58-86-90(88)94(78)75-42-24-28-46-81(75)97(86)69-36-18-10-19-37-69/h7-61H,1-6H3.

What are the key properties of 25-N,28-bis[2-(4-tert-butylphenyl)phenyl]-15-N,15-N,25-N,12,22-pentakis-phenyl-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine?

25-N,28-bis[2-(4-tert-butylphenyl)phenyl]-15-N,15-N,25-N,12,22-pentakis-phenyl-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine has a molecular weight of 1302.32 g/mol, XLogP of 21.40, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 25-N,28-bis[2-(4-tert-butylphenyl)phenyl]-15-N,15-N,25-N,12,22-pentakis-phenyl-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine is sourced from PubChem (CID 164937929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).