15-N,15-N,25-N,25-N-tetrakis(2-methylphenyl)-12,22,28-triphenyl-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),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine

C76H57B2N5S — CID 164786720

About 15-N,15-N,25-N,25-N-tetrakis(2-methylphenyl)-12,22,28-triphenyl-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),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine

15-N,15-N,25-N,25-N-tetrakis(2-methylphenyl)-12,22,28-triphenyl-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),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine (PubChem CID 164786720) has the molecular formula C76H57B2N5S and a molecular weight of 1094.02 g/mol. Its IUPAC name is 15-N,15-N,25-N,25-N-tetrakis(2-methylphenyl)-12,22,28-triphenyl-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),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine.

Molecular Properties

• Compound Name: 15-N,15-N,25-N,25-N-tetrakis(2-methylphenyl)-12,22,28-triphenyl-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),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
• PubChem CID: 164786720
• Molecular Formula: C76H57B2N5S
• Molecular Weight: 1094.02 g/mol
• Exact Mass: 1093.45
• IUPAC Name: 15-N,15-N,25-N,25-N-tetrakis(2-methylphenyl)-12,22,28-triphenyl-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),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
• SMILES: Cc1ccccc1N(c1cc2c3c(c1)N(c1ccccc1)c1ccccc1B3c1cc3c(cc1S2)N(c1ccccc1)c1cc(N(c2ccccc2C)c2ccccc2C)cc2c1B3c1ccccc1N2c1ccccc1)c1ccccc1C
• InChI: InChI=1S/C76H57B2N5S/c1-50-26-14-20-38-63(50)82(64-39-21-15-27-51(64)2)57-44-70-75-71(45-57)81(56-34-12-7-13-35-56)69-49-73-62(48-61(69)77(75)59-36-18-24-42-67(59)79(70)54-30-8-5-9-31-54)78-60-37-19-25-43-68(60)80(55-32-10-6-11-33-55)72-46-58(47-74(84-73)76(72)78)83(65-40-22-16-28-52(65)3)66-41-23-17-29-53(66)4/h5-49H,1-4H3
• InChIKey: BBARQOYQZDZHLT-UHFFFAOYSA-N
• XLogP: 16.71
• TPSA: 16.20 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1094.02
LogP ≤ 5	16.71
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 15-N,15-N,25-N,25-N-tetrakis(2-methylphenyl)-12,22,28-triphenyl-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),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine?

The IUPAC name of 15-N,15-N,25-N,25-N-tetrakis(2-methylphenyl)-12,22,28-triphenyl-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),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine (CID 164786720) is 15-N,15-N,25-N,25-N-tetrakis(2-methylphenyl)-12,22,28-triphenyl-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),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine.

What is the SMILES notation for 15-N,15-N,25-N,25-N-tetrakis(2-methylphenyl)-12,22,28-triphenyl-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),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine?

The canonical SMILES for 15-N,15-N,25-N,25-N-tetrakis(2-methylphenyl)-12,22,28-triphenyl-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),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine is Cc1ccccc1N(c1cc2c3c(c1)N(c1ccccc1)c1ccccc1B3c1cc3c(cc1S2)N(c1ccccc1)c1cc(N(c2ccccc2C)c2ccccc2C)cc2c1B3c1ccccc1N2c1ccccc1)c1ccccc1C.

What is the InChIKey of 15-N,15-N,25-N,25-N-tetrakis(2-methylphenyl)-12,22,28-triphenyl-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),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine?

The InChIKey is BBARQOYQZDZHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H57B2N5S/c1-50-26-14-20-38-63(50)82(64-39-21-15-27-51(64)2)57-44-70-75-71(45-57)81(56-34-12-7-13-35-56)69-49-73-62(48-61(69)77(75)59-36-18-24-42-67(59)79(70)54-30-8-5-9-31-54)78-60-37-19-25-43-68(60)80(55-32-10-6-11-33-55)72-46-58(47-74(84-73)76(72)78)83(65-40-22-16-28-52(65)3)66-41-23-17-29-53(66)4/h5-49H,1-4H3.

What are the key properties of 15-N,15-N,25-N,25-N-tetrakis(2-methylphenyl)-12,22,28-triphenyl-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),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine?

15-N,15-N,25-N,25-N-tetrakis(2-methylphenyl)-12,22,28-triphenyl-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),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine has a molecular weight of 1094.02 g/mol, XLogP of 16.71, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 15-N,15-N,25-N,25-N-tetrakis(2-methylphenyl)-12,22,28-triphenyl-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),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine is sourced from PubChem (CID 164786720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).