22-(2-methylphenyl)-15-N,15-N,12,28-tetraphenyl-25-N,25-N-bis(4-phenylphenyl)-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

C85H59B2N5S — CID 164958079

About 22-(2-methylphenyl)-15-N,15-N,12,28-tetraphenyl-25-N,25-N-bis(4-phenylphenyl)-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

22-(2-methylphenyl)-15-N,15-N,12,28-tetraphenyl-25-N,25-N-bis(4-phenylphenyl)-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 164958079) has the molecular formula C85H59B2N5S and a molecular weight of 1204.13 g/mol. Its IUPAC name is 22-(2-methylphenyl)-15-N,15-N,12,28-tetraphenyl-25-N,25-N-bis(4-phenylphenyl)-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: 22-(2-methylphenyl)-15-N,15-N,12,28-tetraphenyl-25-N,25-N-bis(4-phenylphenyl)-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: 164958079
• Molecular Formula: C85H59B2N5S
• Molecular Weight: 1204.13 g/mol
• Exact Mass: 1203.47
• IUPAC Name: 22-(2-methylphenyl)-15-N,15-N,12,28-tetraphenyl-25-N,25-N-bis(4-phenylphenyl)-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: Cc1ccccc1N1c2cc3c(cc2B2c4ccccc4N(c4ccccc4)c4cc(N(c5ccc(-c6ccccc6)cc5)c5ccc(-c6ccccc6)cc5)cc1c42)B1c2ccccc2N(c2ccccc2)c2cc(N(c4ccccc4)c4ccccc4)cc(c21)S3
• InChI: InChI=1S/C85H59B2N5S/c1-58-26-20-23-41-75(58)92-78-57-82-74(87-72-40-22-25-43-77(72)91(66-37-18-7-19-38-66)81-54-70(55-83(93-82)85(81)87)88(63-31-12-4-13-32-63)64-33-14-5-15-34-64)56-73(78)86-71-39-21-24-42-76(71)90(65-35-16-6-17-36-65)79-52-69(53-80(92)84(79)86)89(67-48-44-61(45-49-67)59-27-8-2-9-28-59)68-50-46-62(47-51-68)60-29-10-3-11-30-60/h2-57H,1H3
• InChIKey: PASYBBOEJRHOJM-UHFFFAOYSA-N
• XLogP: 19.12
• TPSA: 16.20 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1204.13
LogP ≤ 5	19.12
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 22-(2-methylphenyl)-15-N,15-N,12,28-tetraphenyl-25-N,25-N-bis(4-phenylphenyl)-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 22-(2-methylphenyl)-15-N,15-N,12,28-tetraphenyl-25-N,25-N-bis(4-phenylphenyl)-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 164958079) is 22-(2-methylphenyl)-15-N,15-N,12,28-tetraphenyl-25-N,25-N-bis(4-phenylphenyl)-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 22-(2-methylphenyl)-15-N,15-N,12,28-tetraphenyl-25-N,25-N-bis(4-phenylphenyl)-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 22-(2-methylphenyl)-15-N,15-N,12,28-tetraphenyl-25-N,25-N-bis(4-phenylphenyl)-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 Cc1ccccc1N1c2cc3c(cc2B2c4ccccc4N(c4ccccc4)c4cc(N(c5ccc(-c6ccccc6)cc5)c5ccc(-c6ccccc6)cc5)cc1c42)B1c2ccccc2N(c2ccccc2)c2cc(N(c4ccccc4)c4ccccc4)cc(c21)S3.

What is the InChIKey of 22-(2-methylphenyl)-15-N,15-N,12,28-tetraphenyl-25-N,25-N-bis(4-phenylphenyl)-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 PASYBBOEJRHOJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H59B2N5S/c1-58-26-20-23-41-75(58)92-78-57-82-74(87-72-40-22-25-43-77(72)91(66-37-18-7-19-38-66)81-54-70(55-83(93-82)85(81)87)88(63-31-12-4-13-32-63)64-33-14-5-15-34-64)56-73(78)86-71-39-21-24-42-76(71)90(65-35-16-6-17-36-65)79-52-69(53-80(92)84(79)86)89(67-48-44-61(45-49-67)59-27-8-2-9-28-59)68-50-46-62(47-51-68)60-29-10-3-11-30-60/h2-57H,1H3.

What are the key properties of 22-(2-methylphenyl)-15-N,15-N,12,28-tetraphenyl-25-N,25-N-bis(4-phenylphenyl)-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?

22-(2-methylphenyl)-15-N,15-N,12,28-tetraphenyl-25-N,25-N-bis(4-phenylphenyl)-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 1204.13 g/mol, XLogP of 19.12, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 22-(2-methylphenyl)-15-N,15-N,12,28-tetraphenyl-25-N,25-N-bis(4-phenylphenyl)-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 164958079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).