12,28-diphenyl-22-(2-phenylphenyl)-15-N,15-N,25-N,25-N-tetrakis(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

C102H69B2N5S — CID 164833044

About 12,28-diphenyl-22-(2-phenylphenyl)-15-N,15-N,25-N,25-N-tetrakis(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

12,28-diphenyl-22-(2-phenylphenyl)-15-N,15-N,25-N,25-N-tetrakis(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 164833044) has the molecular formula C102H69B2N5S and a molecular weight of 1418.40 g/mol. Its IUPAC name is 12,28-diphenyl-22-(2-phenylphenyl)-15-N,15-N,25-N,25-N-tetrakis(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: 12,28-diphenyl-22-(2-phenylphenyl)-15-N,15-N,25-N,25-N-tetrakis(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: 164833044
• Molecular Formula: C102H69B2N5S
• Molecular Weight: 1418.40 g/mol
• Exact Mass: 1417.55
• IUPAC Name: 12,28-diphenyl-22-(2-phenylphenyl)-15-N,15-N,25-N,25-N-tetrakis(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: c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cc4c5c(c3)N(c3ccccc3)c3ccccc3B5c3cc5c(cc3S4)N(c3ccccc3-c3ccccc3)c3cc(N(c4ccc(-c6ccccc6)cc4)c4ccc(-c6ccccc6)cc4)cc4c3B5c3ccccc3N4c3ccccc3)cc2)cc1
• InChI: InChI=1S/C102H69B2N5S/c1-8-28-70(29-9-1)74-48-56-81(57-49-74)105(82-58-50-75(51-59-82)71-30-10-2-11-31-71)85-64-96-101-97(65-85)109(92-45-25-22-42-87(92)78-36-16-5-17-37-78)95-69-99-91(68-90(95)103(101)88-43-23-26-46-93(88)107(96)79-38-18-6-19-39-79)104-89-44-24-27-47-94(89)108(80-40-20-7-21-41-80)98-66-86(67-100(110-99)102(98)104)106(83-60-52-76(53-61-83)72-32-12-3-13-33-72)84-62-54-77(55-63-84)73-34-14-4-15-35-73/h1-69H
• InChIKey: BMNZDKOWARZIRW-UHFFFAOYSA-N
• XLogP: 23.81
• TPSA: 16.20 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1418.40
LogP ≤ 5	23.81
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 12,28-diphenyl-22-(2-phenylphenyl)-15-N,15-N,25-N,25-N-tetrakis(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 12,28-diphenyl-22-(2-phenylphenyl)-15-N,15-N,25-N,25-N-tetrakis(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 164833044) is 12,28-diphenyl-22-(2-phenylphenyl)-15-N,15-N,25-N,25-N-tetrakis(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 12,28-diphenyl-22-(2-phenylphenyl)-15-N,15-N,25-N,25-N-tetrakis(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 12,28-diphenyl-22-(2-phenylphenyl)-15-N,15-N,25-N,25-N-tetrakis(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 c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cc4c5c(c3)N(c3ccccc3)c3ccccc3B5c3cc5c(cc3S4)N(c3ccccc3-c3ccccc3)c3cc(N(c4ccc(-c6ccccc6)cc4)c4ccc(-c6ccccc6)cc4)cc4c3B5c3ccccc3N4c3ccccc3)cc2)cc1.

What is the InChIKey of 12,28-diphenyl-22-(2-phenylphenyl)-15-N,15-N,25-N,25-N-tetrakis(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 BMNZDKOWARZIRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C102H69B2N5S/c1-8-28-70(29-9-1)74-48-56-81(57-49-74)105(82-58-50-75(51-59-82)71-30-10-2-11-31-71)85-64-96-101-97(65-85)109(92-45-25-22-42-87(92)78-36-16-5-17-37-78)95-69-99-91(68-90(95)103(101)88-43-23-26-46-93(88)107(96)79-38-18-6-19-39-79)104-89-44-24-27-47-94(89)108(80-40-20-7-21-41-80)98-66-86(67-100(110-99)102(98)104)106(83-60-52-76(53-61-83)72-32-12-3-13-33-72)84-62-54-77(55-63-84)73-34-14-4-15-35-73/h1-69H.

What are the key properties of 12,28-diphenyl-22-(2-phenylphenyl)-15-N,15-N,25-N,25-N-tetrakis(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?

12,28-diphenyl-22-(2-phenylphenyl)-15-N,15-N,25-N,25-N-tetrakis(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 1418.40 g/mol, XLogP of 23.81, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 12,28-diphenyl-22-(2-phenylphenyl)-15-N,15-N,25-N,25-N-tetrakis(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 164833044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).