22-(2,9-diphenylcarbazol-3-yl)-15-N,15-N,25-N,25-N,12,28-hexakis-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),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine

C90H60B2N6S — CID 164833228

About 22-(2,9-diphenylcarbazol-3-yl)-15-N,15-N,25-N,25-N,12,28-hexakis-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),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine

22-(2,9-diphenylcarbazol-3-yl)-15-N,15-N,25-N,25-N,12,28-hexakis-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),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine (PubChem CID 164833228) has the molecular formula C90H60B2N6S and a molecular weight of 1279.20 g/mol. Its IUPAC name is 22-(2,9-diphenylcarbazol-3-yl)-15-N,15-N,25-N,25-N,12,28-hexakis-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),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine.

Molecular Properties

• Compound Name: 22-(2,9-diphenylcarbazol-3-yl)-15-N,15-N,25-N,25-N,12,28-hexakis-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),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
• PubChem CID: 164833228
• Molecular Formula: C90H60B2N6S
• Molecular Weight: 1279.20 g/mol
• Exact Mass: 1278.48
• IUPAC Name: 22-(2,9-diphenylcarbazol-3-yl)-15-N,15-N,25-N,25-N,12,28-hexakis-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),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
• SMILES: c1ccc(-c2cc3c(cc2N2c4cc5c(cc4B4c6ccccc6N(c6ccccc6)c6cc(N(c7ccccc7)c7ccccc7)cc2c64)B2c4ccccc4N(c4ccccc4)c4cc(N(c6ccccc6)c6ccccc6)cc(c42)S5)c2ccccc2n3-c2ccccc2)cc1
• InChI: InChI=1S/C90H60B2N6S/c1-9-31-61(32-10-1)72-57-82-73(71-47-25-28-50-78(71)95(82)66-41-19-6-20-42-66)58-81(72)98-83-60-87-77(92-75-49-27-30-52-80(75)97(68-45-23-8-24-46-68)86-55-70(56-88(99-87)90(86)92)94(64-37-15-4-16-38-64)65-39-17-5-18-40-65)59-76(83)91-74-48-26-29-51-79(74)96(67-43-21-7-22-44-67)84-53-69(54-85(98)89(84)91)93(62-33-11-2-12-34-62)63-35-13-3-14-36-63/h1-60H
• InChIKey: ZBJKOJPTKBMTKL-UHFFFAOYSA-N
• XLogP: 20.24
• TPSA: 21.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1279.20
LogP ≤ 5	20.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 22-(2,9-diphenylcarbazol-3-yl)-15-N,15-N,25-N,25-N,12,28-hexakis-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),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine?

The IUPAC name of 22-(2,9-diphenylcarbazol-3-yl)-15-N,15-N,25-N,25-N,12,28-hexakis-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),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine (CID 164833228) is 22-(2,9-diphenylcarbazol-3-yl)-15-N,15-N,25-N,25-N,12,28-hexakis-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),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine.

What is the SMILES notation for 22-(2,9-diphenylcarbazol-3-yl)-15-N,15-N,25-N,25-N,12,28-hexakis-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),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine?

The canonical SMILES for 22-(2,9-diphenylcarbazol-3-yl)-15-N,15-N,25-N,25-N,12,28-hexakis-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),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine is c1ccc(-c2cc3c(cc2N2c4cc5c(cc4B4c6ccccc6N(c6ccccc6)c6cc(N(c7ccccc7)c7ccccc7)cc2c64)B2c4ccccc4N(c4ccccc4)c4cc(N(c6ccccc6)c6ccccc6)cc(c42)S5)c2ccccc2n3-c2ccccc2)cc1.

What is the InChIKey of 22-(2,9-diphenylcarbazol-3-yl)-15-N,15-N,25-N,25-N,12,28-hexakis-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),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine?

The InChIKey is ZBJKOJPTKBMTKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H60B2N6S/c1-9-31-61(32-10-1)72-57-82-73(71-47-25-28-50-78(71)95(82)66-41-19-6-20-42-66)58-81(72)98-83-60-87-77(92-75-49-27-30-52-80(75)97(68-45-23-8-24-46-68)86-55-70(56-88(99-87)90(86)92)94(64-37-15-4-16-38-64)65-39-17-5-18-40-65)59-76(83)91-74-48-26-29-51-79(74)96(67-43-21-7-22-44-67)84-53-69(54-85(98)89(84)91)93(62-33-11-2-12-34-62)63-35-13-3-14-36-63/h1-60H.

What are the key properties of 22-(2,9-diphenylcarbazol-3-yl)-15-N,15-N,25-N,25-N,12,28-hexakis-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),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine?

22-(2,9-diphenylcarbazol-3-yl)-15-N,15-N,25-N,25-N,12,28-hexakis-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),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine has a molecular weight of 1279.20 g/mol, XLogP of 20.24, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 22-(2,9-diphenylcarbazol-3-yl)-15-N,15-N,25-N,25-N,12,28-hexakis-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),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine is sourced from PubChem (CID 164833228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).