18,22-bis(2-dibenzofuran-4-ylphenyl)-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-thia-18,22,28-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),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine

C96H61B2N5O2S — CID 165029648

About 18,22-bis(2-dibenzofuran-4-ylphenyl)-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-thia-18,22,28-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),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine

18,22-bis(2-dibenzofuran-4-ylphenyl)-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-thia-18,22,28-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),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine (PubChem CID 165029648) has the molecular formula C96H61B2N5O2S and a molecular weight of 1370.27 g/mol. Its IUPAC name is 18,22-bis(2-dibenzofuran-4-ylphenyl)-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-thia-18,22,28-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),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine.

Molecular Properties

• Compound Name: 18,22-bis(2-dibenzofuran-4-ylphenyl)-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-thia-18,22,28-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),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
• PubChem CID: 165029648
• Molecular Formula: C96H61B2N5O2S
• Molecular Weight: 1370.27 g/mol
• Exact Mass: 1369.47
• IUPAC Name: 18,22-bis(2-dibenzofuran-4-ylphenyl)-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-thia-18,22,28-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),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
• SMILES: c1ccc(N(c2ccccc2)c2cc3c4c(c2)N(c2ccccc2-c2cccc5c2oc2ccccc25)c2cc5c(cc2B4c2ccccc2S3)B2c3ccccc3N(c3ccccc3)c3cc(N(c4ccccc4)c4ccccc4)cc(c32)N5c2ccccc2-c2cccc3c2oc2ccccc23)cc1
• InChI: InChI=1S/C96H61B2N5O2S/c1-6-30-62(31-7-1)99(63-32-8-2-9-33-63)67-56-86-93-87(57-67)102(81-50-22-16-40-69(81)73-44-28-46-75-71-42-18-25-53-89(71)104-95(73)75)84-61-85-80(60-79(84)97(93)77-48-20-24-52-83(77)101(86)66-38-14-5-15-39-66)98-78-49-21-27-55-91(78)106-92-59-68(100(64-34-10-3-11-35-64)65-36-12-4-13-37-65)58-88(94(92)98)103(85)82-51-23-17-41-70(82)74-45-29-47-76-72-43-19-26-54-90(72)105-96(74)76/h1-61H
• InChIKey: JTMKEPGMPKZFGA-UHFFFAOYSA-N
• XLogP: 22.61
• TPSA: 42.48 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1370.27
LogP ≤ 5	22.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18,22-bis(2-dibenzofuran-4-ylphenyl)-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-thia-18,22,28-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),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine?

The IUPAC name of 18,22-bis(2-dibenzofuran-4-ylphenyl)-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-thia-18,22,28-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),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine (CID 165029648) is 18,22-bis(2-dibenzofuran-4-ylphenyl)-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-thia-18,22,28-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),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine.

What is the SMILES notation for 18,22-bis(2-dibenzofuran-4-ylphenyl)-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-thia-18,22,28-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),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine?

The canonical SMILES for 18,22-bis(2-dibenzofuran-4-ylphenyl)-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-thia-18,22,28-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),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine is c1ccc(N(c2ccccc2)c2cc3c4c(c2)N(c2ccccc2-c2cccc5c2oc2ccccc25)c2cc5c(cc2B4c2ccccc2S3)B2c3ccccc3N(c3ccccc3)c3cc(N(c4ccccc4)c4ccccc4)cc(c32)N5c2ccccc2-c2cccc3c2oc2ccccc23)cc1.

What is the InChIKey of 18,22-bis(2-dibenzofuran-4-ylphenyl)-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-thia-18,22,28-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),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine?

The InChIKey is JTMKEPGMPKZFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H61B2N5O2S/c1-6-30-62(31-7-1)99(63-32-8-2-9-33-63)67-56-86-93-87(57-67)102(81-50-22-16-40-69(81)73-44-28-46-75-71-42-18-25-53-89(71)104-95(73)75)84-61-85-80(60-79(84)97(93)77-48-20-24-52-83(77)101(86)66-38-14-5-15-39-66)98-78-49-21-27-55-91(78)106-92-59-68(100(64-34-10-3-11-35-64)65-36-12-4-13-37-65)58-88(94(92)98)103(85)82-51-23-17-41-70(82)74-45-29-47-76-72-43-19-26-54-90(72)105-96(74)76/h1-61H.

What are the key properties of 18,22-bis(2-dibenzofuran-4-ylphenyl)-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-thia-18,22,28-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),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine?

18,22-bis(2-dibenzofuran-4-ylphenyl)-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-thia-18,22,28-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),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine has a molecular weight of 1370.27 g/mol, XLogP of 22.61, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 18,22-bis(2-dibenzofuran-4-ylphenyl)-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-thia-18,22,28-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),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine is sourced from PubChem (CID 165029648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).