28-(2-dibenzofuran-4-ylphenyl)-15-N,15-N,25-N,25-N,18,22-hexakis-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(35),24,26,29,31,33-pentadecaene-15,25-diamine;22-[2-(3,6-diphenylcarbazol-9-yl)phenyl]-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

C180H119B4N11OS2 — CID 165111308

About 28-(2-dibenzofuran-4-ylphenyl)-15-N,15-N,25-N,25-N,18,22-hexakis-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(35),24,26,29,31,33-pentadecaene-15,25-diamine;22-[2-(3,6-diphenylcarbazol-9-yl)phenyl]-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

28-(2-dibenzofuran-4-ylphenyl)-15-N,15-N,25-N,25-N,18,22-hexakis-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(35),24,26,29,31,33-pentadecaene-15,25-diamine;22-[2-(3,6-diphenylcarbazol-9-yl)phenyl]-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 165111308) has the molecular formula C180H119B4N11OS2 and a molecular weight of 2559.39 g/mol. Its IUPAC name is 28-(2-dibenzofuran-4-ylphenyl)-15-N,15-N,25-N,25-N,18,22-hexakis-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(35),24,26,29,31,33-pentadecaene-15,25-diamine;22-[2-(3,6-diphenylcarbazol-9-yl)phenyl]-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: 28-(2-dibenzofuran-4-ylphenyl)-15-N,15-N,25-N,25-N,18,22-hexakis-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(35),24,26,29,31,33-pentadecaene-15,25-diamine;22-[2-(3,6-diphenylcarbazol-9-yl)phenyl]-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: 165111308
• Molecular Formula: C180H119B4N11OS2
• Molecular Weight: 2559.39 g/mol
• Exact Mass: 2557.94
• IUPAC Name: 28-(2-dibenzofuran-4-ylphenyl)-15-N,15-N,25-N,25-N,18,22-hexakis-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(35),24,26,29,31,33-pentadecaene-15,25-diamine;22-[2-(3,6-diphenylcarbazol-9-yl)phenyl]-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(-c2ccc3c(c2)c2cc(-c4ccccc4)ccc2n3-c2ccccc2N2c3cc4c(cc3B3c5ccccc5N(c5ccccc5)c5cc(N(c6ccccc6)c6ccccc6)cc2c53)B2c3ccccc3N(c3ccccc3)c3cc(N(c5ccccc5)c5ccccc5)cc(c32)S4)cc1.c1ccc(N(c2ccccc2)c2cc3c4c(c2)N(c2ccccc2)c2cc5c(cc2B4c2ccccc2S3)B2c3ccccc3N(c3ccccc3-c3cccc4c3oc3ccccc34)c3cc(N(c4ccccc4)c4ccccc4)cc(c32)N5c2ccccc2)cc1
• InChI: InChI=1S/C96H64B2N6S.C84H55B2N5OS/c1-9-31-65(32-10-1)67-53-55-83-77(57-67)78-58-68(66-33-11-2-12-34-66)54-56-84(78)103(83)87-51-29-30-52-88(87)104-89-64-93-82(98-80-48-26-28-50-86(80)102(74-45-23-8-24-46-74)92-61-76(62-94(105-93)96(92)98)100(71-39-17-5-18-40-71)72-41-19-6-20-42-72)63-81(89)97-79-47-25-27-49-85(79)101(73-43-21-7-22-44-73)90-59-75(60-91(104)95(90)97)99(69-35-13-3-14-36-69)70-37-15-4-16-38-70;1-7-28-56(29-8-1)87(57-30-9-2-10-31-57)62-50-76-82-77(51-62)91(72-46-23-19-40-64(72)66-42-27-43-67-65-41-20-25-48-79(65)92-84(66)67)73-47-24-21-44-68(73)85(82)70-54-71-75(55-74(70)89(76)60-36-15-5-16-37-60)90(61-38-17-6-18-39-61)78-52-63(53-81-83(78)86(71)69-45-22-26-49-80(69)93-81)88(58-32-11-3-12-33-58)59-34-13-4-14-35-59/h1-64H;1-55H
• InChIKey: ZZOIKRVJDYDUHW-UHFFFAOYSA-N
• XLogP: 40.94
• TPSA: 50.47 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 198
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2559.39
LogP ≤ 5	40.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 28-(2-dibenzofuran-4-ylphenyl)-15-N,15-N,25-N,25-N,18,22-hexakis-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(35),24,26,29,31,33-pentadecaene-15,25-diamine;22-[2-(3,6-diphenylcarbazol-9-yl)phenyl]-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 28-(2-dibenzofuran-4-ylphenyl)-15-N,15-N,25-N,25-N,18,22-hexakis-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(35),24,26,29,31,33-pentadecaene-15,25-diamine;22-[2-(3,6-diphenylcarbazol-9-yl)phenyl]-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 165111308) is 28-(2-dibenzofuran-4-ylphenyl)-15-N,15-N,25-N,25-N,18,22-hexakis-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(35),24,26,29,31,33-pentadecaene-15,25-diamine;22-[2-(3,6-diphenylcarbazol-9-yl)phenyl]-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 28-(2-dibenzofuran-4-ylphenyl)-15-N,15-N,25-N,25-N,18,22-hexakis-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(35),24,26,29,31,33-pentadecaene-15,25-diamine;22-[2-(3,6-diphenylcarbazol-9-yl)phenyl]-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 28-(2-dibenzofuran-4-ylphenyl)-15-N,15-N,25-N,25-N,18,22-hexakis-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(35),24,26,29,31,33-pentadecaene-15,25-diamine;22-[2-(3,6-diphenylcarbazol-9-yl)phenyl]-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(-c2ccc3c(c2)c2cc(-c4ccccc4)ccc2n3-c2ccccc2N2c3cc4c(cc3B3c5ccccc5N(c5ccccc5)c5cc(N(c6ccccc6)c6ccccc6)cc2c53)B2c3ccccc3N(c3ccccc3)c3cc(N(c5ccccc5)c5ccccc5)cc(c32)S4)cc1.c1ccc(N(c2ccccc2)c2cc3c4c(c2)N(c2ccccc2)c2cc5c(cc2B4c2ccccc2S3)B2c3ccccc3N(c3ccccc3-c3cccc4c3oc3ccccc34)c3cc(N(c4ccccc4)c4ccccc4)cc(c32)N5c2ccccc2)cc1.

What is the InChIKey of 28-(2-dibenzofuran-4-ylphenyl)-15-N,15-N,25-N,25-N,18,22-hexakis-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(35),24,26,29,31,33-pentadecaene-15,25-diamine;22-[2-(3,6-diphenylcarbazol-9-yl)phenyl]-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 ZZOIKRVJDYDUHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H64B2N6S.C84H55B2N5OS/c1-9-31-65(32-10-1)67-53-55-83-77(57-67)78-58-68(66-33-11-2-12-34-66)54-56-84(78)103(83)87-51-29-30-52-88(87)104-89-64-93-82(98-80-48-26-28-50-86(80)102(74-45-23-8-24-46-74)92-61-76(62-94(105-93)96(92)98)100(71-39-17-5-18-40-71)72-41-19-6-20-42-72)63-81(89)97-79-47-25-27-49-85(79)101(73-43-21-7-22-44-73)90-59-75(60-91(104)95(90)97)99(69-35-13-3-14-36-69)70-37-15-4-16-38-70;1-7-28-56(29-8-1)87(57-30-9-2-10-31-57)62-50-76-82-77(51-62)91(72-46-23-19-40-64(72)66-42-27-43-67-65-41-20-25-48-79(65)92-84(66)67)73-47-24-21-44-68(73)85(82)70-54-71-75(55-74(70)89(76)60-36-15-5-16-37-60)90(61-38-17-6-18-39-61)78-52-63(53-81-83(78)86(71)69-45-22-26-49-80(69)93-81)88(58-32-11-3-12-33-58)59-34-13-4-14-35-59/h1-64H;1-55H.

What are the key properties of 28-(2-dibenzofuran-4-ylphenyl)-15-N,15-N,25-N,25-N,18,22-hexakis-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(35),24,26,29,31,33-pentadecaene-15,25-diamine;22-[2-(3,6-diphenylcarbazol-9-yl)phenyl]-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?

28-(2-dibenzofuran-4-ylphenyl)-15-N,15-N,25-N,25-N,18,22-hexakis-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(35),24,26,29,31,33-pentadecaene-15,25-diamine;22-[2-(3,6-diphenylcarbazol-9-yl)phenyl]-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 2559.39 g/mol, XLogP of 40.94, 22 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 28-(2-dibenzofuran-4-ylphenyl)-15-N,15-N,25-N,25-N,18,22-hexakis-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(35),24,26,29,31,33-pentadecaene-15,25-diamine;22-[2-(3,6-diphenylcarbazol-9-yl)phenyl]-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 165111308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).