22-dibenzofuran-4-yl-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-oxa-18-thia-22,28-diaza-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

C72H46B2N4O2S — CID 164832941

About 22-dibenzofuran-4-yl-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-oxa-18-thia-22,28-diaza-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-dibenzofuran-4-yl-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-oxa-18-thia-22,28-diaza-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 164832941) has the molecular formula C72H46B2N4O2S and a molecular weight of 1052.88 g/mol. Its IUPAC name is 22-dibenzofuran-4-yl-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-oxa-18-thia-22,28-diaza-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-dibenzofuran-4-yl-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-oxa-18-thia-22,28-diaza-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: 164832941
• Molecular Formula: C72H46B2N4O2S
• Molecular Weight: 1052.88 g/mol
• Exact Mass: 1052.35
• IUPAC Name: 22-dibenzofuran-4-yl-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-oxa-18-thia-22,28-diaza-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(N(c2ccccc2)c2cc3c4c(c2)Sc2cc5c(cc2B4c2ccccc2O3)B2c3ccccc3N(c3ccccc3)c3cc(N(c4ccccc4)c4ccccc4)cc(c32)N5c2cccc3c2oc2ccccc23)cc1
• InChI: InChI=1S/C72H46B2N4O2S/c1-6-23-47(24-7-1)75(48-25-8-2-9-26-48)52-41-63-70-64(42-52)78(61-38-22-34-55-54-33-16-20-39-65(54)80-72(55)61)62-46-68-59(45-58(62)73(70)56-35-17-19-37-60(56)77(63)51-31-14-5-15-32-51)74-57-36-18-21-40-66(57)79-67-43-53(44-69(81-68)71(67)74)76(49-27-10-3-11-28-49)50-29-12-4-13-30-50/h1-46H
• InChIKey: NGAJQMFMAUJYRT-UHFFFAOYSA-N
• XLogP: 15.69
• TPSA: 35.33 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1052.88
LogP ≤ 5	15.69
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-dibenzofuran-4-yl-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-oxa-18-thia-22,28-diaza-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-dibenzofuran-4-yl-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-oxa-18-thia-22,28-diaza-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 164832941) is 22-dibenzofuran-4-yl-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-oxa-18-thia-22,28-diaza-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-dibenzofuran-4-yl-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-oxa-18-thia-22,28-diaza-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-dibenzofuran-4-yl-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-oxa-18-thia-22,28-diaza-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(N(c2ccccc2)c2cc3c4c(c2)Sc2cc5c(cc2B4c2ccccc2O3)B2c3ccccc3N(c3ccccc3)c3cc(N(c4ccccc4)c4ccccc4)cc(c32)N5c2cccc3c2oc2ccccc23)cc1.

What is the InChIKey of 22-dibenzofuran-4-yl-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-oxa-18-thia-22,28-diaza-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 NGAJQMFMAUJYRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H46B2N4O2S/c1-6-23-47(24-7-1)75(48-25-8-2-9-26-48)52-41-63-70-64(42-52)78(61-38-22-34-55-54-33-16-20-39-65(54)80-72(55)61)62-46-68-59(45-58(62)73(70)56-35-17-19-37-60(56)77(63)51-31-14-5-15-32-51)74-57-36-18-21-40-66(57)79-67-43-53(44-69(81-68)71(67)74)76(49-27-10-3-11-28-49)50-29-12-4-13-30-50/h1-46H.

What are the key properties of 22-dibenzofuran-4-yl-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-oxa-18-thia-22,28-diaza-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-dibenzofuran-4-yl-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-oxa-18-thia-22,28-diaza-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 1052.88 g/mol, XLogP of 15.69, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 22-dibenzofuran-4-yl-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-oxa-18-thia-22,28-diaza-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 164832941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).