18-[2,6-bis(4-propan-2-ylphenyl)phenyl]-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-tetradecaene-15,25-diamine;18-dibenzofuran-4-yl-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-tetradecaene-15,25-diamine

C156H114B4N8O3S2 — CID 167557074

About 18-[2,6-bis(4-propan-2-ylphenyl)phenyl]-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-tetradecaene-15,25-diamine;18-dibenzofuran-4-yl-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-tetradecaene-15,25-diamine

18-[2,6-bis(4-propan-2-ylphenyl)phenyl]-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-tetradecaene-15,25-diamine;18-dibenzofuran-4-yl-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-tetradecaene-15,25-diamine (PubChem CID 167557074) has the molecular formula C156H114B4N8O3S2 and a molecular weight of 2256.06 g/mol. Its IUPAC name is 18-[2,6-bis(4-propan-2-ylphenyl)phenyl]-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-tetradecaene-15,25-diamine;18-dibenzofuran-4-yl-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-tetradecaene-15,25-diamine.

Molecular Properties

• Compound Name: 18-[2,6-bis(4-propan-2-ylphenyl)phenyl]-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-tetradecaene-15,25-diamine;18-dibenzofuran-4-yl-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-tetradecaene-15,25-diamine
• PubChem CID: 167557074
• Molecular Formula: C156H114B4N8O3S2
• Molecular Weight: 2256.06 g/mol
• Exact Mass: 2254.88
• IUPAC Name: 18-[2,6-bis(4-propan-2-ylphenyl)phenyl]-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-tetradecaene-15,25-diamine;18-dibenzofuran-4-yl-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-tetradecaene-15,25-diamine
• SMILES: C1=C2B3c4ccccc4Oc4cc(N(c5ccccc5)c5ccccc5)cc(c43)N(c3cccc4c3oc3ccccc34)C2=CC2Sc3cc(N(c4ccccc4)c4ccccc4)cc4c3B(c3ccccc3N4c3ccccc3)C12.CC(C)c1ccc(-c2cccc(-c3ccc(C(C)C)cc3)c2N2C3=CC4Sc5cc(N(c6ccccc6)c6ccccc6)cc6c5B(c5ccccc5N6c5ccccc5)C4C=C3B3c4ccccc4Oc4cc(N(c5ccccc5)c5ccccc5)cc2c43)cc1
• InChI: InChI=1S/C84H66B2N4OS.C72H48B2N4O2S/c1-55(2)57-41-45-59(46-42-57)68-35-24-36-69(60-47-43-58(44-48-60)56(3)4)84(68)90-75-54-80-73(53-72(75)86-71-38-21-23-40-78(71)91-79-51-66(49-76(90)82(79)86)87(61-25-10-5-11-26-61)62-27-12-6-13-28-62)85-70-37-20-22-39-74(70)89(65-33-18-9-19-34-65)77-50-67(52-81(92-80)83(77)85)88(63-29-14-7-15-30-63)64-31-16-8-17-32-64;1-6-23-47(24-7-1)75(48-25-8-2-9-26-48)52-41-63-70-67(43-52)79-66-40-21-18-36-57(66)74(70)58-45-59-68(46-62(58)78(63)61-38-22-34-55-54-33-16-20-39-65(54)80-72(55)61)81-69-44-53(76(49-27-10-3-11-28-49)50-29-12-4-13-30-50)42-64-71(69)73(59)56-35-17-19-37-60(56)77(64)51-31-14-5-15-32-51/h5-56,73,80H,1-4H3;1-46,59,68H
• InChIKey: DDNLVVJUOXZHJA-UHFFFAOYSA-N
• XLogP: 37.07
• TPSA: 57.52 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 173
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2256.06
LogP ≤ 5	37.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18-[2,6-bis(4-propan-2-ylphenyl)phenyl]-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-tetradecaene-15,25-diamine;18-dibenzofuran-4-yl-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-tetradecaene-15,25-diamine?

The IUPAC name of 18-[2,6-bis(4-propan-2-ylphenyl)phenyl]-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-tetradecaene-15,25-diamine;18-dibenzofuran-4-yl-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-tetradecaene-15,25-diamine (CID 167557074) is 18-[2,6-bis(4-propan-2-ylphenyl)phenyl]-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-tetradecaene-15,25-diamine;18-dibenzofuran-4-yl-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-tetradecaene-15,25-diamine.

What is the SMILES notation for 18-[2,6-bis(4-propan-2-ylphenyl)phenyl]-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-tetradecaene-15,25-diamine;18-dibenzofuran-4-yl-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-tetradecaene-15,25-diamine?

The canonical SMILES for 18-[2,6-bis(4-propan-2-ylphenyl)phenyl]-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-tetradecaene-15,25-diamine;18-dibenzofuran-4-yl-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-tetradecaene-15,25-diamine is C1=C2B3c4ccccc4Oc4cc(N(c5ccccc5)c5ccccc5)cc(c43)N(c3cccc4c3oc3ccccc34)C2=CC2Sc3cc(N(c4ccccc4)c4ccccc4)cc4c3B(c3ccccc3N4c3ccccc3)C12.CC(C)c1ccc(-c2cccc(-c3ccc(C(C)C)cc3)c2N2C3=CC4Sc5cc(N(c6ccccc6)c6ccccc6)cc6c5B(c5ccccc5N6c5ccccc5)C4C=C3B3c4ccccc4Oc4cc(N(c5ccccc5)c5ccccc5)cc2c43)cc1.

What is the InChIKey of 18-[2,6-bis(4-propan-2-ylphenyl)phenyl]-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-tetradecaene-15,25-diamine;18-dibenzofuran-4-yl-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-tetradecaene-15,25-diamine?

The InChIKey is DDNLVVJUOXZHJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H66B2N4OS.C72H48B2N4O2S/c1-55(2)57-41-45-59(46-42-57)68-35-24-36-69(60-47-43-58(44-48-60)56(3)4)84(68)90-75-54-80-73(53-72(75)86-71-38-21-23-40-78(71)91-79-51-66(49-76(90)82(79)86)87(61-25-10-5-11-26-61)62-27-12-6-13-28-62)85-70-37-20-22-39-74(70)89(65-33-18-9-19-34-65)77-50-67(52-81(92-80)83(77)85)88(63-29-14-7-15-30-63)64-31-16-8-17-32-64;1-6-23-47(24-7-1)75(48-25-8-2-9-26-48)52-41-63-70-67(43-52)79-66-40-21-18-36-57(66)74(70)58-45-59-68(46-62(58)78(63)61-38-22-34-55-54-33-16-20-39-65(54)80-72(55)61)81-69-44-53(76(49-27-10-3-11-28-49)50-29-12-4-13-30-50)42-64-71(69)73(59)56-35-17-19-37-60(56)77(64)51-31-14-5-15-32-51/h5-56,73,80H,1-4H3;1-46,59,68H.

What are the key properties of 18-[2,6-bis(4-propan-2-ylphenyl)phenyl]-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-tetradecaene-15,25-diamine;18-dibenzofuran-4-yl-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-tetradecaene-15,25-diamine?

18-[2,6-bis(4-propan-2-ylphenyl)phenyl]-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-tetradecaene-15,25-diamine;18-dibenzofuran-4-yl-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-tetradecaene-15,25-diamine has a molecular weight of 2256.06 g/mol, XLogP of 37.07, 20 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[2,6-bis(4-propan-2-ylphenyl)phenyl]-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-tetradecaene-15,25-diamine;18-dibenzofuran-4-yl-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-tetradecaene-15,25-diamine is sourced from PubChem (CID 167557074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).