18-dibenzofuran-4-yl-15-N,15-N,25-N,25-N,12,22,28-heptakis-phenyl-12,14,18,22,28-pentaza-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

C83H55B2N7O — CID 169021224

About 18-dibenzofuran-4-yl-15-N,15-N,25-N,25-N,12,22,28-heptakis-phenyl-12,14,18,22,28-pentaza-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

18-dibenzofuran-4-yl-15-N,15-N,25-N,25-N,12,22,28-heptakis-phenyl-12,14,18,22,28-pentaza-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 169021224) has the molecular formula C83H55B2N7O and a molecular weight of 1188.03 g/mol. Its IUPAC name is 18-dibenzofuran-4-yl-15-N,15-N,25-N,25-N,12,22,28-heptakis-phenyl-12,14,18,22,28-pentaza-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: 18-dibenzofuran-4-yl-15-N,15-N,25-N,25-N,12,22,28-heptakis-phenyl-12,14,18,22,28-pentaza-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: 169021224
• Molecular Formula: C83H55B2N7O
• Molecular Weight: 1188.03 g/mol
• Exact Mass: 1187.47
• IUPAC Name: 18-dibenzofuran-4-yl-15-N,15-N,25-N,25-N,12,22,28-heptakis-phenyl-12,14,18,22,28-pentaza-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)N(c2ccccc2)c2cc5c(cc2B4c2ccccc2N3c2ccccc2)B2c3ccccc3N(c3ccccc3)c3nc(N(c4ccccc4)c4ccccc4)cc(c32)N5c2cccc3c2oc2ccccc23)cc1
• InChI: InChI=1S/C83H55B2N7O/c1-8-29-56(30-9-1)87(57-31-10-2-11-32-57)63-51-75-80-76(52-63)90(61-39-18-6-19-40-61)73-54-74-69(53-68(73)84(80)66-45-23-25-47-70(66)89(75)60-37-16-5-17-38-60)85-67-46-24-26-48-71(67)91(62-41-20-7-21-42-62)83-81(85)77(92(74)72-49-28-44-65-64-43-22-27-50-78(64)93-82(65)72)55-79(86-83)88(58-33-12-3-13-34-58)59-35-14-4-15-36-59/h1-55H
• InChIKey: BFRVRMNYKUNTMS-UHFFFAOYSA-N
• XLogP: 18.09
• TPSA: 45.47 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1188.03
LogP ≤ 5	18.09
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-dibenzofuran-4-yl-15-N,15-N,25-N,25-N,12,22,28-heptakis-phenyl-12,14,18,22,28-pentaza-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 18-dibenzofuran-4-yl-15-N,15-N,25-N,25-N,12,22,28-heptakis-phenyl-12,14,18,22,28-pentaza-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 169021224) is 18-dibenzofuran-4-yl-15-N,15-N,25-N,25-N,12,22,28-heptakis-phenyl-12,14,18,22,28-pentaza-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 18-dibenzofuran-4-yl-15-N,15-N,25-N,25-N,12,22,28-heptakis-phenyl-12,14,18,22,28-pentaza-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 18-dibenzofuran-4-yl-15-N,15-N,25-N,25-N,12,22,28-heptakis-phenyl-12,14,18,22,28-pentaza-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)N(c2ccccc2)c2cc5c(cc2B4c2ccccc2N3c2ccccc2)B2c3ccccc3N(c3ccccc3)c3nc(N(c4ccccc4)c4ccccc4)cc(c32)N5c2cccc3c2oc2ccccc23)cc1.

What is the InChIKey of 18-dibenzofuran-4-yl-15-N,15-N,25-N,25-N,12,22,28-heptakis-phenyl-12,14,18,22,28-pentaza-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 BFRVRMNYKUNTMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H55B2N7O/c1-8-29-56(30-9-1)87(57-31-10-2-11-32-57)63-51-75-80-76(52-63)90(61-39-18-6-19-40-61)73-54-74-69(53-68(73)84(80)66-45-23-25-47-70(66)89(75)60-37-16-5-17-38-60)85-67-46-24-26-48-71(67)91(62-41-20-7-21-42-62)83-81(85)77(92(74)72-49-28-44-65-64-43-22-27-50-78(64)93-82(65)72)55-79(86-83)88(58-33-12-3-13-34-58)59-35-14-4-15-36-59/h1-55H.

What are the key properties of 18-dibenzofuran-4-yl-15-N,15-N,25-N,25-N,12,22,28-heptakis-phenyl-12,14,18,22,28-pentaza-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?

18-dibenzofuran-4-yl-15-N,15-N,25-N,25-N,12,22,28-heptakis-phenyl-12,14,18,22,28-pentaza-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 1188.03 g/mol, XLogP of 18.09, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 18-dibenzofuran-4-yl-15-N,15-N,25-N,25-N,12,22,28-heptakis-phenyl-12,14,18,22,28-pentaza-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 169021224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).