15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-22-(3-phenyldibenzofuran-2-yl)-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

C84H55B2N5OS — CID 164832973

About 15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-22-(3-phenyldibenzofuran-2-yl)-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

15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-22-(3-phenyldibenzofuran-2-yl)-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 164832973) has the molecular formula C84H55B2N5OS and a molecular weight of 1204.09 g/mol. Its IUPAC name is 15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-22-(3-phenyldibenzofuran-2-yl)-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: 15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-22-(3-phenyldibenzofuran-2-yl)-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: 164832973
• Molecular Formula: C84H55B2N5OS
• Molecular Weight: 1204.09 g/mol
• Exact Mass: 1203.43
• IUPAC Name: 15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-22-(3-phenyldibenzofuran-2-yl)-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(-c2cc3oc4ccccc4c3cc2N2c3cc4c(cc3B3c5ccccc5N(c5ccccc5)c5cc(N(c6ccccc6)c6ccccc6)cc2c53)B2c3ccccc3N(c3ccccc3)c3cc(N(c5ccccc5)c5ccccc5)cc(c32)S4)cc1
• InChI: InChI=1S/C84H55B2N5OS/c1-8-28-56(29-9-1)66-53-80-67(65-42-22-27-47-79(65)92-80)52-74(66)91-75-55-81-71(86-69-44-24-26-46-73(69)90(62-40-20-7-21-41-62)78-50-64(51-82(93-81)84(78)86)88(59-34-14-4-15-35-59)60-36-16-5-17-37-60)54-70(75)85-68-43-23-25-45-72(68)89(61-38-18-6-19-39-61)76-48-63(49-77(91)83(76)85)87(57-30-10-2-11-31-57)58-32-12-3-13-33-58/h1-55H
• InChIKey: SPAYBJOSVQUILG-UHFFFAOYSA-N
• XLogP: 19.04
• TPSA: 29.34 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1204.09
LogP ≤ 5	19.04
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 15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-22-(3-phenyldibenzofuran-2-yl)-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 15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-22-(3-phenyldibenzofuran-2-yl)-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 164832973) is 15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-22-(3-phenyldibenzofuran-2-yl)-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 15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-22-(3-phenyldibenzofuran-2-yl)-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 15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-22-(3-phenyldibenzofuran-2-yl)-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(-c2cc3oc4ccccc4c3cc2N2c3cc4c(cc3B3c5ccccc5N(c5ccccc5)c5cc(N(c6ccccc6)c6ccccc6)cc2c53)B2c3ccccc3N(c3ccccc3)c3cc(N(c5ccccc5)c5ccccc5)cc(c32)S4)cc1.

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

What are the key properties of 15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-22-(3-phenyldibenzofuran-2-yl)-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?

15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-22-(3-phenyldibenzofuran-2-yl)-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 1204.09 g/mol, XLogP of 19.04, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-22-(3-phenyldibenzofuran-2-yl)-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 164832973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).