25-N-(5a,9a-dihydrodibenzothiophen-4-yl)-15-N,12,18,22-tetra(dibenzothiophen-1-yl)-15-N,25-N,28-triphenyl-12,18,22,28-tetraza-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

C108H66B2N6S5 — CID 164932474

About 25-N-(5a,9a-dihydrodibenzothiophen-4-yl)-15-N,12,18,22-tetra(dibenzothiophen-1-yl)-15-N,25-N,28-triphenyl-12,18,22,28-tetraza-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

25-N-(5a,9a-dihydrodibenzothiophen-4-yl)-15-N,12,18,22-tetra(dibenzothiophen-1-yl)-15-N,25-N,28-triphenyl-12,18,22,28-tetraza-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 164932474) has the molecular formula C108H66B2N6S5 and a molecular weight of 1629.72 g/mol. Its IUPAC name is 25-N-(5a,9a-dihydrodibenzothiophen-4-yl)-15-N,12,18,22-tetra(dibenzothiophen-1-yl)-15-N,25-N,28-triphenyl-12,18,22,28-tetraza-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: 25-N-(5a,9a-dihydrodibenzothiophen-4-yl)-15-N,12,18,22-tetra(dibenzothiophen-1-yl)-15-N,25-N,28-triphenyl-12,18,22,28-tetraza-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: 164932474
• Molecular Formula: C108H66B2N6S5
• Molecular Weight: 1629.72 g/mol
• Exact Mass: 1628.41
• IUPAC Name: 25-N-(5a,9a-dihydrodibenzothiophen-4-yl)-15-N,12,18,22-tetra(dibenzothiophen-1-yl)-15-N,25-N,28-triphenyl-12,18,22,28-tetraza-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: C1=CC2Sc3c(cccc3N(c3ccccc3)c3cc4c5c(c3)N(c3cccc6sc7ccccc7c36)c3cc6c(cc3B5c3ccccc3N4c3ccccc3)B3c4ccccc4N(c4cccc5sc7ccccc7c45)c4cc(N(c5ccccc5)c5cccc7sc8ccccc8c57)cc(c43)N6c3cccc4sc5ccccc5c34)C2C=C1
• InChI: InChI=1S/C108H66B2N6S5/c1-4-29-65(30-5-1)111(82-45-25-55-98-102(82)72-36-11-20-51-94(72)117-98)68-60-90-107-92(61-68)116(85-48-28-58-101-105(85)75-39-14-23-54-97(75)120-101)88-64-87-78(63-79(88)110(107)77-42-16-18-44-81(77)114(90)83-46-26-56-99-103(83)73-37-12-21-52-95(73)118-99)109-76-41-15-17-43-80(76)113(67-33-8-3-9-34-67)89-59-69(62-91(106(89)109)115(87)84-47-27-57-100-104(84)74-38-13-22-53-96(74)119-100)112(66-31-6-2-7-32-66)86-49-24-40-71-70-35-10-19-50-93(70)121-108(71)86/h1-64,70,93H
• InChIKey: MMEDSCUCWBRQND-UHFFFAOYSA-N
• XLogP: 27.95
• TPSA: 19.44 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1629.72
LogP ≤ 5	27.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 25-N-(5a,9a-dihydrodibenzothiophen-4-yl)-15-N,12,18,22-tetra(dibenzothiophen-1-yl)-15-N,25-N,28-triphenyl-12,18,22,28-tetraza-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 25-N-(5a,9a-dihydrodibenzothiophen-4-yl)-15-N,12,18,22-tetra(dibenzothiophen-1-yl)-15-N,25-N,28-triphenyl-12,18,22,28-tetraza-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 164932474) is 25-N-(5a,9a-dihydrodibenzothiophen-4-yl)-15-N,12,18,22-tetra(dibenzothiophen-1-yl)-15-N,25-N,28-triphenyl-12,18,22,28-tetraza-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 25-N-(5a,9a-dihydrodibenzothiophen-4-yl)-15-N,12,18,22-tetra(dibenzothiophen-1-yl)-15-N,25-N,28-triphenyl-12,18,22,28-tetraza-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 25-N-(5a,9a-dihydrodibenzothiophen-4-yl)-15-N,12,18,22-tetra(dibenzothiophen-1-yl)-15-N,25-N,28-triphenyl-12,18,22,28-tetraza-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 C1=CC2Sc3c(cccc3N(c3ccccc3)c3cc4c5c(c3)N(c3cccc6sc7ccccc7c36)c3cc6c(cc3B5c3ccccc3N4c3ccccc3)B3c4ccccc4N(c4cccc5sc7ccccc7c45)c4cc(N(c5ccccc5)c5cccc7sc8ccccc8c57)cc(c43)N6c3cccc4sc5ccccc5c34)C2C=C1.

What is the InChIKey of 25-N-(5a,9a-dihydrodibenzothiophen-4-yl)-15-N,12,18,22-tetra(dibenzothiophen-1-yl)-15-N,25-N,28-triphenyl-12,18,22,28-tetraza-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 MMEDSCUCWBRQND-UHFFFAOYSA-N. The full InChI is InChI=1S/C108H66B2N6S5/c1-4-29-65(30-5-1)111(82-45-25-55-98-102(82)72-36-11-20-51-94(72)117-98)68-60-90-107-92(61-68)116(85-48-28-58-101-105(85)75-39-14-23-54-97(75)120-101)88-64-87-78(63-79(88)110(107)77-42-16-18-44-81(77)114(90)83-46-26-56-99-103(83)73-37-12-21-52-95(73)118-99)109-76-41-15-17-43-80(76)113(67-33-8-3-9-34-67)89-59-69(62-91(106(89)109)115(87)84-47-27-57-100-104(84)74-38-13-22-53-96(74)119-100)112(66-31-6-2-7-32-66)86-49-24-40-71-70-35-10-19-50-93(70)121-108(71)86/h1-64,70,93H.

What are the key properties of 25-N-(5a,9a-dihydrodibenzothiophen-4-yl)-15-N,12,18,22-tetra(dibenzothiophen-1-yl)-15-N,25-N,28-triphenyl-12,18,22,28-tetraza-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?

25-N-(5a,9a-dihydrodibenzothiophen-4-yl)-15-N,12,18,22-tetra(dibenzothiophen-1-yl)-15-N,25-N,28-triphenyl-12,18,22,28-tetraza-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 1629.72 g/mol, XLogP of 27.95, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 25-N-(5a,9a-dihydrodibenzothiophen-4-yl)-15-N,12,18,22-tetra(dibenzothiophen-1-yl)-15-N,25-N,28-triphenyl-12,18,22,28-tetraza-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 164932474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).