12,22-di(dibenzothiophen-1-yl)-25-N-dibenzothiophen-4-yl-15-N-(2,6-diphenylphenyl)-15-N,25-N,18,28-tetraphenyl-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(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine

C108H68B2N6S3 — CID 164932329

About 12,22-di(dibenzothiophen-1-yl)-25-N-dibenzothiophen-4-yl-15-N-(2,6-diphenylphenyl)-15-N,25-N,18,28-tetraphenyl-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(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine

12,22-di(dibenzothiophen-1-yl)-25-N-dibenzothiophen-4-yl-15-N-(2,6-diphenylphenyl)-15-N,25-N,18,28-tetraphenyl-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(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine (PubChem CID 164932329) has the molecular formula C108H68B2N6S3 and a molecular weight of 1567.60 g/mol. Its IUPAC name is 12,22-di(dibenzothiophen-1-yl)-25-N-dibenzothiophen-4-yl-15-N-(2,6-diphenylphenyl)-15-N,25-N,18,28-tetraphenyl-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(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine.

Molecular Properties

• Compound Name: 12,22-di(dibenzothiophen-1-yl)-25-N-dibenzothiophen-4-yl-15-N-(2,6-diphenylphenyl)-15-N,25-N,18,28-tetraphenyl-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(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
• PubChem CID: 164932329
• Molecular Formula: C108H68B2N6S3
• Molecular Weight: 1567.60 g/mol
• Exact Mass: 1566.49
• IUPAC Name: 12,22-di(dibenzothiophen-1-yl)-25-N-dibenzothiophen-4-yl-15-N-(2,6-diphenylphenyl)-15-N,25-N,18,28-tetraphenyl-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(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
• SMILES: c1ccc(-c2cccc(-c3ccccc3)c2N(c2ccccc2)c2cc3c4c(c2)N(c2cccc5sc6ccccc6c25)c2ccccc2B4c2cc4c(cc2N3c2ccccc2)N(c2cccc3sc5ccccc5c23)c2cc(N(c3ccccc3)c3cccc5c3sc3ccccc35)cc3c2B4c2ccccc2N3c2ccccc2)cc1
• InChI: InChI=1S/C108H68B2N6S3/c1-7-33-69(34-8-1)77-48-29-49-78(70-35-9-2-10-36-70)107(77)112(72-39-13-4-14-40-72)76-65-95-106-96(66-76)115(89-55-31-61-101-103(89)81-46-20-27-59-99(81)117-101)88-54-25-23-52-84(88)110(106)85-67-86-93(68-92(85)114(95)74-43-17-6-18-44-74)116(90-56-32-62-102-104(90)82-47-21-28-60-100(82)118-102)97-64-75(63-94-105(97)109(86)83-51-22-24-53-87(83)113(94)73-41-15-5-16-42-73)111(71-37-11-3-12-38-71)91-57-30-50-80-79-45-19-26-58-98(79)119-108(80)91/h1-68H
• InChIKey: KMKKBVRWNSSKMH-UHFFFAOYSA-N
• XLogP: 27.23
• TPSA: 19.44 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1567.60
LogP ≤ 5	27.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12,22-di(dibenzothiophen-1-yl)-25-N-dibenzothiophen-4-yl-15-N-(2,6-diphenylphenyl)-15-N,25-N,18,28-tetraphenyl-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(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine?

The IUPAC name of 12,22-di(dibenzothiophen-1-yl)-25-N-dibenzothiophen-4-yl-15-N-(2,6-diphenylphenyl)-15-N,25-N,18,28-tetraphenyl-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(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine (CID 164932329) is 12,22-di(dibenzothiophen-1-yl)-25-N-dibenzothiophen-4-yl-15-N-(2,6-diphenylphenyl)-15-N,25-N,18,28-tetraphenyl-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(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine.

What is the SMILES notation for 12,22-di(dibenzothiophen-1-yl)-25-N-dibenzothiophen-4-yl-15-N-(2,6-diphenylphenyl)-15-N,25-N,18,28-tetraphenyl-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(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine?

The canonical SMILES for 12,22-di(dibenzothiophen-1-yl)-25-N-dibenzothiophen-4-yl-15-N-(2,6-diphenylphenyl)-15-N,25-N,18,28-tetraphenyl-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(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine is c1ccc(-c2cccc(-c3ccccc3)c2N(c2ccccc2)c2cc3c4c(c2)N(c2cccc5sc6ccccc6c25)c2ccccc2B4c2cc4c(cc2N3c2ccccc2)N(c2cccc3sc5ccccc5c23)c2cc(N(c3ccccc3)c3cccc5c3sc3ccccc35)cc3c2B4c2ccccc2N3c2ccccc2)cc1.

What is the InChIKey of 12,22-di(dibenzothiophen-1-yl)-25-N-dibenzothiophen-4-yl-15-N-(2,6-diphenylphenyl)-15-N,25-N,18,28-tetraphenyl-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(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine?

The InChIKey is KMKKBVRWNSSKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C108H68B2N6S3/c1-7-33-69(34-8-1)77-48-29-49-78(70-35-9-2-10-36-70)107(77)112(72-39-13-4-14-40-72)76-65-95-106-96(66-76)115(89-55-31-61-101-103(89)81-46-20-27-59-99(81)117-101)88-54-25-23-52-84(88)110(106)85-67-86-93(68-92(85)114(95)74-43-17-6-18-44-74)116(90-56-32-62-102-104(90)82-47-21-28-60-100(82)118-102)97-64-75(63-94-105(97)109(86)83-51-22-24-53-87(83)113(94)73-41-15-5-16-42-73)111(71-37-11-3-12-38-71)91-57-30-50-80-79-45-19-26-58-98(79)119-108(80)91/h1-68H.

What are the key properties of 12,22-di(dibenzothiophen-1-yl)-25-N-dibenzothiophen-4-yl-15-N-(2,6-diphenylphenyl)-15-N,25-N,18,28-tetraphenyl-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(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine?

12,22-di(dibenzothiophen-1-yl)-25-N-dibenzothiophen-4-yl-15-N-(2,6-diphenylphenyl)-15-N,25-N,18,28-tetraphenyl-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(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine has a molecular weight of 1567.60 g/mol, XLogP of 27.23, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 12,22-di(dibenzothiophen-1-yl)-25-N-dibenzothiophen-4-yl-15-N-(2,6-diphenylphenyl)-15-N,25-N,18,28-tetraphenyl-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(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine is sourced from PubChem (CID 164932329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).