15-N,15-N,25-N,25-N,28-pentakis-phenyl-18-(2-pyridin-4-ylphenyl)-12,22-dithia-18,28-diaza-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

C71H47B2N5S2 — CID 164832801

About 15-N,15-N,25-N,25-N,28-pentakis-phenyl-18-(2-pyridin-4-ylphenyl)-12,22-dithia-18,28-diaza-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

15-N,15-N,25-N,25-N,28-pentakis-phenyl-18-(2-pyridin-4-ylphenyl)-12,22-dithia-18,28-diaza-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 164832801) has the molecular formula C71H47B2N5S2 and a molecular weight of 1055.95 g/mol. Its IUPAC name is 15-N,15-N,25-N,25-N,28-pentakis-phenyl-18-(2-pyridin-4-ylphenyl)-12,22-dithia-18,28-diaza-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: 15-N,15-N,25-N,25-N,28-pentakis-phenyl-18-(2-pyridin-4-ylphenyl)-12,22-dithia-18,28-diaza-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: 164832801
• Molecular Formula: C71H47B2N5S2
• Molecular Weight: 1055.95 g/mol
• Exact Mass: 1055.35
• IUPAC Name: 15-N,15-N,25-N,25-N,28-pentakis-phenyl-18-(2-pyridin-4-ylphenyl)-12,22-dithia-18,28-diaza-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(N(c2ccccc2)c2cc3c4c(c2)N(c2ccccc2)c2ccccc2B4c2cc4c(cc2S3)N(c2ccccc2-c2ccncc2)c2cc(N(c3ccccc3)c3ccccc3)cc3c2B4c2ccccc2S3)cc1
• InChI: InChI=1S/C71H47B2N5S2/c1-6-22-49(23-7-1)75(50-24-8-2-9-25-50)54-42-64-70-69(45-54)80-67-47-63-59(46-60(67)72(70)57-33-17-20-36-62(57)77(64)53-30-14-5-15-31-53)73-58-34-18-21-37-66(58)79-68-44-55(76(51-26-10-3-11-27-51)52-28-12-4-13-29-52)43-65(71(68)73)78(63)61-35-19-16-32-56(61)48-38-40-74-41-39-48/h1-47H
• InChIKey: PEDGTNJBOPMYEP-UHFFFAOYSA-N
• XLogP: 15.22
• TPSA: 25.85 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1055.95
LogP ≤ 5	15.22
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,28-pentakis-phenyl-18-(2-pyridin-4-ylphenyl)-12,22-dithia-18,28-diaza-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 15-N,15-N,25-N,25-N,28-pentakis-phenyl-18-(2-pyridin-4-ylphenyl)-12,22-dithia-18,28-diaza-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 164832801) is 15-N,15-N,25-N,25-N,28-pentakis-phenyl-18-(2-pyridin-4-ylphenyl)-12,22-dithia-18,28-diaza-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 15-N,15-N,25-N,25-N,28-pentakis-phenyl-18-(2-pyridin-4-ylphenyl)-12,22-dithia-18,28-diaza-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 15-N,15-N,25-N,25-N,28-pentakis-phenyl-18-(2-pyridin-4-ylphenyl)-12,22-dithia-18,28-diaza-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(N(c2ccccc2)c2cc3c4c(c2)N(c2ccccc2)c2ccccc2B4c2cc4c(cc2S3)N(c2ccccc2-c2ccncc2)c2cc(N(c3ccccc3)c3ccccc3)cc3c2B4c2ccccc2S3)cc1.

What is the InChIKey of 15-N,15-N,25-N,25-N,28-pentakis-phenyl-18-(2-pyridin-4-ylphenyl)-12,22-dithia-18,28-diaza-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 PEDGTNJBOPMYEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H47B2N5S2/c1-6-22-49(23-7-1)75(50-24-8-2-9-25-50)54-42-64-70-69(45-54)80-67-47-63-59(46-60(67)72(70)57-33-17-20-36-62(57)77(64)53-30-14-5-15-31-53)73-58-34-18-21-37-66(58)79-68-44-55(76(51-26-10-3-11-27-51)52-28-12-4-13-29-52)43-65(71(68)73)78(63)61-35-19-16-32-56(61)48-38-40-74-41-39-48/h1-47H.

What are the key properties of 15-N,15-N,25-N,25-N,28-pentakis-phenyl-18-(2-pyridin-4-ylphenyl)-12,22-dithia-18,28-diaza-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?

15-N,15-N,25-N,25-N,28-pentakis-phenyl-18-(2-pyridin-4-ylphenyl)-12,22-dithia-18,28-diaza-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 1055.95 g/mol, XLogP of 15.22, 9 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,28-pentakis-phenyl-18-(2-pyridin-4-ylphenyl)-12,22-dithia-18,28-diaza-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 164832801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).