25-N-dibenzothiophen-1-yl-15-N-dibenzothiophen-4-yl-22-(2,6-diphenylphenyl)-15-N,25-N,18,28-tetraphenyl-12-oxa-18,22,28-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),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine

C96H61B2N5OS2 — CID 164932393

About 25-N-dibenzothiophen-1-yl-15-N-dibenzothiophen-4-yl-22-(2,6-diphenylphenyl)-15-N,25-N,18,28-tetraphenyl-12-oxa-18,22,28-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),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine

25-N-dibenzothiophen-1-yl-15-N-dibenzothiophen-4-yl-22-(2,6-diphenylphenyl)-15-N,25-N,18,28-tetraphenyl-12-oxa-18,22,28-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),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine (PubChem CID 164932393) has the molecular formula C96H61B2N5OS2 and a molecular weight of 1386.34 g/mol. Its IUPAC name is 25-N-dibenzothiophen-1-yl-15-N-dibenzothiophen-4-yl-22-(2,6-diphenylphenyl)-15-N,25-N,18,28-tetraphenyl-12-oxa-18,22,28-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),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine.

Molecular Properties

• Compound Name: 25-N-dibenzothiophen-1-yl-15-N-dibenzothiophen-4-yl-22-(2,6-diphenylphenyl)-15-N,25-N,18,28-tetraphenyl-12-oxa-18,22,28-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),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
• PubChem CID: 164932393
• Molecular Formula: C96H61B2N5OS2
• Molecular Weight: 1386.34 g/mol
• Exact Mass: 1385.45
• IUPAC Name: 25-N-dibenzothiophen-1-yl-15-N-dibenzothiophen-4-yl-22-(2,6-diphenylphenyl)-15-N,25-N,18,28-tetraphenyl-12-oxa-18,22,28-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),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
• SMILES: c1ccc(-c2cccc(-c3ccccc3)c2N2c3cc4c(cc3B3c5ccccc5N(c5ccccc5)c5cc(N(c6ccccc6)c6cccc7sc8ccccc8c67)cc2c53)B2c3ccccc3Oc3cc(N(c5ccccc5)c5cccc6c5sc5ccccc56)cc(c32)N4c2ccccc2)cc1
• InChI: InChI=1S/C96H61B2N5OS2/c1-7-30-62(31-8-1)70-44-27-45-71(63-32-9-2-10-33-63)95(70)103-83-61-82-77(98-76-48-22-24-52-87(76)104-88-59-69(58-86(94(88)98)102(82)67-40-17-6-18-41-67)100(65-36-13-4-14-37-65)81-51-28-46-73-72-42-19-25-53-89(72)106-96(73)81)60-78(83)97-75-47-21-23-49-79(75)101(66-38-15-5-16-39-66)84-56-68(57-85(103)93(84)97)99(64-34-11-3-12-35-64)80-50-29-55-91-92(80)74-43-20-26-54-90(74)105-91/h1-61H
• InChIKey: RNERNCGBVFXEGP-UHFFFAOYSA-N
• XLogP: 23.18
• TPSA: 25.43 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1386.34
LogP ≤ 5	23.18
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 25-N-dibenzothiophen-1-yl-15-N-dibenzothiophen-4-yl-22-(2,6-diphenylphenyl)-15-N,25-N,18,28-tetraphenyl-12-oxa-18,22,28-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),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine?

The IUPAC name of 25-N-dibenzothiophen-1-yl-15-N-dibenzothiophen-4-yl-22-(2,6-diphenylphenyl)-15-N,25-N,18,28-tetraphenyl-12-oxa-18,22,28-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),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine (CID 164932393) is 25-N-dibenzothiophen-1-yl-15-N-dibenzothiophen-4-yl-22-(2,6-diphenylphenyl)-15-N,25-N,18,28-tetraphenyl-12-oxa-18,22,28-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),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine.

What is the SMILES notation for 25-N-dibenzothiophen-1-yl-15-N-dibenzothiophen-4-yl-22-(2,6-diphenylphenyl)-15-N,25-N,18,28-tetraphenyl-12-oxa-18,22,28-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),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine?

The canonical SMILES for 25-N-dibenzothiophen-1-yl-15-N-dibenzothiophen-4-yl-22-(2,6-diphenylphenyl)-15-N,25-N,18,28-tetraphenyl-12-oxa-18,22,28-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),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine is c1ccc(-c2cccc(-c3ccccc3)c2N2c3cc4c(cc3B3c5ccccc5N(c5ccccc5)c5cc(N(c6ccccc6)c6cccc7sc8ccccc8c67)cc2c53)B2c3ccccc3Oc3cc(N(c5ccccc5)c5cccc6c5sc5ccccc56)cc(c32)N4c2ccccc2)cc1.

What is the InChIKey of 25-N-dibenzothiophen-1-yl-15-N-dibenzothiophen-4-yl-22-(2,6-diphenylphenyl)-15-N,25-N,18,28-tetraphenyl-12-oxa-18,22,28-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),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine?

The InChIKey is RNERNCGBVFXEGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H61B2N5OS2/c1-7-30-62(31-8-1)70-44-27-45-71(63-32-9-2-10-33-63)95(70)103-83-61-82-77(98-76-48-22-24-52-87(76)104-88-59-69(58-86(94(88)98)102(82)67-40-17-6-18-41-67)100(65-36-13-4-14-37-65)81-51-28-46-73-72-42-19-25-53-89(72)106-96(73)81)60-78(83)97-75-47-21-23-49-79(75)101(66-38-15-5-16-39-66)84-56-68(57-85(103)93(84)97)99(64-34-11-3-12-35-64)80-50-29-55-91-92(80)74-43-20-26-54-90(74)105-91/h1-61H.

What are the key properties of 25-N-dibenzothiophen-1-yl-15-N-dibenzothiophen-4-yl-22-(2,6-diphenylphenyl)-15-N,25-N,18,28-tetraphenyl-12-oxa-18,22,28-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),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine?

25-N-dibenzothiophen-1-yl-15-N-dibenzothiophen-4-yl-22-(2,6-diphenylphenyl)-15-N,25-N,18,28-tetraphenyl-12-oxa-18,22,28-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),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine has a molecular weight of 1386.34 g/mol, XLogP of 23.18, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 25-N-dibenzothiophen-1-yl-15-N-dibenzothiophen-4-yl-22-(2,6-diphenylphenyl)-15-N,25-N,18,28-tetraphenyl-12-oxa-18,22,28-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),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine is sourced from PubChem (CID 164932393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).