22-(2-dibenzothiophen-4-ylphenyl)-15-N,25-N,25-N,28-tetraphenyl-15-N,12-bis(2-phenylphenyl)-18-oxa-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

C96H63B2N5OS — CID 165009804

About 22-(2-dibenzothiophen-4-ylphenyl)-15-N,25-N,25-N,28-tetraphenyl-15-N,12-bis(2-phenylphenyl)-18-oxa-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

22-(2-dibenzothiophen-4-ylphenyl)-15-N,25-N,25-N,28-tetraphenyl-15-N,12-bis(2-phenylphenyl)-18-oxa-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 165009804) has the molecular formula C96H63B2N5OS and a molecular weight of 1356.29 g/mol. Its IUPAC name is 22-(2-dibenzothiophen-4-ylphenyl)-15-N,25-N,25-N,28-tetraphenyl-15-N,12-bis(2-phenylphenyl)-18-oxa-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: 22-(2-dibenzothiophen-4-ylphenyl)-15-N,25-N,25-N,28-tetraphenyl-15-N,12-bis(2-phenylphenyl)-18-oxa-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: 165009804
• Molecular Formula: C96H63B2N5OS
• Molecular Weight: 1356.29 g/mol
• Exact Mass: 1355.49
• IUPAC Name: 22-(2-dibenzothiophen-4-ylphenyl)-15-N,25-N,25-N,28-tetraphenyl-15-N,12-bis(2-phenylphenyl)-18-oxa-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(-c2ccccc2N(c2ccccc2)c2cc3c4c(c2)N(c2ccccc2-c2ccccc2)c2ccccc2B4c2cc4c(cc2O3)N(c2ccccc2-c2cccc3c2sc2ccccc23)c2cc(N(c3ccccc3)c3ccccc3)cc3c2B4c2ccccc2N3c2ccccc2)cc1
• InChI: InChI=1S/C96H63B2N5OS/c1-7-32-64(33-8-1)72-44-19-25-52-82(72)100(68-40-15-5-16-41-68)71-60-90-95-92(61-71)104-91-63-87-80(62-81(91)98(95)79-51-24-29-56-86(79)102(90)83-53-26-20-45-73(83)65-34-9-2-10-35-65)97-78-50-23-28-55-85(78)101(69-42-17-6-18-43-69)88-58-70(99(66-36-11-3-12-37-66)67-38-13-4-14-39-67)59-89(94(88)97)103(87)84-54-27-21-46-74(84)76-48-31-49-77-75-47-22-30-57-93(75)105-96(76)77/h1-63H
• InChIKey: XFUANEGHAQLXEY-UHFFFAOYSA-N
• XLogP: 22.48
• TPSA: 25.43 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1356.29
LogP ≤ 5	22.48
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 22-(2-dibenzothiophen-4-ylphenyl)-15-N,25-N,25-N,28-tetraphenyl-15-N,12-bis(2-phenylphenyl)-18-oxa-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 22-(2-dibenzothiophen-4-ylphenyl)-15-N,25-N,25-N,28-tetraphenyl-15-N,12-bis(2-phenylphenyl)-18-oxa-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 165009804) is 22-(2-dibenzothiophen-4-ylphenyl)-15-N,25-N,25-N,28-tetraphenyl-15-N,12-bis(2-phenylphenyl)-18-oxa-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 22-(2-dibenzothiophen-4-ylphenyl)-15-N,25-N,25-N,28-tetraphenyl-15-N,12-bis(2-phenylphenyl)-18-oxa-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 22-(2-dibenzothiophen-4-ylphenyl)-15-N,25-N,25-N,28-tetraphenyl-15-N,12-bis(2-phenylphenyl)-18-oxa-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(-c2ccccc2N(c2ccccc2)c2cc3c4c(c2)N(c2ccccc2-c2ccccc2)c2ccccc2B4c2cc4c(cc2O3)N(c2ccccc2-c2cccc3c2sc2ccccc23)c2cc(N(c3ccccc3)c3ccccc3)cc3c2B4c2ccccc2N3c2ccccc2)cc1.

What is the InChIKey of 22-(2-dibenzothiophen-4-ylphenyl)-15-N,25-N,25-N,28-tetraphenyl-15-N,12-bis(2-phenylphenyl)-18-oxa-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 XFUANEGHAQLXEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H63B2N5OS/c1-7-32-64(33-8-1)72-44-19-25-52-82(72)100(68-40-15-5-16-41-68)71-60-90-95-92(61-71)104-91-63-87-80(62-81(91)98(95)79-51-24-29-56-86(79)102(90)83-53-26-20-45-73(83)65-34-9-2-10-35-65)97-78-50-23-28-55-85(78)101(69-42-17-6-18-43-69)88-58-70(99(66-36-11-3-12-37-66)67-38-13-4-14-39-67)59-89(94(88)97)103(87)84-54-27-21-46-74(84)76-48-31-49-77-75-47-22-30-57-93(75)105-96(76)77/h1-63H.

What are the key properties of 22-(2-dibenzothiophen-4-ylphenyl)-15-N,25-N,25-N,28-tetraphenyl-15-N,12-bis(2-phenylphenyl)-18-oxa-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?

22-(2-dibenzothiophen-4-ylphenyl)-15-N,25-N,25-N,28-tetraphenyl-15-N,12-bis(2-phenylphenyl)-18-oxa-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 1356.29 g/mol, XLogP of 22.48, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 22-(2-dibenzothiophen-4-ylphenyl)-15-N,25-N,25-N,28-tetraphenyl-15-N,12-bis(2-phenylphenyl)-18-oxa-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 165009804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).