15-N,25-N,12,22,28-penta(dibenzothiophen-1-yl)-15-N,25-N-diphenyl-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

C102H59B2N5OS5 — CID 164932289

About 15-N,25-N,12,22,28-penta(dibenzothiophen-1-yl)-15-N,25-N-diphenyl-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

15-N,25-N,12,22,28-penta(dibenzothiophen-1-yl)-15-N,25-N-diphenyl-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 164932289) has the molecular formula C102H59B2N5OS5 and a molecular weight of 1552.59 g/mol. Its IUPAC name is 15-N,25-N,12,22,28-penta(dibenzothiophen-1-yl)-15-N,25-N-diphenyl-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: 15-N,25-N,12,22,28-penta(dibenzothiophen-1-yl)-15-N,25-N-diphenyl-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: 164932289
• Molecular Formula: C102H59B2N5OS5
• Molecular Weight: 1552.59 g/mol
• Exact Mass: 1551.35
• IUPAC Name: 15-N,25-N,12,22,28-penta(dibenzothiophen-1-yl)-15-N,25-N-diphenyl-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(N(c2cc3c4c(c2)N(c2cccc5sc6ccccc6c25)c2ccccc2B4c2cc4c(cc2O3)N(c2cccc3sc5ccccc5c23)c2cc(N(c3ccccc3)c3cccc5sc6ccccc6c35)cc3c2B4c2ccccc2N3c2cccc3sc4ccccc4c23)c2cccc3sc4ccccc4c23)cc1
• InChI: InChI=1S/C102H59B2N5OS5/c1-3-26-60(27-4-1)105(75-39-21-49-91-96(75)64-30-7-16-44-86(64)111-91)62-54-81-101-82(55-62)109(79-43-25-53-95-100(79)68-34-11-20-48-90(68)115-95)80-59-84-72(58-71(80)103(101)69-35-12-14-37-73(69)107(81)77-41-23-51-93-98(77)66-32-9-18-46-88(66)113-93)104-70-36-13-15-38-74(70)108(78-42-24-52-94-99(78)67-33-10-19-47-89(67)114-94)83-56-63(57-85(110-84)102(83)104)106(61-28-5-2-6-29-61)76-40-22-50-92-97(76)65-31-8-17-45-87(65)112-92/h1-59H
• InChIKey: MWUZTYVKILZNIE-UHFFFAOYSA-N
• XLogP: 26.95
• TPSA: 25.43 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1552.59
LogP ≤ 5	26.95
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 15-N,25-N,12,22,28-penta(dibenzothiophen-1-yl)-15-N,25-N-diphenyl-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 15-N,25-N,12,22,28-penta(dibenzothiophen-1-yl)-15-N,25-N-diphenyl-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 164932289) is 15-N,25-N,12,22,28-penta(dibenzothiophen-1-yl)-15-N,25-N-diphenyl-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 15-N,25-N,12,22,28-penta(dibenzothiophen-1-yl)-15-N,25-N-diphenyl-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 15-N,25-N,12,22,28-penta(dibenzothiophen-1-yl)-15-N,25-N-diphenyl-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(N(c2cc3c4c(c2)N(c2cccc5sc6ccccc6c25)c2ccccc2B4c2cc4c(cc2O3)N(c2cccc3sc5ccccc5c23)c2cc(N(c3ccccc3)c3cccc5sc6ccccc6c35)cc3c2B4c2ccccc2N3c2cccc3sc4ccccc4c23)c2cccc3sc4ccccc4c23)cc1.

What is the InChIKey of 15-N,25-N,12,22,28-penta(dibenzothiophen-1-yl)-15-N,25-N-diphenyl-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 MWUZTYVKILZNIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C102H59B2N5OS5/c1-3-26-60(27-4-1)105(75-39-21-49-91-96(75)64-30-7-16-44-86(64)111-91)62-54-81-101-82(55-62)109(79-43-25-53-95-100(79)68-34-11-20-48-90(68)115-95)80-59-84-72(58-71(80)103(101)69-35-12-14-37-73(69)107(81)77-41-23-51-93-98(77)66-32-9-18-46-88(66)113-93)104-70-36-13-15-38-74(70)108(78-42-24-52-94-99(78)67-33-10-19-47-89(67)114-94)83-56-63(57-85(110-84)102(83)104)106(61-28-5-2-6-29-61)76-40-22-50-92-97(76)65-31-8-17-45-87(65)112-92/h1-59H.

What are the key properties of 15-N,25-N,12,22,28-penta(dibenzothiophen-1-yl)-15-N,25-N-diphenyl-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?

15-N,25-N,12,22,28-penta(dibenzothiophen-1-yl)-15-N,25-N-diphenyl-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 1552.59 g/mol, XLogP of 26.95, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 15-N,25-N,12,22,28-penta(dibenzothiophen-1-yl)-15-N,25-N-diphenyl-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 164932289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).