15,25-dinaphthalen-2-yl-12,28-diphenyl-18,22-dioxa-36-thia-12,28-diaza-1,5-diboradecacyclo[21.14.1.15,13.02,21.04,19.06,11.027,38.029,37.030,35.017,39]nonatriaconta-2(21),3,6,8,10,13(39),14,16,19,23,25,27(38),29(37),30,32,34-hexadecaene

C64H38B2N2O2S — CID 164735425

About 15,25-dinaphthalen-2-yl-12,28-diphenyl-18,22-dioxa-36-thia-12,28-diaza-1,5-diboradecacyclo[21.14.1.15,13.02,21.04,19.06,11.027,38.029,37.030,35.017,39]nonatriaconta-2(21),3,6,8,10,13(39),14,16,19,23,25,27(38),29(37),30,32,34-hexadecaene

15,25-dinaphthalen-2-yl-12,28-diphenyl-18,22-dioxa-36-thia-12,28-diaza-1,5-diboradecacyclo[21.14.1.15,13.02,21.04,19.06,11.027,38.029,37.030,35.017,39]nonatriaconta-2(21),3,6,8,10,13(39),14,16,19,23,25,27(38),29(37),30,32,34-hexadecaene (PubChem CID 164735425) has the molecular formula C64H38B2N2O2S and a molecular weight of 920.71 g/mol. Its IUPAC name is 15,25-dinaphthalen-2-yl-12,28-diphenyl-18,22-dioxa-36-thia-12,28-diaza-1,5-diboradecacyclo[21.14.1.15,13.02,21.04,19.06,11.027,38.029,37.030,35.017,39]nonatriaconta-2(21),3,6,8,10,13(39),14,16,19,23,25,27(38),29(37),30,32,34-hexadecaene.

Molecular Properties

• Compound Name: 15,25-dinaphthalen-2-yl-12,28-diphenyl-18,22-dioxa-36-thia-12,28-diaza-1,5-diboradecacyclo[21.14.1.15,13.02,21.04,19.06,11.027,38.029,37.030,35.017,39]nonatriaconta-2(21),3,6,8,10,13(39),14,16,19,23,25,27(38),29(37),30,32,34-hexadecaene
• PubChem CID: 164735425
• Molecular Formula: C64H38B2N2O2S
• Molecular Weight: 920.71 g/mol
• Exact Mass: 920.28
• IUPAC Name: 15,25-dinaphthalen-2-yl-12,28-diphenyl-18,22-dioxa-36-thia-12,28-diaza-1,5-diboradecacyclo[21.14.1.15,13.02,21.04,19.06,11.027,38.029,37.030,35.017,39]nonatriaconta-2(21),3,6,8,10,13(39),14,16,19,23,25,27(38),29(37),30,32,34-hexadecaene
• SMILES: c1ccc(N2c3ccccc3B3c4cc5c(cc4Oc4cc(-c6ccc7ccccc7c6)cc2c43)Oc2cc(-c3ccc4ccccc4c3)cc3c2B5c2sc4ccccc4c2N3c2ccccc2)cc1
• InChI: InChI=1S/C64H38B2N2O2S/c1-3-19-47(20-4-1)67-53-25-13-12-24-50(53)65-51-37-52-57(38-56(51)69-58-35-45(33-54(67)61(58)65)43-29-27-39-15-7-9-17-41(39)31-43)70-59-36-46(44-30-28-40-16-8-10-18-42(40)32-44)34-55-62(59)66(52)64-63(49-23-11-14-26-60(49)71-64)68(55)48-21-5-2-6-22-48/h1-38H
• InChIKey: GIYAYQPTQHNUGA-UHFFFAOYSA-N
• XLogP: 13.35
• TPSA: 24.94 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	920.71
LogP ≤ 5	13.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 15,25-dinaphthalen-2-yl-12,28-diphenyl-18,22-dioxa-36-thia-12,28-diaza-1,5-diboradecacyclo[21.14.1.15,13.02,21.04,19.06,11.027,38.029,37.030,35.017,39]nonatriaconta-2(21),3,6,8,10,13(39),14,16,19,23,25,27(38),29(37),30,32,34-hexadecaene?

The IUPAC name of 15,25-dinaphthalen-2-yl-12,28-diphenyl-18,22-dioxa-36-thia-12,28-diaza-1,5-diboradecacyclo[21.14.1.15,13.02,21.04,19.06,11.027,38.029,37.030,35.017,39]nonatriaconta-2(21),3,6,8,10,13(39),14,16,19,23,25,27(38),29(37),30,32,34-hexadecaene (CID 164735425) is 15,25-dinaphthalen-2-yl-12,28-diphenyl-18,22-dioxa-36-thia-12,28-diaza-1,5-diboradecacyclo[21.14.1.15,13.02,21.04,19.06,11.027,38.029,37.030,35.017,39]nonatriaconta-2(21),3,6,8,10,13(39),14,16,19,23,25,27(38),29(37),30,32,34-hexadecaene.

What is the SMILES notation for 15,25-dinaphthalen-2-yl-12,28-diphenyl-18,22-dioxa-36-thia-12,28-diaza-1,5-diboradecacyclo[21.14.1.15,13.02,21.04,19.06,11.027,38.029,37.030,35.017,39]nonatriaconta-2(21),3,6,8,10,13(39),14,16,19,23,25,27(38),29(37),30,32,34-hexadecaene?

The canonical SMILES for 15,25-dinaphthalen-2-yl-12,28-diphenyl-18,22-dioxa-36-thia-12,28-diaza-1,5-diboradecacyclo[21.14.1.15,13.02,21.04,19.06,11.027,38.029,37.030,35.017,39]nonatriaconta-2(21),3,6,8,10,13(39),14,16,19,23,25,27(38),29(37),30,32,34-hexadecaene is c1ccc(N2c3ccccc3B3c4cc5c(cc4Oc4cc(-c6ccc7ccccc7c6)cc2c43)Oc2cc(-c3ccc4ccccc4c3)cc3c2B5c2sc4ccccc4c2N3c2ccccc2)cc1.

What is the InChIKey of 15,25-dinaphthalen-2-yl-12,28-diphenyl-18,22-dioxa-36-thia-12,28-diaza-1,5-diboradecacyclo[21.14.1.15,13.02,21.04,19.06,11.027,38.029,37.030,35.017,39]nonatriaconta-2(21),3,6,8,10,13(39),14,16,19,23,25,27(38),29(37),30,32,34-hexadecaene?

The InChIKey is GIYAYQPTQHNUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H38B2N2O2S/c1-3-19-47(20-4-1)67-53-25-13-12-24-50(53)65-51-37-52-57(38-56(51)69-58-35-45(33-54(67)61(58)65)43-29-27-39-15-7-9-17-41(39)31-43)70-59-36-46(44-30-28-40-16-8-10-18-42(40)32-44)34-55-62(59)66(52)64-63(49-23-11-14-26-60(49)71-64)68(55)48-21-5-2-6-22-48/h1-38H.

What are the key properties of 15,25-dinaphthalen-2-yl-12,28-diphenyl-18,22-dioxa-36-thia-12,28-diaza-1,5-diboradecacyclo[21.14.1.15,13.02,21.04,19.06,11.027,38.029,37.030,35.017,39]nonatriaconta-2(21),3,6,8,10,13(39),14,16,19,23,25,27(38),29(37),30,32,34-hexadecaene?

15,25-dinaphthalen-2-yl-12,28-diphenyl-18,22-dioxa-36-thia-12,28-diaza-1,5-diboradecacyclo[21.14.1.15,13.02,21.04,19.06,11.027,38.029,37.030,35.017,39]nonatriaconta-2(21),3,6,8,10,13(39),14,16,19,23,25,27(38),29(37),30,32,34-hexadecaene has a molecular weight of 920.71 g/mol, XLogP of 13.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 15,25-dinaphthalen-2-yl-12,28-diphenyl-18,22-dioxa-36-thia-12,28-diaza-1,5-diboradecacyclo[21.14.1.15,13.02,21.04,19.06,11.027,38.029,37.030,35.017,39]nonatriaconta-2(21),3,6,8,10,13(39),14,16,19,23,25,27(38),29(37),30,32,34-hexadecaene is sourced from PubChem (CID 164735425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).