27-naphthalen-2-yl-10,14-diphenyl-10,14-diaza-3,21-diboradecacyclo[19.13.1.122,26.02,11.03,32.04,9.013,35.015,20.028,33.034,36]hexatriaconta-1,4,6,8,11,13(35),15,17,19,22,24,26,28,30,32,34(36)-hexadecaene

C54H32B2N2 — CID 176589782

About 27-naphthalen-2-yl-10,14-diphenyl-10,14-diaza-3,21-diboradecacyclo[19.13.1.122,26.02,11.03,32.04,9.013,35.015,20.028,33.034,36]hexatriaconta-1,4,6,8,11,13(35),15,17,19,22,24,26,28,30,32,34(36)-hexadecaene

27-naphthalen-2-yl-10,14-diphenyl-10,14-diaza-3,21-diboradecacyclo[19.13.1.122,26.02,11.03,32.04,9.013,35.015,20.028,33.034,36]hexatriaconta-1,4,6,8,11,13(35),15,17,19,22,24,26,28,30,32,34(36)-hexadecaene (PubChem CID 176589782) has the molecular formula C54H32B2N2 and a molecular weight of 730.49 g/mol. Its IUPAC name is 27-naphthalen-2-yl-10,14-diphenyl-10,14-diaza-3,21-diboradecacyclo[19.13.1.122,26.02,11.03,32.04,9.013,35.015,20.028,33.034,36]hexatriaconta-1,4,6,8,11,13(35),15,17,19,22,24,26,28,30,32,34(36)-hexadecaene.

Molecular Properties

• Compound Name: 27-naphthalen-2-yl-10,14-diphenyl-10,14-diaza-3,21-diboradecacyclo[19.13.1.122,26.02,11.03,32.04,9.013,35.015,20.028,33.034,36]hexatriaconta-1,4,6,8,11,13(35),15,17,19,22,24,26,28,30,32,34(36)-hexadecaene
• PubChem CID: 176589782
• Molecular Formula: C54H32B2N2
• Molecular Weight: 730.49 g/mol
• Exact Mass: 730.28
• IUPAC Name: 27-naphthalen-2-yl-10,14-diphenyl-10,14-diaza-3,21-diboradecacyclo[19.13.1.122,26.02,11.03,32.04,9.013,35.015,20.028,33.034,36]hexatriaconta-1,4,6,8,11,13(35),15,17,19,22,24,26,28,30,32,34(36)-hexadecaene
• SMILES: c1ccc(N2c3ccccc3B3c4c2cc2c5c4-c4c6c3cccc6c(-c3ccc6ccccc6c3)c3cccc(c43)B5c3ccccc3N2c2ccccc2)cc1
• InChI: InChI=1S/C54H32B2N2/c1-3-17-36(18-4-1)57-44-27-11-9-23-40(44)55-42-25-13-21-38-48(35-30-29-33-15-7-8-16-34(33)31-35)39-22-14-26-43-50(39)51(49(38)42)52-53(55)46(57)32-47-54(52)56(43)41-24-10-12-28-45(41)58(47)37-19-5-2-6-20-37/h1-32H
• InChIKey: FMACROOHNKGAIY-UHFFFAOYSA-N
• XLogP: 9.71
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.49
LogP ≤ 5	9.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 27-naphthalen-2-yl-10,14-diphenyl-10,14-diaza-3,21-diboradecacyclo[19.13.1.122,26.02,11.03,32.04,9.013,35.015,20.028,33.034,36]hexatriaconta-1,4,6,8,11,13(35),15,17,19,22,24,26,28,30,32,34(36)-hexadecaene?

The IUPAC name of 27-naphthalen-2-yl-10,14-diphenyl-10,14-diaza-3,21-diboradecacyclo[19.13.1.122,26.02,11.03,32.04,9.013,35.015,20.028,33.034,36]hexatriaconta-1,4,6,8,11,13(35),15,17,19,22,24,26,28,30,32,34(36)-hexadecaene (CID 176589782) is 27-naphthalen-2-yl-10,14-diphenyl-10,14-diaza-3,21-diboradecacyclo[19.13.1.122,26.02,11.03,32.04,9.013,35.015,20.028,33.034,36]hexatriaconta-1,4,6,8,11,13(35),15,17,19,22,24,26,28,30,32,34(36)-hexadecaene.

What is the SMILES notation for 27-naphthalen-2-yl-10,14-diphenyl-10,14-diaza-3,21-diboradecacyclo[19.13.1.122,26.02,11.03,32.04,9.013,35.015,20.028,33.034,36]hexatriaconta-1,4,6,8,11,13(35),15,17,19,22,24,26,28,30,32,34(36)-hexadecaene?

The canonical SMILES for 27-naphthalen-2-yl-10,14-diphenyl-10,14-diaza-3,21-diboradecacyclo[19.13.1.122,26.02,11.03,32.04,9.013,35.015,20.028,33.034,36]hexatriaconta-1,4,6,8,11,13(35),15,17,19,22,24,26,28,30,32,34(36)-hexadecaene is c1ccc(N2c3ccccc3B3c4c2cc2c5c4-c4c6c3cccc6c(-c3ccc6ccccc6c3)c3cccc(c43)B5c3ccccc3N2c2ccccc2)cc1.

What is the InChIKey of 27-naphthalen-2-yl-10,14-diphenyl-10,14-diaza-3,21-diboradecacyclo[19.13.1.122,26.02,11.03,32.04,9.013,35.015,20.028,33.034,36]hexatriaconta-1,4,6,8,11,13(35),15,17,19,22,24,26,28,30,32,34(36)-hexadecaene?

The InChIKey is FMACROOHNKGAIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H32B2N2/c1-3-17-36(18-4-1)57-44-27-11-9-23-40(44)55-42-25-13-21-38-48(35-30-29-33-15-7-8-16-34(33)31-35)39-22-14-26-43-50(39)51(49(38)42)52-53(55)46(57)32-47-54(52)56(43)41-24-10-12-28-45(41)58(47)37-19-5-2-6-20-37/h1-32H.

What are the key properties of 27-naphthalen-2-yl-10,14-diphenyl-10,14-diaza-3,21-diboradecacyclo[19.13.1.122,26.02,11.03,32.04,9.013,35.015,20.028,33.034,36]hexatriaconta-1,4,6,8,11,13(35),15,17,19,22,24,26,28,30,32,34(36)-hexadecaene?

27-naphthalen-2-yl-10,14-diphenyl-10,14-diaza-3,21-diboradecacyclo[19.13.1.122,26.02,11.03,32.04,9.013,35.015,20.028,33.034,36]hexatriaconta-1,4,6,8,11,13(35),15,17,19,22,24,26,28,30,32,34(36)-hexadecaene has a molecular weight of 730.49 g/mol, XLogP of 9.71, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 27-naphthalen-2-yl-10,14-diphenyl-10,14-diaza-3,21-diboradecacyclo[19.13.1.122,26.02,11.03,32.04,9.013,35.015,20.028,33.034,36]hexatriaconta-1,4,6,8,11,13(35),15,17,19,22,24,26,28,30,32,34(36)-hexadecaene is sourced from PubChem (CID 176589782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).