12,18,22,28-tetraphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-14,16,24,26-tetracarbonitrile

C58H32B2N8 — CID 157232342

About 12,18,22,28-tetraphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-14,16,24,26-tetracarbonitrile

12,18,22,28-tetraphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-14,16,24,26-tetracarbonitrile (PubChem CID 157232342) has the molecular formula C58H32B2N8 and a molecular weight of 862.57 g/mol. Its IUPAC name is 12,18,22,28-tetraphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-14,16,24,26-tetracarbonitrile.

Molecular Properties

• Compound Name: 12,18,22,28-tetraphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-14,16,24,26-tetracarbonitrile
• PubChem CID: 157232342
• Molecular Formula: C58H32B2N8
• Molecular Weight: 862.57 g/mol
• Exact Mass: 862.29
• IUPAC Name: 12,18,22,28-tetraphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-14,16,24,26-tetracarbonitrile
• SMILES: N#Cc1cc(C#N)c2c3c1N(c1ccccc1)c1ccccc1B3c1cc3c(cc1N2c1ccccc1)N(c1ccccc1)c1c(C#N)cc(C#N)c2c1B3c1ccccc1N2c1ccccc1
• InChI: InChI=1S/C58H32B2N8/c61-33-37-29-39(35-63)57-53-55(37)65(41-17-5-1-6-18-41)49-27-15-13-25-45(49)59(53)47-31-48-52(32-51(47)67(57)43-21-9-3-10-22-43)68(44-23-11-4-12-24-44)58-40(36-64)30-38(34-62)56-54(58)60(48)46-26-14-16-28-50(46)66(56)42-19-7-2-8-20-42/h1-32H
• InChIKey: HJDHHQCRCYYUBV-UHFFFAOYSA-N
• XLogP: 9.34
• TPSA: 108.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	862.57
LogP ≤ 5	9.34
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 12,18,22,28-tetraphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-14,16,24,26-tetracarbonitrile?

The IUPAC name of 12,18,22,28-tetraphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-14,16,24,26-tetracarbonitrile (CID 157232342) is 12,18,22,28-tetraphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-14,16,24,26-tetracarbonitrile.

What is the SMILES notation for 12,18,22,28-tetraphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-14,16,24,26-tetracarbonitrile?

The canonical SMILES for 12,18,22,28-tetraphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-14,16,24,26-tetracarbonitrile is N#Cc1cc(C#N)c2c3c1N(c1ccccc1)c1ccccc1B3c1cc3c(cc1N2c1ccccc1)N(c1ccccc1)c1c(C#N)cc(C#N)c2c1B3c1ccccc1N2c1ccccc1.

What is the InChIKey of 12,18,22,28-tetraphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-14,16,24,26-tetracarbonitrile?

The InChIKey is HJDHHQCRCYYUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H32B2N8/c61-33-37-29-39(35-63)57-53-55(37)65(41-17-5-1-6-18-41)49-27-15-13-25-45(49)59(53)47-31-48-52(32-51(47)67(57)43-21-9-3-10-22-43)68(44-23-11-4-12-24-44)58-40(36-64)30-38(34-62)56-54(58)60(48)46-26-14-16-28-50(46)66(56)42-19-7-2-8-20-42/h1-32H.

What are the key properties of 12,18,22,28-tetraphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-14,16,24,26-tetracarbonitrile?

12,18,22,28-tetraphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-14,16,24,26-tetracarbonitrile has a molecular weight of 862.57 g/mol, XLogP of 9.34, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 12,18,22,28-tetraphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-14,16,24,26-tetracarbonitrile is sourced from PubChem (CID 157232342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).