12,18,22,28-tetraphenyl-10,12,14,16,18,20,22,28-octaza-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(11),7,9,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene

C50H32B2N8 — CID 169021223

About 12,18,22,28-tetraphenyl-10,12,14,16,18,20,22,28-octaza-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(11),7,9,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene

12,18,22,28-tetraphenyl-10,12,14,16,18,20,22,28-octaza-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(11),7,9,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene (PubChem CID 169021223) has the molecular formula C50H32B2N8 and a molecular weight of 766.49 g/mol. Its IUPAC name is 12,18,22,28-tetraphenyl-10,12,14,16,18,20,22,28-octaza-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(11),7,9,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene.

Molecular Properties

• Compound Name: 12,18,22,28-tetraphenyl-10,12,14,16,18,20,22,28-octaza-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(11),7,9,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene
• PubChem CID: 169021223
• Molecular Formula: C50H32B2N8
• Molecular Weight: 766.49 g/mol
• Exact Mass: 766.29
• IUPAC Name: 12,18,22,28-tetraphenyl-10,12,14,16,18,20,22,28-octaza-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(11),7,9,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene
• SMILES: c1ccc(N2c3ccccc3B3c4cc5c(nc4N(c4ccccc4)c4cccc2c43)N(c2ccccc2)c2ncnc3c2B5c2cccnc2N3c2ccccc2)cc1
• InChI: InChI=1S/C50H32B2N8/c1-5-17-33(18-6-1)57-41-27-14-13-25-37(41)51-39-31-40-48(56-47(39)58(34-19-7-2-8-20-34)43-29-15-28-42(57)44(43)51)60(36-23-11-4-12-24-36)50-45-49(54-32-55-50)59(35-21-9-3-10-22-35)46-38(52(40)45)26-16-30-53-46/h1-32H
• InChIKey: JKKIGZBYAZHAOI-UHFFFAOYSA-N
• XLogP: 7.43
• TPSA: 64.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.49
LogP ≤ 5	7.43
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-10,12,14,16,18,20,22,28-octaza-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(11),7,9,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene?

The IUPAC name of 12,18,22,28-tetraphenyl-10,12,14,16,18,20,22,28-octaza-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(11),7,9,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene (CID 169021223) is 12,18,22,28-tetraphenyl-10,12,14,16,18,20,22,28-octaza-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(11),7,9,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene.

What is the SMILES notation for 12,18,22,28-tetraphenyl-10,12,14,16,18,20,22,28-octaza-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(11),7,9,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene?

The canonical SMILES for 12,18,22,28-tetraphenyl-10,12,14,16,18,20,22,28-octaza-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(11),7,9,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene is c1ccc(N2c3ccccc3B3c4cc5c(nc4N(c4ccccc4)c4cccc2c43)N(c2ccccc2)c2ncnc3c2B5c2cccnc2N3c2ccccc2)cc1.

What is the InChIKey of 12,18,22,28-tetraphenyl-10,12,14,16,18,20,22,28-octaza-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(11),7,9,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene?

The InChIKey is JKKIGZBYAZHAOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H32B2N8/c1-5-17-33(18-6-1)57-41-27-14-13-25-37(41)51-39-31-40-48(56-47(39)58(34-19-7-2-8-20-34)43-29-15-28-42(57)44(43)51)60(36-23-11-4-12-24-36)50-45-49(54-32-55-50)59(35-21-9-3-10-22-35)46-38(52(40)45)26-16-30-53-46/h1-32H.

What are the key properties of 12,18,22,28-tetraphenyl-10,12,14,16,18,20,22,28-octaza-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(11),7,9,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene?

12,18,22,28-tetraphenyl-10,12,14,16,18,20,22,28-octaza-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(11),7,9,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene has a molecular weight of 766.49 g/mol, XLogP of 7.43, 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-10,12,14,16,18,20,22,28-octaza-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(11),7,9,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene is sourced from PubChem (CID 169021223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).