27-phenyl-10,14-dioxa-27,34-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(36),23,25,28,30,32-pentadecaene

C36H20B2N2O2 — CID 168813584

About 27-phenyl-10,14-dioxa-27,34-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(36),23,25,28,30,32-pentadecaene

27-phenyl-10,14-dioxa-27,34-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(36),23,25,28,30,32-pentadecaene (PubChem CID 168813584) has the molecular formula C36H20B2N2O2 and a molecular weight of 534.19 g/mol. Its IUPAC name is 27-phenyl-10,14-dioxa-27,34-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(36),23,25,28,30,32-pentadecaene.

Molecular Properties

• Compound Name: 27-phenyl-10,14-dioxa-27,34-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(36),23,25,28,30,32-pentadecaene
• PubChem CID: 168813584
• Molecular Formula: C36H20B2N2O2
• Molecular Weight: 534.19 g/mol
• Exact Mass: 534.17
• IUPAC Name: 27-phenyl-10,14-dioxa-27,34-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(36),23,25,28,30,32-pentadecaene
• SMILES: c1ccc(N2c3cccc4c3N3c5c(cccc52)B2c5ccccc5Oc5cc6c(c3c52)B4c2ccccc2O6)cc1
• InChI: InChI=1S/C36H20B2N2O2/c1-2-10-21(11-3-1)39-26-16-8-14-24-34(26)40-35-25(15-9-17-27(35)39)38-23-13-5-7-19-29(23)42-31-20-30-32(36(40)33(31)38)37(24)22-12-4-6-18-28(22)41-30/h1-20H
• InChIKey: TTYLDFJPTKUAFW-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 24.94 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.19
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 27-phenyl-10,14-dioxa-27,34-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(36),23,25,28,30,32-pentadecaene?

The IUPAC name of 27-phenyl-10,14-dioxa-27,34-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(36),23,25,28,30,32-pentadecaene (CID 168813584) is 27-phenyl-10,14-dioxa-27,34-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(36),23,25,28,30,32-pentadecaene.

What is the SMILES notation for 27-phenyl-10,14-dioxa-27,34-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(36),23,25,28,30,32-pentadecaene?

The canonical SMILES for 27-phenyl-10,14-dioxa-27,34-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(36),23,25,28,30,32-pentadecaene is c1ccc(N2c3cccc4c3N3c5c(cccc52)B2c5ccccc5Oc5cc6c(c3c52)B4c2ccccc2O6)cc1.

What is the InChIKey of 27-phenyl-10,14-dioxa-27,34-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(36),23,25,28,30,32-pentadecaene?

The InChIKey is TTYLDFJPTKUAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H20B2N2O2/c1-2-10-21(11-3-1)39-26-16-8-14-24-34(26)40-35-25(15-9-17-27(35)39)38-23-13-5-7-19-29(23)42-31-20-30-32(36(40)33(31)38)37(24)22-12-4-6-18-28(22)41-30/h1-20H.

What are the key properties of 27-phenyl-10,14-dioxa-27,34-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(36),23,25,28,30,32-pentadecaene?

27-phenyl-10,14-dioxa-27,34-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(36),23,25,28,30,32-pentadecaene has a molecular weight of 534.19 g/mol, XLogP of 4.81, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 27-phenyl-10,14-dioxa-27,34-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(36),23,25,28,30,32-pentadecaene is sourced from PubChem (CID 168813584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).