20,26-diphenyl-6,20,26,40-tetraza-1-boratridecacyclo[23.19.1.16,13.129,33.02,19.05,18.07,12.021,45.027,44.028,41.034,39.017,47.040,46]heptatetraconta-2(19),3,5(18),7,9,11,13(47),14,16,21(45),22,24,27(44),28(41),29,31,33(46),34,36,38,42-henicosaene

C54H31BN4 — CID 167378074

About 20,26-diphenyl-6,20,26,40-tetraza-1-boratridecacyclo[23.19.1.16,13.129,33.02,19.05,18.07,12.021,45.027,44.028,41.034,39.017,47.040,46]heptatetraconta-2(19),3,5(18),7,9,11,13(47),14,16,21(45),22,24,27(44),28(41),29,31,33(46),34,36,38,42-henicosaene

20,26-diphenyl-6,20,26,40-tetraza-1-boratridecacyclo[23.19.1.16,13.129,33.02,19.05,18.07,12.021,45.027,44.028,41.034,39.017,47.040,46]heptatetraconta-2(19),3,5(18),7,9,11,13(47),14,16,21(45),22,24,27(44),28(41),29,31,33(46),34,36,38,42-henicosaene (PubChem CID 167378074) has the molecular formula C54H31BN4 and a molecular weight of 746.68 g/mol. Its IUPAC name is 20,26-diphenyl-6,20,26,40-tetraza-1-boratridecacyclo[23.19.1.16,13.129,33.02,19.05,18.07,12.021,45.027,44.028,41.034,39.017,47.040,46]heptatetraconta-2(19),3,5(18),7,9,11,13(47),14,16,21(45),22,24,27(44),28(41),29,31,33(46),34,36,38,42-henicosaene.

Molecular Properties

• Compound Name: 20,26-diphenyl-6,20,26,40-tetraza-1-boratridecacyclo[23.19.1.16,13.129,33.02,19.05,18.07,12.021,45.027,44.028,41.034,39.017,47.040,46]heptatetraconta-2(19),3,5(18),7,9,11,13(47),14,16,21(45),22,24,27(44),28(41),29,31,33(46),34,36,38,42-henicosaene
• PubChem CID: 167378074
• Molecular Formula: C54H31BN4
• Molecular Weight: 746.68 g/mol
• Exact Mass: 746.26
• IUPAC Name: 20,26-diphenyl-6,20,26,40-tetraza-1-boratridecacyclo[23.19.1.16,13.129,33.02,19.05,18.07,12.021,45.027,44.028,41.034,39.017,47.040,46]heptatetraconta-2(19),3,5(18),7,9,11,13(47),14,16,21(45),22,24,27(44),28(41),29,31,33(46),34,36,38,42-henicosaene
• SMILES: c1ccc(N2c3cccc4c3B(c3ccc5c(c32)c2cccc3c6ccccc6n5c32)c2ccc3c(c2N4c2ccccc2)c2cccc4c5ccccc5n3c42)cc1
• InChI: InChI=1S/C54H31BN4/c1-3-14-32(15-4-1)56-46-26-13-27-47-50(46)55(40-28-30-44-48(53(40)56)38-22-11-20-36-34-18-7-9-24-42(34)58(44)51(36)38)41-29-31-45-49(54(41)57(47)33-16-5-2-6-17-33)39-23-12-21-37-35-19-8-10-25-43(35)59(45)52(37)39/h1-31H
• InChIKey: UNSNDBNSTAPXKO-UHFFFAOYSA-N
• XLogP: 12.07
• TPSA: 15.30 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.68
LogP ≤ 5	12.07
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 20,26-diphenyl-6,20,26,40-tetraza-1-boratridecacyclo[23.19.1.16,13.129,33.02,19.05,18.07,12.021,45.027,44.028,41.034,39.017,47.040,46]heptatetraconta-2(19),3,5(18),7,9,11,13(47),14,16,21(45),22,24,27(44),28(41),29,31,33(46),34,36,38,42-henicosaene?

The IUPAC name of 20,26-diphenyl-6,20,26,40-tetraza-1-boratridecacyclo[23.19.1.16,13.129,33.02,19.05,18.07,12.021,45.027,44.028,41.034,39.017,47.040,46]heptatetraconta-2(19),3,5(18),7,9,11,13(47),14,16,21(45),22,24,27(44),28(41),29,31,33(46),34,36,38,42-henicosaene (CID 167378074) is 20,26-diphenyl-6,20,26,40-tetraza-1-boratridecacyclo[23.19.1.16,13.129,33.02,19.05,18.07,12.021,45.027,44.028,41.034,39.017,47.040,46]heptatetraconta-2(19),3,5(18),7,9,11,13(47),14,16,21(45),22,24,27(44),28(41),29,31,33(46),34,36,38,42-henicosaene.

What is the SMILES notation for 20,26-diphenyl-6,20,26,40-tetraza-1-boratridecacyclo[23.19.1.16,13.129,33.02,19.05,18.07,12.021,45.027,44.028,41.034,39.017,47.040,46]heptatetraconta-2(19),3,5(18),7,9,11,13(47),14,16,21(45),22,24,27(44),28(41),29,31,33(46),34,36,38,42-henicosaene?

The canonical SMILES for 20,26-diphenyl-6,20,26,40-tetraza-1-boratridecacyclo[23.19.1.16,13.129,33.02,19.05,18.07,12.021,45.027,44.028,41.034,39.017,47.040,46]heptatetraconta-2(19),3,5(18),7,9,11,13(47),14,16,21(45),22,24,27(44),28(41),29,31,33(46),34,36,38,42-henicosaene is c1ccc(N2c3cccc4c3B(c3ccc5c(c32)c2cccc3c6ccccc6n5c32)c2ccc3c(c2N4c2ccccc2)c2cccc4c5ccccc5n3c42)cc1.

What is the InChIKey of 20,26-diphenyl-6,20,26,40-tetraza-1-boratridecacyclo[23.19.1.16,13.129,33.02,19.05,18.07,12.021,45.027,44.028,41.034,39.017,47.040,46]heptatetraconta-2(19),3,5(18),7,9,11,13(47),14,16,21(45),22,24,27(44),28(41),29,31,33(46),34,36,38,42-henicosaene?

The InChIKey is UNSNDBNSTAPXKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H31BN4/c1-3-14-32(15-4-1)56-46-26-13-27-47-50(46)55(40-28-30-44-48(53(40)56)38-22-11-20-36-34-18-7-9-24-42(34)58(44)51(36)38)41-29-31-45-49(54(41)57(47)33-16-5-2-6-17-33)39-23-12-21-37-35-19-8-10-25-43(35)59(45)52(37)39/h1-31H.

What are the key properties of 20,26-diphenyl-6,20,26,40-tetraza-1-boratridecacyclo[23.19.1.16,13.129,33.02,19.05,18.07,12.021,45.027,44.028,41.034,39.017,47.040,46]heptatetraconta-2(19),3,5(18),7,9,11,13(47),14,16,21(45),22,24,27(44),28(41),29,31,33(46),34,36,38,42-henicosaene?

20,26-diphenyl-6,20,26,40-tetraza-1-boratridecacyclo[23.19.1.16,13.129,33.02,19.05,18.07,12.021,45.027,44.028,41.034,39.017,47.040,46]heptatetraconta-2(19),3,5(18),7,9,11,13(47),14,16,21(45),22,24,27(44),28(41),29,31,33(46),34,36,38,42-henicosaene has a molecular weight of 746.68 g/mol, XLogP of 12.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 20,26-diphenyl-6,20,26,40-tetraza-1-boratridecacyclo[23.19.1.16,13.129,33.02,19.05,18.07,12.021,45.027,44.028,41.034,39.017,47.040,46]heptatetraconta-2(19),3,5(18),7,9,11,13(47),14,16,21(45),22,24,27(44),28(41),29,31,33(46),34,36,38,42-henicosaene is sourced from PubChem (CID 167378074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).