26-phenyl-23,29-diaza-1-borapentadecacyclo[26.22.1.112,16.132,36.02,22.05,21.06,11.019,23.024,51.029,33.030,50.031,47.041,46.020,53.040,52]tripentaconta-2(22),3,5(21),6,8,10,12,14,16(53),17,19,24,26,28(51),30(50),31(47),32,34,36(52),37,39,41,43,45,48-pentacosaene

C56H29BN2 — CID 176826307

About 26-phenyl-23,29-diaza-1-borapentadecacyclo[26.22.1.112,16.132,36.02,22.05,21.06,11.019,23.024,51.029,33.030,50.031,47.041,46.020,53.040,52]tripentaconta-2(22),3,5(21),6,8,10,12,14,16(53),17,19,24,26,28(51),30(50),31(47),32,34,36(52),37,39,41,43,45,48-pentacosaene

26-phenyl-23,29-diaza-1-borapentadecacyclo[26.22.1.112,16.132,36.02,22.05,21.06,11.019,23.024,51.029,33.030,50.031,47.041,46.020,53.040,52]tripentaconta-2(22),3,5(21),6,8,10,12,14,16(53),17,19,24,26,28(51),30(50),31(47),32,34,36(52),37,39,41,43,45,48-pentacosaene (PubChem CID 176826307) has the molecular formula C56H29BN2 and a molecular weight of 740.67 g/mol. Its IUPAC name is 26-phenyl-23,29-diaza-1-borapentadecacyclo[26.22.1.112,16.132,36.02,22.05,21.06,11.019,23.024,51.029,33.030,50.031,47.041,46.020,53.040,52]tripentaconta-2(22),3,5(21),6,8,10,12,14,16(53),17,19,24,26,28(51),30(50),31(47),32,34,36(52),37,39,41,43,45,48-pentacosaene.

Molecular Properties

• Compound Name: 26-phenyl-23,29-diaza-1-borapentadecacyclo[26.22.1.112,16.132,36.02,22.05,21.06,11.019,23.024,51.029,33.030,50.031,47.041,46.020,53.040,52]tripentaconta-2(22),3,5(21),6,8,10,12,14,16(53),17,19,24,26,28(51),30(50),31(47),32,34,36(52),37,39,41,43,45,48-pentacosaene
• PubChem CID: 176826307
• Molecular Formula: C56H29BN2
• Molecular Weight: 740.67 g/mol
• Exact Mass: 740.24
• IUPAC Name: 26-phenyl-23,29-diaza-1-borapentadecacyclo[26.22.1.112,16.132,36.02,22.05,21.06,11.019,23.024,51.029,33.030,50.031,47.041,46.020,53.040,52]tripentaconta-2(22),3,5(21),6,8,10,12,14,16(53),17,19,24,26,28(51),30(50),31(47),32,34,36(52),37,39,41,43,45,48-pentacosaene
• SMILES: c1ccc(-c2cc3c4c(c2)-n2c5ccc6cccc7c6c5c5c(ccc(c52)B4c2ccc4c5c6c8c(cccc8ccc6n-3c25)-c2ccccc2-4)-c2ccccc2-7)cc1
• InChI: InChI=1S/C56H29BN2/c1-2-10-30(11-3-1)33-28-46-54-47(29-33)59-45-27-21-32-13-9-19-39-35-15-5-7-17-37(35)41-23-25-43(56(59)51(41)53(45)49(32)39)57(54)42-24-22-40-36-16-6-4-14-34(36)38-18-8-12-31-20-26-44-52(48(31)38)50(40)55(42)58(44)46/h1-29H
• InChIKey: JKZWLHVWFFKFAX-UHFFFAOYSA-N
• XLogP: 12.29
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.67
LogP ≤ 5	12.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 26-phenyl-23,29-diaza-1-borapentadecacyclo[26.22.1.112,16.132,36.02,22.05,21.06,11.019,23.024,51.029,33.030,50.031,47.041,46.020,53.040,52]tripentaconta-2(22),3,5(21),6,8,10,12,14,16(53),17,19,24,26,28(51),30(50),31(47),32,34,36(52),37,39,41,43,45,48-pentacosaene?

The IUPAC name of 26-phenyl-23,29-diaza-1-borapentadecacyclo[26.22.1.112,16.132,36.02,22.05,21.06,11.019,23.024,51.029,33.030,50.031,47.041,46.020,53.040,52]tripentaconta-2(22),3,5(21),6,8,10,12,14,16(53),17,19,24,26,28(51),30(50),31(47),32,34,36(52),37,39,41,43,45,48-pentacosaene (CID 176826307) is 26-phenyl-23,29-diaza-1-borapentadecacyclo[26.22.1.112,16.132,36.02,22.05,21.06,11.019,23.024,51.029,33.030,50.031,47.041,46.020,53.040,52]tripentaconta-2(22),3,5(21),6,8,10,12,14,16(53),17,19,24,26,28(51),30(50),31(47),32,34,36(52),37,39,41,43,45,48-pentacosaene.

What is the SMILES notation for 26-phenyl-23,29-diaza-1-borapentadecacyclo[26.22.1.112,16.132,36.02,22.05,21.06,11.019,23.024,51.029,33.030,50.031,47.041,46.020,53.040,52]tripentaconta-2(22),3,5(21),6,8,10,12,14,16(53),17,19,24,26,28(51),30(50),31(47),32,34,36(52),37,39,41,43,45,48-pentacosaene?

The canonical SMILES for 26-phenyl-23,29-diaza-1-borapentadecacyclo[26.22.1.112,16.132,36.02,22.05,21.06,11.019,23.024,51.029,33.030,50.031,47.041,46.020,53.040,52]tripentaconta-2(22),3,5(21),6,8,10,12,14,16(53),17,19,24,26,28(51),30(50),31(47),32,34,36(52),37,39,41,43,45,48-pentacosaene is c1ccc(-c2cc3c4c(c2)-n2c5ccc6cccc7c6c5c5c(ccc(c52)B4c2ccc4c5c6c8c(cccc8ccc6n-3c25)-c2ccccc2-4)-c2ccccc2-7)cc1.

What is the InChIKey of 26-phenyl-23,29-diaza-1-borapentadecacyclo[26.22.1.112,16.132,36.02,22.05,21.06,11.019,23.024,51.029,33.030,50.031,47.041,46.020,53.040,52]tripentaconta-2(22),3,5(21),6,8,10,12,14,16(53),17,19,24,26,28(51),30(50),31(47),32,34,36(52),37,39,41,43,45,48-pentacosaene?

The InChIKey is JKZWLHVWFFKFAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H29BN2/c1-2-10-30(11-3-1)33-28-46-54-47(29-33)59-45-27-21-32-13-9-19-39-35-15-5-7-17-37(35)41-23-25-43(56(59)51(41)53(45)49(32)39)57(54)42-24-22-40-36-16-6-4-14-34(36)38-18-8-12-31-20-26-44-52(48(31)38)50(40)55(42)58(44)46/h1-29H.

What are the key properties of 26-phenyl-23,29-diaza-1-borapentadecacyclo[26.22.1.112,16.132,36.02,22.05,21.06,11.019,23.024,51.029,33.030,50.031,47.041,46.020,53.040,52]tripentaconta-2(22),3,5(21),6,8,10,12,14,16(53),17,19,24,26,28(51),30(50),31(47),32,34,36(52),37,39,41,43,45,48-pentacosaene?

26-phenyl-23,29-diaza-1-borapentadecacyclo[26.22.1.112,16.132,36.02,22.05,21.06,11.019,23.024,51.029,33.030,50.031,47.041,46.020,53.040,52]tripentaconta-2(22),3,5(21),6,8,10,12,14,16(53),17,19,24,26,28(51),30(50),31(47),32,34,36(52),37,39,41,43,45,48-pentacosaene has a molecular weight of 740.67 g/mol, XLogP of 12.29, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 26-phenyl-23,29-diaza-1-borapentadecacyclo[26.22.1.112,16.132,36.02,22.05,21.06,11.019,23.024,51.029,33.030,50.031,47.041,46.020,53.040,52]tripentaconta-2(22),3,5(21),6,8,10,12,14,16(53),17,19,24,26,28(51),30(50),31(47),32,34,36(52),37,39,41,43,45,48-pentacosaene is sourced from PubChem (CID 176826307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).