7,13,26,32-tetraphenyl-7,13,26,32-tetraza-1,20-diboradecacyclo[25.11.1.18,12.02,25.05,24.06,21.014,19.031,39.033,38.020,40]tetraconta-2(25),3,5(24),6(21),8,10,12(40),14,16,18,22,27,29,31(39),33,35,37-heptadecaene

C58H38B2N4 — CID 123385638

About 7,13,26,32-tetraphenyl-7,13,26,32-tetraza-1,20-diboradecacyclo[25.11.1.18,12.02,25.05,24.06,21.014,19.031,39.033,38.020,40]tetraconta-2(25),3,5(24),6(21),8,10,12(40),14,16,18,22,27,29,31(39),33,35,37-heptadecaene

7,13,26,32-tetraphenyl-7,13,26,32-tetraza-1,20-diboradecacyclo[25.11.1.18,12.02,25.05,24.06,21.014,19.031,39.033,38.020,40]tetraconta-2(25),3,5(24),6(21),8,10,12(40),14,16,18,22,27,29,31(39),33,35,37-heptadecaene (PubChem CID 123385638) has the molecular formula C58H38B2N4 and a molecular weight of 812.59 g/mol. Its IUPAC name is 7,13,26,32-tetraphenyl-7,13,26,32-tetraza-1,20-diboradecacyclo[25.11.1.18,12.02,25.05,24.06,21.014,19.031,39.033,38.020,40]tetraconta-2(25),3,5(24),6(21),8,10,12(40),14,16,18,22,27,29,31(39),33,35,37-heptadecaene.

Molecular Properties

• Compound Name: 7,13,26,32-tetraphenyl-7,13,26,32-tetraza-1,20-diboradecacyclo[25.11.1.18,12.02,25.05,24.06,21.014,19.031,39.033,38.020,40]tetraconta-2(25),3,5(24),6(21),8,10,12(40),14,16,18,22,27,29,31(39),33,35,37-heptadecaene
• PubChem CID: 123385638
• Molecular Formula: C58H38B2N4
• Molecular Weight: 812.59 g/mol
• Exact Mass: 812.33
• IUPAC Name: 7,13,26,32-tetraphenyl-7,13,26,32-tetraza-1,20-diboradecacyclo[25.11.1.18,12.02,25.05,24.06,21.014,19.031,39.033,38.020,40]tetraconta-2(25),3,5(24),6(21),8,10,12(40),14,16,18,22,27,29,31(39),33,35,37-heptadecaene
• SMILES: c1ccc(N2c3ccccc3B3c4ccc5c6c(ccc5c4N(c4ccccc4)c4cccc2c43)B2c3ccccc3N(c3ccccc3)c3cccc(c32)N6c2ccccc2)cc1
• InChI: InChI=1S/C58H38B2N4/c1-5-19-39(20-6-1)61-49-29-15-13-27-45(49)59-47-37-35-44-43(57(47)63(41-23-9-3-10-24-41)53-33-17-31-51(61)55(53)59)36-38-48-58(44)64(42-25-11-4-12-26-42)54-34-18-32-52-56(54)60(48)46-28-14-16-30-50(46)62(52)40-21-7-2-8-22-40/h1-38H
• InChIKey: VYEHWQHKKJEYSF-UHFFFAOYSA-N
• XLogP: 11.01
• TPSA: 12.96 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.59
LogP ≤ 5	11.01
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 7,13,26,32-tetraphenyl-7,13,26,32-tetraza-1,20-diboradecacyclo[25.11.1.18,12.02,25.05,24.06,21.014,19.031,39.033,38.020,40]tetraconta-2(25),3,5(24),6(21),8,10,12(40),14,16,18,22,27,29,31(39),33,35,37-heptadecaene?

The IUPAC name of 7,13,26,32-tetraphenyl-7,13,26,32-tetraza-1,20-diboradecacyclo[25.11.1.18,12.02,25.05,24.06,21.014,19.031,39.033,38.020,40]tetraconta-2(25),3,5(24),6(21),8,10,12(40),14,16,18,22,27,29,31(39),33,35,37-heptadecaene (CID 123385638) is 7,13,26,32-tetraphenyl-7,13,26,32-tetraza-1,20-diboradecacyclo[25.11.1.18,12.02,25.05,24.06,21.014,19.031,39.033,38.020,40]tetraconta-2(25),3,5(24),6(21),8,10,12(40),14,16,18,22,27,29,31(39),33,35,37-heptadecaene.

What is the SMILES notation for 7,13,26,32-tetraphenyl-7,13,26,32-tetraza-1,20-diboradecacyclo[25.11.1.18,12.02,25.05,24.06,21.014,19.031,39.033,38.020,40]tetraconta-2(25),3,5(24),6(21),8,10,12(40),14,16,18,22,27,29,31(39),33,35,37-heptadecaene?

The canonical SMILES for 7,13,26,32-tetraphenyl-7,13,26,32-tetraza-1,20-diboradecacyclo[25.11.1.18,12.02,25.05,24.06,21.014,19.031,39.033,38.020,40]tetraconta-2(25),3,5(24),6(21),8,10,12(40),14,16,18,22,27,29,31(39),33,35,37-heptadecaene is c1ccc(N2c3ccccc3B3c4ccc5c6c(ccc5c4N(c4ccccc4)c4cccc2c43)B2c3ccccc3N(c3ccccc3)c3cccc(c32)N6c2ccccc2)cc1.

What is the InChIKey of 7,13,26,32-tetraphenyl-7,13,26,32-tetraza-1,20-diboradecacyclo[25.11.1.18,12.02,25.05,24.06,21.014,19.031,39.033,38.020,40]tetraconta-2(25),3,5(24),6(21),8,10,12(40),14,16,18,22,27,29,31(39),33,35,37-heptadecaene?

The InChIKey is VYEHWQHKKJEYSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H38B2N4/c1-5-19-39(20-6-1)61-49-29-15-13-27-45(49)59-47-37-35-44-43(57(47)63(41-23-9-3-10-24-41)53-33-17-31-51(61)55(53)59)36-38-48-58(44)64(42-25-11-4-12-26-42)54-34-18-32-52-56(54)60(48)46-28-14-16-30-50(46)62(52)40-21-7-2-8-22-40/h1-38H.

What are the key properties of 7,13,26,32-tetraphenyl-7,13,26,32-tetraza-1,20-diboradecacyclo[25.11.1.18,12.02,25.05,24.06,21.014,19.031,39.033,38.020,40]tetraconta-2(25),3,5(24),6(21),8,10,12(40),14,16,18,22,27,29,31(39),33,35,37-heptadecaene?

7,13,26,32-tetraphenyl-7,13,26,32-tetraza-1,20-diboradecacyclo[25.11.1.18,12.02,25.05,24.06,21.014,19.031,39.033,38.020,40]tetraconta-2(25),3,5(24),6(21),8,10,12(40),14,16,18,22,27,29,31(39),33,35,37-heptadecaene has a molecular weight of 812.59 g/mol, XLogP of 11.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7,13,26,32-tetraphenyl-7,13,26,32-tetraza-1,20-diboradecacyclo[25.11.1.18,12.02,25.05,24.06,21.014,19.031,39.033,38.020,40]tetraconta-2(25),3,5(24),6(21),8,10,12(40),14,16,18,22,27,29,31(39),33,35,37-heptadecaene is sourced from PubChem (CID 123385638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).