20,26,31,31-tetraphenyl-6,20,26-triaza-1-boraundecacyclo[19.18.1.16,13.02,19.05,18.07,12.025,40.027,39.030,38.032,37.017,41]hentetraconta-2(19),3,5(18),7,9,11,13(41),14,16,21,23,25(40),27(39),28,30(38)-pentadecaene

C61H44BN3 — CID 167378002

About 20,26,31,31-tetraphenyl-6,20,26-triaza-1-boraundecacyclo[19.18.1.16,13.02,19.05,18.07,12.025,40.027,39.030,38.032,37.017,41]hentetraconta-2(19),3,5(18),7,9,11,13(41),14,16,21,23,25(40),27(39),28,30(38)-pentadecaene

20,26,31,31-tetraphenyl-6,20,26-triaza-1-boraundecacyclo[19.18.1.16,13.02,19.05,18.07,12.025,40.027,39.030,38.032,37.017,41]hentetraconta-2(19),3,5(18),7,9,11,13(41),14,16,21,23,25(40),27(39),28,30(38)-pentadecaene (PubChem CID 167378002) has the molecular formula C61H44BN3 and a molecular weight of 829.86 g/mol. Its IUPAC name is 20,26,31,31-tetraphenyl-6,20,26-triaza-1-boraundecacyclo[19.18.1.16,13.02,19.05,18.07,12.025,40.027,39.030,38.032,37.017,41]hentetraconta-2(19),3,5(18),7,9,11,13(41),14,16,21,23,25(40),27(39),28,30(38)-pentadecaene.

Molecular Properties

• Compound Name: 20,26,31,31-tetraphenyl-6,20,26-triaza-1-boraundecacyclo[19.18.1.16,13.02,19.05,18.07,12.025,40.027,39.030,38.032,37.017,41]hentetraconta-2(19),3,5(18),7,9,11,13(41),14,16,21,23,25(40),27(39),28,30(38)-pentadecaene
• PubChem CID: 167378002
• Molecular Formula: C61H44BN3
• Molecular Weight: 829.86 g/mol
• Exact Mass: 829.36
• IUPAC Name: 20,26,31,31-tetraphenyl-6,20,26-triaza-1-boraundecacyclo[19.18.1.16,13.02,19.05,18.07,12.025,40.027,39.030,38.032,37.017,41]hentetraconta-2(19),3,5(18),7,9,11,13(41),14,16,21,23,25(40),27(39),28,30(38)-pentadecaene
• SMILES: c1ccc(N2c3cccc4c3B(c3ccc5c(c3N4c3ccccc3)c3cccc4c6ccccc6n5c43)c3c2ccc2c3C3CCCCC3C2(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C61H44BN3/c1-5-19-39(20-6-1)61(40-21-7-2-8-22-40)47-31-15-13-28-45(47)55-48(61)35-37-54-58(55)62-49-36-38-51-56(46-30-17-29-44-43-27-14-16-32-50(43)65(51)59(44)46)60(49)64(42-25-11-4-12-26-42)53-34-18-33-52(57(53)62)63(54)41-23-9-3-10-24-41/h1-12,14,16-27,29-30,32-38,45,47H,13,15,28,31H2
• InChIKey: DLZLVUQHPANOCQ-UHFFFAOYSA-N
• XLogP: 13.54
• TPSA: 10.89 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.86
LogP ≤ 5	13.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 20,26,31,31-tetraphenyl-6,20,26-triaza-1-boraundecacyclo[19.18.1.16,13.02,19.05,18.07,12.025,40.027,39.030,38.032,37.017,41]hentetraconta-2(19),3,5(18),7,9,11,13(41),14,16,21,23,25(40),27(39),28,30(38)-pentadecaene?

The IUPAC name of 20,26,31,31-tetraphenyl-6,20,26-triaza-1-boraundecacyclo[19.18.1.16,13.02,19.05,18.07,12.025,40.027,39.030,38.032,37.017,41]hentetraconta-2(19),3,5(18),7,9,11,13(41),14,16,21,23,25(40),27(39),28,30(38)-pentadecaene (CID 167378002) is 20,26,31,31-tetraphenyl-6,20,26-triaza-1-boraundecacyclo[19.18.1.16,13.02,19.05,18.07,12.025,40.027,39.030,38.032,37.017,41]hentetraconta-2(19),3,5(18),7,9,11,13(41),14,16,21,23,25(40),27(39),28,30(38)-pentadecaene.

What is the SMILES notation for 20,26,31,31-tetraphenyl-6,20,26-triaza-1-boraundecacyclo[19.18.1.16,13.02,19.05,18.07,12.025,40.027,39.030,38.032,37.017,41]hentetraconta-2(19),3,5(18),7,9,11,13(41),14,16,21,23,25(40),27(39),28,30(38)-pentadecaene?

The canonical SMILES for 20,26,31,31-tetraphenyl-6,20,26-triaza-1-boraundecacyclo[19.18.1.16,13.02,19.05,18.07,12.025,40.027,39.030,38.032,37.017,41]hentetraconta-2(19),3,5(18),7,9,11,13(41),14,16,21,23,25(40),27(39),28,30(38)-pentadecaene is c1ccc(N2c3cccc4c3B(c3ccc5c(c3N4c3ccccc3)c3cccc4c6ccccc6n5c43)c3c2ccc2c3C3CCCCC3C2(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 20,26,31,31-tetraphenyl-6,20,26-triaza-1-boraundecacyclo[19.18.1.16,13.02,19.05,18.07,12.025,40.027,39.030,38.032,37.017,41]hentetraconta-2(19),3,5(18),7,9,11,13(41),14,16,21,23,25(40),27(39),28,30(38)-pentadecaene?

The InChIKey is DLZLVUQHPANOCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H44BN3/c1-5-19-39(20-6-1)61(40-21-7-2-8-22-40)47-31-15-13-28-45(47)55-48(61)35-37-54-58(55)62-49-36-38-51-56(46-30-17-29-44-43-27-14-16-32-50(43)65(51)59(44)46)60(49)64(42-25-11-4-12-26-42)53-34-18-33-52(57(53)62)63(54)41-23-9-3-10-24-41/h1-12,14,16-27,29-30,32-38,45,47H,13,15,28,31H2.

What are the key properties of 20,26,31,31-tetraphenyl-6,20,26-triaza-1-boraundecacyclo[19.18.1.16,13.02,19.05,18.07,12.025,40.027,39.030,38.032,37.017,41]hentetraconta-2(19),3,5(18),7,9,11,13(41),14,16,21,23,25(40),27(39),28,30(38)-pentadecaene?

20,26,31,31-tetraphenyl-6,20,26-triaza-1-boraundecacyclo[19.18.1.16,13.02,19.05,18.07,12.025,40.027,39.030,38.032,37.017,41]hentetraconta-2(19),3,5(18),7,9,11,13(41),14,16,21,23,25(40),27(39),28,30(38)-pentadecaene has a molecular weight of 829.86 g/mol, XLogP of 13.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 20,26,31,31-tetraphenyl-6,20,26-triaza-1-boraundecacyclo[19.18.1.16,13.02,19.05,18.07,12.025,40.027,39.030,38.032,37.017,41]hentetraconta-2(19),3,5(18),7,9,11,13(41),14,16,21,23,25(40),27(39),28,30(38)-pentadecaene is sourced from PubChem (CID 167378002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).