13,16,29,32-tetraphenyl-41-selena-13,19,26,32-tetraza-1,6-diboraundecacyclo[25.11.1.12,5.16,14.03,26.04,19.07,12.020,25.031,39.033,38.018,40]hentetraconta-2,4,7,9,11,14(40),15,17,20,22,24,27,29,31(39),33,35,37-heptadecaene

C58H36B2N4Se — CID 169298450

About 13,16,29,32-tetraphenyl-41-selena-13,19,26,32-tetraza-1,6-diboraundecacyclo[25.11.1.12,5.16,14.03,26.04,19.07,12.020,25.031,39.033,38.018,40]hentetraconta-2,4,7,9,11,14(40),15,17,20,22,24,27,29,31(39),33,35,37-heptadecaene

13,16,29,32-tetraphenyl-41-selena-13,19,26,32-tetraza-1,6-diboraundecacyclo[25.11.1.12,5.16,14.03,26.04,19.07,12.020,25.031,39.033,38.018,40]hentetraconta-2,4,7,9,11,14(40),15,17,20,22,24,27,29,31(39),33,35,37-heptadecaene (PubChem CID 169298450) has the molecular formula C58H36B2N4Se and a molecular weight of 889.54 g/mol. Its IUPAC name is 13,16,29,32-tetraphenyl-41-selena-13,19,26,32-tetraza-1,6-diboraundecacyclo[25.11.1.12,5.16,14.03,26.04,19.07,12.020,25.031,39.033,38.018,40]hentetraconta-2,4,7,9,11,14(40),15,17,20,22,24,27,29,31(39),33,35,37-heptadecaene.

Molecular Properties

• Compound Name: 13,16,29,32-tetraphenyl-41-selena-13,19,26,32-tetraza-1,6-diboraundecacyclo[25.11.1.12,5.16,14.03,26.04,19.07,12.020,25.031,39.033,38.018,40]hentetraconta-2,4,7,9,11,14(40),15,17,20,22,24,27,29,31(39),33,35,37-heptadecaene
• PubChem CID: 169298450
• Molecular Formula: C58H36B2N4Se
• Molecular Weight: 889.54 g/mol
• Exact Mass: 890.23
• IUPAC Name: 13,16,29,32-tetraphenyl-41-selena-13,19,26,32-tetraza-1,6-diboraundecacyclo[25.11.1.12,5.16,14.03,26.04,19.07,12.020,25.031,39.033,38.018,40]hentetraconta-2,4,7,9,11,14(40),15,17,20,22,24,27,29,31(39),33,35,37-heptadecaene
• SMILES: c1ccc(-c2cc3c4c(c2)N2c5ccccc5N5c6cc(-c7ccccc7)cc7c6B(c6ccccc6N7c6ccccc6)c6[se]c(c2c65)B4c2ccccc2N3c2ccccc2)cc1
• InChI: InChI=1S/C58H36B2N4Se/c1-5-19-37(20-6-1)39-33-49-53-51(35-39)63-47-31-17-18-32-48(47)64-52-36-40(38-21-7-2-8-22-38)34-50-54(52)60(44-28-14-16-30-46(44)62(50)42-25-11-4-12-26-42)58-56(64)55(63)57(65-58)59(53)43-27-13-15-29-45(43)61(49)41-23-9-3-10-24-41/h1-36H
• InChIKey: QWGDNKLCJKHDLG-UHFFFAOYSA-N
• XLogP: 10.56
• TPSA: 12.96 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	889.54
LogP ≤ 5	10.56
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 13,16,29,32-tetraphenyl-41-selena-13,19,26,32-tetraza-1,6-diboraundecacyclo[25.11.1.12,5.16,14.03,26.04,19.07,12.020,25.031,39.033,38.018,40]hentetraconta-2,4,7,9,11,14(40),15,17,20,22,24,27,29,31(39),33,35,37-heptadecaene?

The IUPAC name of 13,16,29,32-tetraphenyl-41-selena-13,19,26,32-tetraza-1,6-diboraundecacyclo[25.11.1.12,5.16,14.03,26.04,19.07,12.020,25.031,39.033,38.018,40]hentetraconta-2,4,7,9,11,14(40),15,17,20,22,24,27,29,31(39),33,35,37-heptadecaene (CID 169298450) is 13,16,29,32-tetraphenyl-41-selena-13,19,26,32-tetraza-1,6-diboraundecacyclo[25.11.1.12,5.16,14.03,26.04,19.07,12.020,25.031,39.033,38.018,40]hentetraconta-2,4,7,9,11,14(40),15,17,20,22,24,27,29,31(39),33,35,37-heptadecaene.

What is the SMILES notation for 13,16,29,32-tetraphenyl-41-selena-13,19,26,32-tetraza-1,6-diboraundecacyclo[25.11.1.12,5.16,14.03,26.04,19.07,12.020,25.031,39.033,38.018,40]hentetraconta-2,4,7,9,11,14(40),15,17,20,22,24,27,29,31(39),33,35,37-heptadecaene?

The canonical SMILES for 13,16,29,32-tetraphenyl-41-selena-13,19,26,32-tetraza-1,6-diboraundecacyclo[25.11.1.12,5.16,14.03,26.04,19.07,12.020,25.031,39.033,38.018,40]hentetraconta-2,4,7,9,11,14(40),15,17,20,22,24,27,29,31(39),33,35,37-heptadecaene is c1ccc(-c2cc3c4c(c2)N2c5ccccc5N5c6cc(-c7ccccc7)cc7c6B(c6ccccc6N7c6ccccc6)c6[se]c(c2c65)B4c2ccccc2N3c2ccccc2)cc1.

What is the InChIKey of 13,16,29,32-tetraphenyl-41-selena-13,19,26,32-tetraza-1,6-diboraundecacyclo[25.11.1.12,5.16,14.03,26.04,19.07,12.020,25.031,39.033,38.018,40]hentetraconta-2,4,7,9,11,14(40),15,17,20,22,24,27,29,31(39),33,35,37-heptadecaene?

The InChIKey is QWGDNKLCJKHDLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H36B2N4Se/c1-5-19-37(20-6-1)39-33-49-53-51(35-39)63-47-31-17-18-32-48(47)64-52-36-40(38-21-7-2-8-22-38)34-50-54(52)60(44-28-14-16-30-46(44)62(50)42-25-11-4-12-26-42)58-56(64)55(63)57(65-58)59(53)43-27-13-15-29-45(43)61(49)41-23-9-3-10-24-41/h1-36H.

What are the key properties of 13,16,29,32-tetraphenyl-41-selena-13,19,26,32-tetraza-1,6-diboraundecacyclo[25.11.1.12,5.16,14.03,26.04,19.07,12.020,25.031,39.033,38.018,40]hentetraconta-2,4,7,9,11,14(40),15,17,20,22,24,27,29,31(39),33,35,37-heptadecaene?

13,16,29,32-tetraphenyl-41-selena-13,19,26,32-tetraza-1,6-diboraundecacyclo[25.11.1.12,5.16,14.03,26.04,19.07,12.020,25.031,39.033,38.018,40]hentetraconta-2,4,7,9,11,14(40),15,17,20,22,24,27,29,31(39),33,35,37-heptadecaene has a molecular weight of 889.54 g/mol, XLogP of 10.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 13,16,29,32-tetraphenyl-41-selena-13,19,26,32-tetraza-1,6-diboraundecacyclo[25.11.1.12,5.16,14.03,26.04,19.07,12.020,25.031,39.033,38.018,40]hentetraconta-2,4,7,9,11,14(40),15,17,20,22,24,27,29,31(39),33,35,37-heptadecaene is sourced from PubChem (CID 169298450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).