8-(4-tert-butylphenyl)-5,21,24-triphenyl-5,21-diaza-1,17-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11,13,15,18,22,24,26(33),27,29,31-pentadecaene

C58H42B2N2 — CID 165377740

About 8-(4-tert-butylphenyl)-5,21,24-triphenyl-5,21-diaza-1,17-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11,13,15,18,22,24,26(33),27,29,31-pentadecaene

8-(4-tert-butylphenyl)-5,21,24-triphenyl-5,21-diaza-1,17-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11,13,15,18,22,24,26(33),27,29,31-pentadecaene (PubChem CID 165377740) has the molecular formula C58H42B2N2 and a molecular weight of 788.61 g/mol. Its IUPAC name is 8-(4-tert-butylphenyl)-5,21,24-triphenyl-5,21-diaza-1,17-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11,13,15,18,22,24,26(33),27,29,31-pentadecaene.

Molecular Properties

• Compound Name: 8-(4-tert-butylphenyl)-5,21,24-triphenyl-5,21-diaza-1,17-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11,13,15,18,22,24,26(33),27,29,31-pentadecaene
• PubChem CID: 165377740
• Molecular Formula: C58H42B2N2
• Molecular Weight: 788.61 g/mol
• Exact Mass: 788.35
• IUPAC Name: 8-(4-tert-butylphenyl)-5,21,24-triphenyl-5,21-diaza-1,17-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11,13,15,18,22,24,26(33),27,29,31-pentadecaene
• SMILES: CC(C)(C)c1ccc(-c2cc3c4c(c2)N(c2ccccc2)c2cc5c(cc2B4c2ccccc2-3)N(c2ccccc2)c2cc(-c3ccccc3)cc3c2B5c2ccccc2-3)cc1
• InChI: InChI=1S/C58H42B2N2/c1-58(2,3)41-29-27-38(28-30-41)40-32-47-45-24-14-16-26-49(45)60-51-35-52-50(36-53(51)62(55(34-40)57(47)60)43-21-11-6-12-22-43)59-48-25-15-13-23-44(48)46-31-39(37-17-7-4-8-18-37)33-54(56(46)59)61(52)42-19-9-5-10-20-42/h4-36H,1-3H3
• InChIKey: NMORDEMDNRIRJR-UHFFFAOYSA-N
• XLogP: 10.88
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.61
LogP ≤ 5	10.88
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 8-(4-tert-butylphenyl)-5,21,24-triphenyl-5,21-diaza-1,17-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11,13,15,18,22,24,26(33),27,29,31-pentadecaene?

The IUPAC name of 8-(4-tert-butylphenyl)-5,21,24-triphenyl-5,21-diaza-1,17-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11,13,15,18,22,24,26(33),27,29,31-pentadecaene (CID 165377740) is 8-(4-tert-butylphenyl)-5,21,24-triphenyl-5,21-diaza-1,17-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11,13,15,18,22,24,26(33),27,29,31-pentadecaene.

What is the SMILES notation for 8-(4-tert-butylphenyl)-5,21,24-triphenyl-5,21-diaza-1,17-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11,13,15,18,22,24,26(33),27,29,31-pentadecaene?

The canonical SMILES for 8-(4-tert-butylphenyl)-5,21,24-triphenyl-5,21-diaza-1,17-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11,13,15,18,22,24,26(33),27,29,31-pentadecaene is CC(C)(C)c1ccc(-c2cc3c4c(c2)N(c2ccccc2)c2cc5c(cc2B4c2ccccc2-3)N(c2ccccc2)c2cc(-c3ccccc3)cc3c2B5c2ccccc2-3)cc1.

What is the InChIKey of 8-(4-tert-butylphenyl)-5,21,24-triphenyl-5,21-diaza-1,17-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11,13,15,18,22,24,26(33),27,29,31-pentadecaene?

The InChIKey is NMORDEMDNRIRJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H42B2N2/c1-58(2,3)41-29-27-38(28-30-41)40-32-47-45-24-14-16-26-49(45)60-51-35-52-50(36-53(51)62(55(34-40)57(47)60)43-21-11-6-12-22-43)59-48-25-15-13-23-44(48)46-31-39(37-17-7-4-8-18-37)33-54(56(46)59)61(52)42-19-9-5-10-20-42/h4-36H,1-3H3.

What are the key properties of 8-(4-tert-butylphenyl)-5,21,24-triphenyl-5,21-diaza-1,17-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11,13,15,18,22,24,26(33),27,29,31-pentadecaene?

8-(4-tert-butylphenyl)-5,21,24-triphenyl-5,21-diaza-1,17-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11,13,15,18,22,24,26(33),27,29,31-pentadecaene has a molecular weight of 788.61 g/mol, XLogP of 10.88, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(4-tert-butylphenyl)-5,21,24-triphenyl-5,21-diaza-1,17-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11,13,15,18,22,24,26(33),27,29,31-pentadecaene is sourced from PubChem (CID 165377740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).