21-[3-(7,8-dimethyl-23-phenyl-9,15,23-triaza-1-boraheptacyclo[12.10.1.12,6.010,25.016,24.017,22.09,26]hexacosa-2(26),3,5,7,10(25),11,13,16(24),17,19,21-undecaen-15-yl)phenyl]-7,8,15-triphenyl-23-oxa-9,15-diaza-1-boraheptacyclo[12.10.1.12,6.010,25.016,24.017,22.09,26]hexacosa-2(26),3,5,7,10(25),11,13,16(24),17(22),18,20-undecaene

C76H49B2N5O — CID 174097501

About 21-[3-(7,8-dimethyl-23-phenyl-9,15,23-triaza-1-boraheptacyclo[12.10.1.12,6.010,25.016,24.017,22.09,26]hexacosa-2(26),3,5,7,10(25),11,13,16(24),17,19,21-undecaen-15-yl)phenyl]-7,8,15-triphenyl-23-oxa-9,15-diaza-1-boraheptacyclo[12.10.1.12,6.010,25.016,24.017,22.09,26]hexacosa-2(26),3,5,7,10(25),11,13,16(24),17(22),18,20-undecaene

21-[3-(7,8-dimethyl-23-phenyl-9,15,23-triaza-1-boraheptacyclo[12.10.1.12,6.010,25.016,24.017,22.09,26]hexacosa-2(26),3,5,7,10(25),11,13,16(24),17,19,21-undecaen-15-yl)phenyl]-7,8,15-triphenyl-23-oxa-9,15-diaza-1-boraheptacyclo[12.10.1.12,6.010,25.016,24.017,22.09,26]hexacosa-2(26),3,5,7,10(25),11,13,16(24),17(22),18,20-undecaene (PubChem CID 174097501) has the molecular formula C76H49B2N5O and a molecular weight of 1069.89 g/mol. Its IUPAC name is 21-[3-(7,8-dimethyl-23-phenyl-9,15,23-triaza-1-boraheptacyclo[12.10.1.12,6.010,25.016,24.017,22.09,26]hexacosa-2(26),3,5,7,10(25),11,13,16(24),17,19,21-undecaen-15-yl)phenyl]-7,8,15-triphenyl-23-oxa-9,15-diaza-1-boraheptacyclo[12.10.1.12,6.010,25.016,24.017,22.09,26]hexacosa-2(26),3,5,7,10(25),11,13,16(24),17(22),18,20-undecaene.

Molecular Properties

• Compound Name: 21-[3-(7,8-dimethyl-23-phenyl-9,15,23-triaza-1-boraheptacyclo[12.10.1.12,6.010,25.016,24.017,22.09,26]hexacosa-2(26),3,5,7,10(25),11,13,16(24),17,19,21-undecaen-15-yl)phenyl]-7,8,15-triphenyl-23-oxa-9,15-diaza-1-boraheptacyclo[12.10.1.12,6.010,25.016,24.017,22.09,26]hexacosa-2(26),3,5,7,10(25),11,13,16(24),17(22),18,20-undecaene
• PubChem CID: 174097501
• Molecular Formula: C76H49B2N5O
• Molecular Weight: 1069.89 g/mol
• Exact Mass: 1069.41
• IUPAC Name: 21-[3-(7,8-dimethyl-23-phenyl-9,15,23-triaza-1-boraheptacyclo[12.10.1.12,6.010,25.016,24.017,22.09,26]hexacosa-2(26),3,5,7,10(25),11,13,16(24),17,19,21-undecaen-15-yl)phenyl]-7,8,15-triphenyl-23-oxa-9,15-diaza-1-boraheptacyclo[12.10.1.12,6.010,25.016,24.017,22.09,26]hexacosa-2(26),3,5,7,10(25),11,13,16(24),17(22),18,20-undecaene
• SMILES: Cc1c(C)n2c3c(cccc13)B1c3c(cccc3-2)N(c2cccc(-c3cccc4c5c(oc34)B3c4c(cccc4-n4c(-c6ccccc6)c(-c6ccccc6)c6cccc3c64)N5c3ccccc3)c2)c2c1n(-c1ccccc1)c1ccccc21
• InChI: InChI=1S/C76H49B2N5O/c1-46-47(2)79-62-41-21-42-63-67(62)77(59-38-19-34-54(46)70(59)79)75-72(56-33-15-16-40-61(56)82(75)52-30-13-6-14-31-52)81(63)53-32-17-27-50(45-53)55-35-18-37-58-73-76(84-74(55)58)78-60-39-20-36-57-66(48-23-7-3-8-24-48)69(49-25-9-4-10-26-49)83(71(57)60)65-44-22-43-64(68(65)78)80(73)51-28-11-5-12-29-51/h3-45H,1-2H3
• InChIKey: PWQJAMPKULUVLQ-UHFFFAOYSA-N
• XLogP: 15.11
• TPSA: 34.41 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1069.89
LogP ≤ 5	15.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 21-[3-(7,8-dimethyl-23-phenyl-9,15,23-triaza-1-boraheptacyclo[12.10.1.12,6.010,25.016,24.017,22.09,26]hexacosa-2(26),3,5,7,10(25),11,13,16(24),17,19,21-undecaen-15-yl)phenyl]-7,8,15-triphenyl-23-oxa-9,15-diaza-1-boraheptacyclo[12.10.1.12,6.010,25.016,24.017,22.09,26]hexacosa-2(26),3,5,7,10(25),11,13,16(24),17(22),18,20-undecaene?

The IUPAC name of 21-[3-(7,8-dimethyl-23-phenyl-9,15,23-triaza-1-boraheptacyclo[12.10.1.12,6.010,25.016,24.017,22.09,26]hexacosa-2(26),3,5,7,10(25),11,13,16(24),17,19,21-undecaen-15-yl)phenyl]-7,8,15-triphenyl-23-oxa-9,15-diaza-1-boraheptacyclo[12.10.1.12,6.010,25.016,24.017,22.09,26]hexacosa-2(26),3,5,7,10(25),11,13,16(24),17(22),18,20-undecaene (CID 174097501) is 21-[3-(7,8-dimethyl-23-phenyl-9,15,23-triaza-1-boraheptacyclo[12.10.1.12,6.010,25.016,24.017,22.09,26]hexacosa-2(26),3,5,7,10(25),11,13,16(24),17,19,21-undecaen-15-yl)phenyl]-7,8,15-triphenyl-23-oxa-9,15-diaza-1-boraheptacyclo[12.10.1.12,6.010,25.016,24.017,22.09,26]hexacosa-2(26),3,5,7,10(25),11,13,16(24),17(22),18,20-undecaene.

What is the SMILES notation for 21-[3-(7,8-dimethyl-23-phenyl-9,15,23-triaza-1-boraheptacyclo[12.10.1.12,6.010,25.016,24.017,22.09,26]hexacosa-2(26),3,5,7,10(25),11,13,16(24),17,19,21-undecaen-15-yl)phenyl]-7,8,15-triphenyl-23-oxa-9,15-diaza-1-boraheptacyclo[12.10.1.12,6.010,25.016,24.017,22.09,26]hexacosa-2(26),3,5,7,10(25),11,13,16(24),17(22),18,20-undecaene?

The canonical SMILES for 21-[3-(7,8-dimethyl-23-phenyl-9,15,23-triaza-1-boraheptacyclo[12.10.1.12,6.010,25.016,24.017,22.09,26]hexacosa-2(26),3,5,7,10(25),11,13,16(24),17,19,21-undecaen-15-yl)phenyl]-7,8,15-triphenyl-23-oxa-9,15-diaza-1-boraheptacyclo[12.10.1.12,6.010,25.016,24.017,22.09,26]hexacosa-2(26),3,5,7,10(25),11,13,16(24),17(22),18,20-undecaene is Cc1c(C)n2c3c(cccc13)B1c3c(cccc3-2)N(c2cccc(-c3cccc4c5c(oc34)B3c4c(cccc4-n4c(-c6ccccc6)c(-c6ccccc6)c6cccc3c64)N5c3ccccc3)c2)c2c1n(-c1ccccc1)c1ccccc21.

What is the InChIKey of 21-[3-(7,8-dimethyl-23-phenyl-9,15,23-triaza-1-boraheptacyclo[12.10.1.12,6.010,25.016,24.017,22.09,26]hexacosa-2(26),3,5,7,10(25),11,13,16(24),17,19,21-undecaen-15-yl)phenyl]-7,8,15-triphenyl-23-oxa-9,15-diaza-1-boraheptacyclo[12.10.1.12,6.010,25.016,24.017,22.09,26]hexacosa-2(26),3,5,7,10(25),11,13,16(24),17(22),18,20-undecaene?

The InChIKey is PWQJAMPKULUVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H49B2N5O/c1-46-47(2)79-62-41-21-42-63-67(62)77(59-38-19-34-54(46)70(59)79)75-72(56-33-15-16-40-61(56)82(75)52-30-13-6-14-31-52)81(63)53-32-17-27-50(45-53)55-35-18-37-58-73-76(84-74(55)58)78-60-39-20-36-57-66(48-23-7-3-8-24-48)69(49-25-9-4-10-26-49)83(71(57)60)65-44-22-43-64(68(65)78)80(73)51-28-11-5-12-29-51/h3-45H,1-2H3.

What are the key properties of 21-[3-(7,8-dimethyl-23-phenyl-9,15,23-triaza-1-boraheptacyclo[12.10.1.12,6.010,25.016,24.017,22.09,26]hexacosa-2(26),3,5,7,10(25),11,13,16(24),17,19,21-undecaen-15-yl)phenyl]-7,8,15-triphenyl-23-oxa-9,15-diaza-1-boraheptacyclo[12.10.1.12,6.010,25.016,24.017,22.09,26]hexacosa-2(26),3,5,7,10(25),11,13,16(24),17(22),18,20-undecaene?

21-[3-(7,8-dimethyl-23-phenyl-9,15,23-triaza-1-boraheptacyclo[12.10.1.12,6.010,25.016,24.017,22.09,26]hexacosa-2(26),3,5,7,10(25),11,13,16(24),17,19,21-undecaen-15-yl)phenyl]-7,8,15-triphenyl-23-oxa-9,15-diaza-1-boraheptacyclo[12.10.1.12,6.010,25.016,24.017,22.09,26]hexacosa-2(26),3,5,7,10(25),11,13,16(24),17(22),18,20-undecaene has a molecular weight of 1069.89 g/mol, XLogP of 15.11, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 21-[3-(7,8-dimethyl-23-phenyl-9,15,23-triaza-1-boraheptacyclo[12.10.1.12,6.010,25.016,24.017,22.09,26]hexacosa-2(26),3,5,7,10(25),11,13,16(24),17,19,21-undecaen-15-yl)phenyl]-7,8,15-triphenyl-23-oxa-9,15-diaza-1-boraheptacyclo[12.10.1.12,6.010,25.016,24.017,22.09,26]hexacosa-2(26),3,5,7,10(25),11,13,16(24),17(22),18,20-undecaene is sourced from PubChem (CID 174097501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).