(30Z,32Z)-5,12-dibenzyl-16-(3,5-ditert-butylphenyl)-34-methylidene-35-oxa-16,44-diaza-1-boraundecacyclo[23.19.1.126,37.02,15.04,13.06,11.017,45.019,24.028,36.038,43.044,46]hexatetraconta-2,4,6,8,10,12,14,17,19,21,23,25(45),26(46),27,30,32,36,38,40,42-icosaene

C71H59BN2O — CID 156896463

About (30Z,32Z)-5,12-dibenzyl-16-(3,5-ditert-butylphenyl)-34-methylidene-35-oxa-16,44-diaza-1-boraundecacyclo[23.19.1.126,37.02,15.04,13.06,11.017,45.019,24.028,36.038,43.044,46]hexatetraconta-2,4,6,8,10,12,14,17,19,21,23,25(45),26(46),27,30,32,36,38,40,42-icosaene

(30Z,32Z)-5,12-dibenzyl-16-(3,5-ditert-butylphenyl)-34-methylidene-35-oxa-16,44-diaza-1-boraundecacyclo[23.19.1.126,37.02,15.04,13.06,11.017,45.019,24.028,36.038,43.044,46]hexatetraconta-2,4,6,8,10,12,14,17,19,21,23,25(45),26(46),27,30,32,36,38,40,42-icosaene (PubChem CID 156896463) has the molecular formula C71H59BN2O and a molecular weight of 967.08 g/mol. Its IUPAC name is (30Z,32Z)-5,12-dibenzyl-16-(3,5-ditert-butylphenyl)-34-methylidene-35-oxa-16,44-diaza-1-boraundecacyclo[23.19.1.126,37.02,15.04,13.06,11.017,45.019,24.028,36.038,43.044,46]hexatetraconta-2,4,6,8,10,12,14,17,19,21,23,25(45),26(46),27,30,32,36,38,40,42-icosaene.

Molecular Properties

• Compound Name: (30Z,32Z)-5,12-dibenzyl-16-(3,5-ditert-butylphenyl)-34-methylidene-35-oxa-16,44-diaza-1-boraundecacyclo[23.19.1.126,37.02,15.04,13.06,11.017,45.019,24.028,36.038,43.044,46]hexatetraconta-2,4,6,8,10,12,14,17,19,21,23,25(45),26(46),27,30,32,36,38,40,42-icosaene
• PubChem CID: 156896463
• Molecular Formula: C71H59BN2O
• Molecular Weight: 967.08 g/mol
• Exact Mass: 966.47
• IUPAC Name: (30Z,32Z)-5,12-dibenzyl-16-(3,5-ditert-butylphenyl)-34-methylidene-35-oxa-16,44-diaza-1-boraundecacyclo[23.19.1.126,37.02,15.04,13.06,11.017,45.019,24.028,36.038,43.044,46]hexatetraconta-2,4,6,8,10,12,14,17,19,21,23,25(45),26(46),27,30,32,36,38,40,42-icosaene
• SMILES: C=C1/C=C\C=C/Cc2cc3c4c(c2O1)c1ccccc1n4B1c2cc4c(Cc5ccccc5)c5ccccc5c(Cc5ccccc5)c4cc2N(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2cc4ccccc4c-3c21
• InChI: InChI=1S/C71H59BN2O/c1-44-23-11-8-16-29-48-37-60-65-52-30-18-17-28-47(52)38-64-67(65)72(74-62-34-22-21-33-55(62)66(68(60)74)69(48)75-44)61-42-58-56(35-45-24-12-9-13-25-45)53-31-19-20-32-54(53)57(36-46-26-14-10-15-27-46)59(58)43-63(61)73(64)51-40-49(70(2,3)4)39-50(41-51)71(5,6)7/h8-28,30-34,37-43H,1,29,35-36H2,2-7H3/b16-8-,23-11-
• InChIKey: MWKJUHAWKGZGMP-FZJRSBRGSA-N
• XLogP: 17.01
• TPSA: 17.40 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	967.08
LogP ≤ 5	17.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (30Z,32Z)-5,12-dibenzyl-16-(3,5-ditert-butylphenyl)-34-methylidene-35-oxa-16,44-diaza-1-boraundecacyclo[23.19.1.126,37.02,15.04,13.06,11.017,45.019,24.028,36.038,43.044,46]hexatetraconta-2,4,6,8,10,12,14,17,19,21,23,25(45),26(46),27,30,32,36,38,40,42-icosaene?

The IUPAC name of (30Z,32Z)-5,12-dibenzyl-16-(3,5-ditert-butylphenyl)-34-methylidene-35-oxa-16,44-diaza-1-boraundecacyclo[23.19.1.126,37.02,15.04,13.06,11.017,45.019,24.028,36.038,43.044,46]hexatetraconta-2,4,6,8,10,12,14,17,19,21,23,25(45),26(46),27,30,32,36,38,40,42-icosaene (CID 156896463) is (30Z,32Z)-5,12-dibenzyl-16-(3,5-ditert-butylphenyl)-34-methylidene-35-oxa-16,44-diaza-1-boraundecacyclo[23.19.1.126,37.02,15.04,13.06,11.017,45.019,24.028,36.038,43.044,46]hexatetraconta-2,4,6,8,10,12,14,17,19,21,23,25(45),26(46),27,30,32,36,38,40,42-icosaene.

What is the SMILES notation for (30Z,32Z)-5,12-dibenzyl-16-(3,5-ditert-butylphenyl)-34-methylidene-35-oxa-16,44-diaza-1-boraundecacyclo[23.19.1.126,37.02,15.04,13.06,11.017,45.019,24.028,36.038,43.044,46]hexatetraconta-2,4,6,8,10,12,14,17,19,21,23,25(45),26(46),27,30,32,36,38,40,42-icosaene?

The canonical SMILES for (30Z,32Z)-5,12-dibenzyl-16-(3,5-ditert-butylphenyl)-34-methylidene-35-oxa-16,44-diaza-1-boraundecacyclo[23.19.1.126,37.02,15.04,13.06,11.017,45.019,24.028,36.038,43.044,46]hexatetraconta-2,4,6,8,10,12,14,17,19,21,23,25(45),26(46),27,30,32,36,38,40,42-icosaene is C=C1/C=C\C=C/Cc2cc3c4c(c2O1)c1ccccc1n4B1c2cc4c(Cc5ccccc5)c5ccccc5c(Cc5ccccc5)c4cc2N(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2cc4ccccc4c-3c21.

What is the InChIKey of (30Z,32Z)-5,12-dibenzyl-16-(3,5-ditert-butylphenyl)-34-methylidene-35-oxa-16,44-diaza-1-boraundecacyclo[23.19.1.126,37.02,15.04,13.06,11.017,45.019,24.028,36.038,43.044,46]hexatetraconta-2,4,6,8,10,12,14,17,19,21,23,25(45),26(46),27,30,32,36,38,40,42-icosaene?

The InChIKey is MWKJUHAWKGZGMP-FZJRSBRGSA-N. The full InChI is InChI=1S/C71H59BN2O/c1-44-23-11-8-16-29-48-37-60-65-52-30-18-17-28-47(52)38-64-67(65)72(74-62-34-22-21-33-55(62)66(68(60)74)69(48)75-44)61-42-58-56(35-45-24-12-9-13-25-45)53-31-19-20-32-54(53)57(36-46-26-14-10-15-27-46)59(58)43-63(61)73(64)51-40-49(70(2,3)4)39-50(41-51)71(5,6)7/h8-28,30-34,37-43H,1,29,35-36H2,2-7H3/b16-8-,23-11-.

What are the key properties of (30Z,32Z)-5,12-dibenzyl-16-(3,5-ditert-butylphenyl)-34-methylidene-35-oxa-16,44-diaza-1-boraundecacyclo[23.19.1.126,37.02,15.04,13.06,11.017,45.019,24.028,36.038,43.044,46]hexatetraconta-2,4,6,8,10,12,14,17,19,21,23,25(45),26(46),27,30,32,36,38,40,42-icosaene?

(30Z,32Z)-5,12-dibenzyl-16-(3,5-ditert-butylphenyl)-34-methylidene-35-oxa-16,44-diaza-1-boraundecacyclo[23.19.1.126,37.02,15.04,13.06,11.017,45.019,24.028,36.038,43.044,46]hexatetraconta-2,4,6,8,10,12,14,17,19,21,23,25(45),26(46),27,30,32,36,38,40,42-icosaene has a molecular weight of 967.08 g/mol, XLogP of 17.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (30Z,32Z)-5,12-dibenzyl-16-(3,5-ditert-butylphenyl)-34-methylidene-35-oxa-16,44-diaza-1-boraundecacyclo[23.19.1.126,37.02,15.04,13.06,11.017,45.019,24.028,36.038,43.044,46]hexatetraconta-2,4,6,8,10,12,14,17,19,21,23,25(45),26(46),27,30,32,36,38,40,42-icosaene is sourced from PubChem (CID 156896463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).