(34Z)-33-methylidene-N,N-diphenyl-34-[(E)-3-(N-phenylanilino)but-2-enylidene]-6,28,32-trioxa-15-thia-1-aza-21,35-diboraundecacyclo[18.17.1.121,29.02,14.03,35.05,13.07,12.016,38.022,27.031,36.037,39]nonatriaconta-2(14),3,5(13),7,9,11,16,18,20(38),22(27),23,25,29,31(36),37(39)-pentadecaen-25-amine

C61H39B2N3O3S — CID 174081105

About (34Z)-33-methylidene-N,N-diphenyl-34-[(E)-3-(N-phenylanilino)but-2-enylidene]-6,28,32-trioxa-15-thia-1-aza-21,35-diboraundecacyclo[18.17.1.121,29.02,14.03,35.05,13.07,12.016,38.022,27.031,36.037,39]nonatriaconta-2(14),3,5(13),7,9,11,16,18,20(38),22(27),23,25,29,31(36),37(39)-pentadecaen-25-amine

(34Z)-33-methylidene-N,N-diphenyl-34-[(E)-3-(N-phenylanilino)but-2-enylidene]-6,28,32-trioxa-15-thia-1-aza-21,35-diboraundecacyclo[18.17.1.121,29.02,14.03,35.05,13.07,12.016,38.022,27.031,36.037,39]nonatriaconta-2(14),3,5(13),7,9,11,16,18,20(38),22(27),23,25,29,31(36),37(39)-pentadecaen-25-amine (PubChem CID 174081105) has the molecular formula C61H39B2N3O3S and a molecular weight of 915.69 g/mol. Its IUPAC name is (34Z)-33-methylidene-N,N-diphenyl-34-[(E)-3-(N-phenylanilino)but-2-enylidene]-6,28,32-trioxa-15-thia-1-aza-21,35-diboraundecacyclo[18.17.1.121,29.02,14.03,35.05,13.07,12.016,38.022,27.031,36.037,39]nonatriaconta-2(14),3,5(13),7,9,11,16,18,20(38),22(27),23,25,29,31(36),37(39)-pentadecaen-25-amine.

Molecular Properties

• Compound Name: (34Z)-33-methylidene-N,N-diphenyl-34-[(E)-3-(N-phenylanilino)but-2-enylidene]-6,28,32-trioxa-15-thia-1-aza-21,35-diboraundecacyclo[18.17.1.121,29.02,14.03,35.05,13.07,12.016,38.022,27.031,36.037,39]nonatriaconta-2(14),3,5(13),7,9,11,16,18,20(38),22(27),23,25,29,31(36),37(39)-pentadecaen-25-amine
• PubChem CID: 174081105
• Molecular Formula: C61H39B2N3O3S
• Molecular Weight: 915.69 g/mol
• Exact Mass: 915.29
• IUPAC Name: (34Z)-33-methylidene-N,N-diphenyl-34-[(E)-3-(N-phenylanilino)but-2-enylidene]-6,28,32-trioxa-15-thia-1-aza-21,35-diboraundecacyclo[18.17.1.121,29.02,14.03,35.05,13.07,12.016,38.022,27.031,36.037,39]nonatriaconta-2(14),3,5(13),7,9,11,16,18,20(38),22(27),23,25,29,31(36),37(39)-pentadecaen-25-amine
• SMILES: C=C1Oc2cc3c4c5c2B(/C1=C/C=C(\C)N(c1ccccc1)c1ccccc1)c1cc2oc6ccccc6c2c2c1N5c1c(cccc1B4c1ccc(N(c4ccccc4)c4ccccc4)cc1O3)S2
• InChI: InChI=1S/C61H39B2N3O3S/c1-37(64(39-18-7-3-8-19-39)40-20-9-4-10-21-40)30-32-45-38(2)67-52-36-53-57-60-56(52)62(45)48-35-51-55(44-26-15-16-28-49(44)68-51)61-59(48)66(60)58-47(27-17-29-54(58)70-61)63(57)46-33-31-43(34-50(46)69-53)65(41-22-11-5-12-23-41)42-24-13-6-14-25-42/h3-36H,2H2,1H3/b37-30+,45-32+
• InChIKey: HMZMFJFETALUPL-UWXXGWSESA-N
• XLogP: 12.96
• TPSA: 41.32 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	915.69
LogP ≤ 5	12.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (34Z)-33-methylidene-N,N-diphenyl-34-[(E)-3-(N-phenylanilino)but-2-enylidene]-6,28,32-trioxa-15-thia-1-aza-21,35-diboraundecacyclo[18.17.1.121,29.02,14.03,35.05,13.07,12.016,38.022,27.031,36.037,39]nonatriaconta-2(14),3,5(13),7,9,11,16,18,20(38),22(27),23,25,29,31(36),37(39)-pentadecaen-25-amine?

The IUPAC name of (34Z)-33-methylidene-N,N-diphenyl-34-[(E)-3-(N-phenylanilino)but-2-enylidene]-6,28,32-trioxa-15-thia-1-aza-21,35-diboraundecacyclo[18.17.1.121,29.02,14.03,35.05,13.07,12.016,38.022,27.031,36.037,39]nonatriaconta-2(14),3,5(13),7,9,11,16,18,20(38),22(27),23,25,29,31(36),37(39)-pentadecaen-25-amine (CID 174081105) is (34Z)-33-methylidene-N,N-diphenyl-34-[(E)-3-(N-phenylanilino)but-2-enylidene]-6,28,32-trioxa-15-thia-1-aza-21,35-diboraundecacyclo[18.17.1.121,29.02,14.03,35.05,13.07,12.016,38.022,27.031,36.037,39]nonatriaconta-2(14),3,5(13),7,9,11,16,18,20(38),22(27),23,25,29,31(36),37(39)-pentadecaen-25-amine.

What is the SMILES notation for (34Z)-33-methylidene-N,N-diphenyl-34-[(E)-3-(N-phenylanilino)but-2-enylidene]-6,28,32-trioxa-15-thia-1-aza-21,35-diboraundecacyclo[18.17.1.121,29.02,14.03,35.05,13.07,12.016,38.022,27.031,36.037,39]nonatriaconta-2(14),3,5(13),7,9,11,16,18,20(38),22(27),23,25,29,31(36),37(39)-pentadecaen-25-amine?

The canonical SMILES for (34Z)-33-methylidene-N,N-diphenyl-34-[(E)-3-(N-phenylanilino)but-2-enylidene]-6,28,32-trioxa-15-thia-1-aza-21,35-diboraundecacyclo[18.17.1.121,29.02,14.03,35.05,13.07,12.016,38.022,27.031,36.037,39]nonatriaconta-2(14),3,5(13),7,9,11,16,18,20(38),22(27),23,25,29,31(36),37(39)-pentadecaen-25-amine is C=C1Oc2cc3c4c5c2B(/C1=C/C=C(\C)N(c1ccccc1)c1ccccc1)c1cc2oc6ccccc6c2c2c1N5c1c(cccc1B4c1ccc(N(c4ccccc4)c4ccccc4)cc1O3)S2.

What is the InChIKey of (34Z)-33-methylidene-N,N-diphenyl-34-[(E)-3-(N-phenylanilino)but-2-enylidene]-6,28,32-trioxa-15-thia-1-aza-21,35-diboraundecacyclo[18.17.1.121,29.02,14.03,35.05,13.07,12.016,38.022,27.031,36.037,39]nonatriaconta-2(14),3,5(13),7,9,11,16,18,20(38),22(27),23,25,29,31(36),37(39)-pentadecaen-25-amine?

The InChIKey is HMZMFJFETALUPL-UWXXGWSESA-N. The full InChI is InChI=1S/C61H39B2N3O3S/c1-37(64(39-18-7-3-8-19-39)40-20-9-4-10-21-40)30-32-45-38(2)67-52-36-53-57-60-56(52)62(45)48-35-51-55(44-26-15-16-28-49(44)68-51)61-59(48)66(60)58-47(27-17-29-54(58)70-61)63(57)46-33-31-43(34-50(46)69-53)65(41-22-11-5-12-23-41)42-24-13-6-14-25-42/h3-36H,2H2,1H3/b37-30+,45-32+.

What are the key properties of (34Z)-33-methylidene-N,N-diphenyl-34-[(E)-3-(N-phenylanilino)but-2-enylidene]-6,28,32-trioxa-15-thia-1-aza-21,35-diboraundecacyclo[18.17.1.121,29.02,14.03,35.05,13.07,12.016,38.022,27.031,36.037,39]nonatriaconta-2(14),3,5(13),7,9,11,16,18,20(38),22(27),23,25,29,31(36),37(39)-pentadecaen-25-amine?

(34Z)-33-methylidene-N,N-diphenyl-34-[(E)-3-(N-phenylanilino)but-2-enylidene]-6,28,32-trioxa-15-thia-1-aza-21,35-diboraundecacyclo[18.17.1.121,29.02,14.03,35.05,13.07,12.016,38.022,27.031,36.037,39]nonatriaconta-2(14),3,5(13),7,9,11,16,18,20(38),22(27),23,25,29,31(36),37(39)-pentadecaen-25-amine has a molecular weight of 915.69 g/mol, XLogP of 12.96, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (34Z)-33-methylidene-N,N-diphenyl-34-[(E)-3-(N-phenylanilino)but-2-enylidene]-6,28,32-trioxa-15-thia-1-aza-21,35-diboraundecacyclo[18.17.1.121,29.02,14.03,35.05,13.07,12.016,38.022,27.031,36.037,39]nonatriaconta-2(14),3,5(13),7,9,11,16,18,20(38),22(27),23,25,29,31(36),37(39)-pentadecaen-25-amine is sourced from PubChem (CID 174081105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).