(1S,4R,7S,9S)-4-benzyl-9-[(1S,4R,7S,9S)-4-benzyl-3,6-dioxo-12-[(E)-2-[4-(1,2,2-triphenylethenyl)phenyl]ethenyl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10(15),11,13-trien-9-yl]-12-[(E)-2-[4-(1,2,2-triphenylethenyl)phenyl]ethenyl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10(15),11,13-triene-3,6-dione

C96H76N6O4 — CID 177429311

About (1S,4R,7S,9S)-4-benzyl-9-[(1S,4R,7S,9S)-4-benzyl-3,6-dioxo-12-[(E)-2-[4-(1,2,2-triphenylethenyl)phenyl]ethenyl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10(15),11,13-trien-9-yl]-12-[(E)-2-[4-(1,2,2-triphenylethenyl)phenyl]ethenyl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10(15),11,13-triene-3,6-dione

(1S,4R,7S,9S)-4-benzyl-9-[(1S,4R,7S,9S)-4-benzyl-3,6-dioxo-12-[(E)-2-[4-(1,2,2-triphenylethenyl)phenyl]ethenyl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10(15),11,13-trien-9-yl]-12-[(E)-2-[4-(1,2,2-triphenylethenyl)phenyl]ethenyl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10(15),11,13-triene-3,6-dione (PubChem CID 177429311) has the molecular formula C96H76N6O4 and a molecular weight of 1377.70 g/mol. Its IUPAC name is (1S,4R,7S,9S)-4-benzyl-9-[(1S,4R,7S,9S)-4-benzyl-3,6-dioxo-12-[(E)-2-[4-(1,2,2-triphenylethenyl)phenyl]ethenyl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10(15),11,13-trien-9-yl]-12-[(E)-2-[4-(1,2,2-triphenylethenyl)phenyl]ethenyl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10(15),11,13-triene-3,6-dione.

Molecular Properties

• Compound Name: (1S,4R,7S,9S)-4-benzyl-9-[(1S,4R,7S,9S)-4-benzyl-3,6-dioxo-12-[(E)-2-[4-(1,2,2-triphenylethenyl)phenyl]ethenyl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10(15),11,13-trien-9-yl]-12-[(E)-2-[4-(1,2,2-triphenylethenyl)phenyl]ethenyl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10(15),11,13-triene-3,6-dione
• PubChem CID: 177429311
• Molecular Formula: C96H76N6O4
• Molecular Weight: 1377.70 g/mol
• Exact Mass: 1376.59
• IUPAC Name: (1S,4R,7S,9S)-4-benzyl-9-[(1S,4R,7S,9S)-4-benzyl-3,6-dioxo-12-[(E)-2-[4-(1,2,2-triphenylethenyl)phenyl]ethenyl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10(15),11,13-trien-9-yl]-12-[(E)-2-[4-(1,2,2-triphenylethenyl)phenyl]ethenyl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10(15),11,13-triene-3,6-dione
• SMILES: O=C1N[C@H](Cc2ccccc2)C(=O)N2[C@H]1C[C@@]1([C@@]34C[C@H]5C(=O)N[C@H](Cc6ccccc6)C(=O)N5[C@@H]3Nc3ccc(/C=C/c5ccc(C(=C(c6ccccc6)c6ccccc6)c6ccccc6)cc5)cc34)c3cc(/C=C/c4ccc(C(=C(c5ccccc5)c5ccccc5)c5ccccc5)cc4)ccc3N[C@@H]21
• InChI: InChI=1S/C96H76N6O4/c103-89-83-61-95(77-57-67(49-55-79(77)99-93(95)101(83)91(105)81(97-89)59-65-25-9-1-10-26-65)43-41-63-45-51-75(52-46-63)87(73-37-21-7-22-38-73)85(69-29-13-3-14-30-69)70-31-15-4-16-32-70)96-62-84-90(104)98-82(60-66-27-11-2-12-28-66)92(106)102(84)94(96)100-80-56-50-68(58-78(80)96)44-42-64-47-53-76(54-48-64)88(74-39-23-8-24-40-74)86(71-33-17-5-18-34-71)72-35-19-6-20-36-72/h1-58,81-84,93-94,99-100H,59-62H2,(H,97,103)(H,98,104)/b43-41+,44-42+/t81-,82-,83+,84+,93+,94+,95-,96-/m1/s1
• InChIKey: CCNYIRVLPNVLIN-YENBZUJMSA-N
• XLogP: 17.41
• TPSA: 122.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1377.70
LogP ≤ 5	17.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4R,7S,9S)-4-benzyl-9-[(1S,4R,7S,9S)-4-benzyl-3,6-dioxo-12-[(E)-2-[4-(1,2,2-triphenylethenyl)phenyl]ethenyl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10(15),11,13-trien-9-yl]-12-[(E)-2-[4-(1,2,2-triphenylethenyl)phenyl]ethenyl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10(15),11,13-triene-3,6-dione?

The IUPAC name of (1S,4R,7S,9S)-4-benzyl-9-[(1S,4R,7S,9S)-4-benzyl-3,6-dioxo-12-[(E)-2-[4-(1,2,2-triphenylethenyl)phenyl]ethenyl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10(15),11,13-trien-9-yl]-12-[(E)-2-[4-(1,2,2-triphenylethenyl)phenyl]ethenyl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10(15),11,13-triene-3,6-dione (CID 177429311) is (1S,4R,7S,9S)-4-benzyl-9-[(1S,4R,7S,9S)-4-benzyl-3,6-dioxo-12-[(E)-2-[4-(1,2,2-triphenylethenyl)phenyl]ethenyl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10(15),11,13-trien-9-yl]-12-[(E)-2-[4-(1,2,2-triphenylethenyl)phenyl]ethenyl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10(15),11,13-triene-3,6-dione.

What is the SMILES notation for (1S,4R,7S,9S)-4-benzyl-9-[(1S,4R,7S,9S)-4-benzyl-3,6-dioxo-12-[(E)-2-[4-(1,2,2-triphenylethenyl)phenyl]ethenyl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10(15),11,13-trien-9-yl]-12-[(E)-2-[4-(1,2,2-triphenylethenyl)phenyl]ethenyl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10(15),11,13-triene-3,6-dione?

The canonical SMILES for (1S,4R,7S,9S)-4-benzyl-9-[(1S,4R,7S,9S)-4-benzyl-3,6-dioxo-12-[(E)-2-[4-(1,2,2-triphenylethenyl)phenyl]ethenyl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10(15),11,13-trien-9-yl]-12-[(E)-2-[4-(1,2,2-triphenylethenyl)phenyl]ethenyl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10(15),11,13-triene-3,6-dione is O=C1N[C@H](Cc2ccccc2)C(=O)N2[C@H]1C[C@@]1([C@@]34C[C@H]5C(=O)N[C@H](Cc6ccccc6)C(=O)N5[C@@H]3Nc3ccc(/C=C/c5ccc(C(=C(c6ccccc6)c6ccccc6)c6ccccc6)cc5)cc34)c3cc(/C=C/c4ccc(C(=C(c5ccccc5)c5ccccc5)c5ccccc5)cc4)ccc3N[C@@H]21.

What is the InChIKey of (1S,4R,7S,9S)-4-benzyl-9-[(1S,4R,7S,9S)-4-benzyl-3,6-dioxo-12-[(E)-2-[4-(1,2,2-triphenylethenyl)phenyl]ethenyl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10(15),11,13-trien-9-yl]-12-[(E)-2-[4-(1,2,2-triphenylethenyl)phenyl]ethenyl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10(15),11,13-triene-3,6-dione?

The InChIKey is CCNYIRVLPNVLIN-YENBZUJMSA-N. The full InChI is InChI=1S/C96H76N6O4/c103-89-83-61-95(77-57-67(49-55-79(77)99-93(95)101(83)91(105)81(97-89)59-65-25-9-1-10-26-65)43-41-63-45-51-75(52-46-63)87(73-37-21-7-22-38-73)85(69-29-13-3-14-30-69)70-31-15-4-16-32-70)96-62-84-90(104)98-82(60-66-27-11-2-12-28-66)92(106)102(84)94(96)100-80-56-50-68(58-78(80)96)44-42-64-47-53-76(54-48-64)88(74-39-23-8-24-40-74)86(71-33-17-5-18-34-71)72-35-19-6-20-36-72/h1-58,81-84,93-94,99-100H,59-62H2,(H,97,103)(H,98,104)/b43-41+,44-42+/t81-,82-,83+,84+,93+,94+,95-,96-/m1/s1.

What are the key properties of (1S,4R,7S,9S)-4-benzyl-9-[(1S,4R,7S,9S)-4-benzyl-3,6-dioxo-12-[(E)-2-[4-(1,2,2-triphenylethenyl)phenyl]ethenyl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10(15),11,13-trien-9-yl]-12-[(E)-2-[4-(1,2,2-triphenylethenyl)phenyl]ethenyl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10(15),11,13-triene-3,6-dione?

(1S,4R,7S,9S)-4-benzyl-9-[(1S,4R,7S,9S)-4-benzyl-3,6-dioxo-12-[(E)-2-[4-(1,2,2-triphenylethenyl)phenyl]ethenyl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10(15),11,13-trien-9-yl]-12-[(E)-2-[4-(1,2,2-triphenylethenyl)phenyl]ethenyl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10(15),11,13-triene-3,6-dione has a molecular weight of 1377.70 g/mol, XLogP of 17.41, 17 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,7S,9S)-4-benzyl-9-[(1S,4R,7S,9S)-4-benzyl-3,6-dioxo-12-[(E)-2-[4-(1,2,2-triphenylethenyl)phenyl]ethenyl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10(15),11,13-trien-9-yl]-12-[(E)-2-[4-(1,2,2-triphenylethenyl)phenyl]ethenyl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10(15),11,13-triene-3,6-dione is sourced from PubChem (CID 177429311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).