5-[(1Z,2E)-4-([1]benzofuro[3,2-c]carbazol-5-yl)-1-ethylidene-2-(trifluoromethyl)-3-[2-(trifluoromethyl)phenyl]penta-2,4-dienyl]-[1]benzofuro[3,2-c]carbazole

C₅₁H₃₀F₆N₂O₂ — CID 139552712

About 5-[(1Z,2E)-4-([1]benzofuro[3,2-c]carbazol-5-yl)-1-ethylidene-2-(trifluoromethyl)-3-[2-(trifluoromethyl)phenyl]penta-2,4-dienyl]-[1]benzofuro[3,2-c]carbazole

5-[(1Z,2E)-4-([1]benzofuro[3,2-c]carbazol-5-yl)-1-ethylidene-2-(trifluoromethyl)-3-[2-(trifluoromethyl)phenyl]penta-2,4-dienyl]-[1]benzofuro[3,2-c]carbazole (PubChem CID 139552712) has the molecular formula C₅₁H₃₀F₆N₂O₂ and a molecular weight of 816.80 g/mol. Its IUPAC name is 5-[(1Z,2E)-4-([1]benzofuro[3,2-c]carbazol-5-yl)-1-ethylidene-2-(trifluoromethyl)-3-[2-(trifluoromethyl)phenyl]penta-2,4-dienyl]-[1]benzofuro[3,2-c]carbazole.

Molecular Properties

• Compound Name: 5-[(1Z,2E)-4-([1]benzofuro[3,2-c]carbazol-5-yl)-1-ethylidene-2-(trifluoromethyl)-3-[2-(trifluoromethyl)phenyl]penta-2,4-dienyl]-[1]benzofuro[3,2-c]carbazole
• PubChem CID: 139552712
• Molecular Formula: C₅₁H₃₀F₆N₂O₂
• Molecular Weight: 816.80 g/mol
• Exact Mass: 816.22
• IUPAC Name: 5-[(1Z,2E)-4-([1]benzofuro[3,2-c]carbazol-5-yl)-1-ethylidene-2-(trifluoromethyl)-3-[2-(trifluoromethyl)phenyl]penta-2,4-dienyl]-[1]benzofuro[3,2-c]carbazole
• SMILES: C=C(/C(=C(C(=C\C)\n1c2ccccc2c2c3oc4ccccc4c3ccc21)/C(F)(F)F)c1ccccc1C(F)(F)F)n1c2ccccc2c2c3oc4ccccc4c3ccc21
• InChI: InChI=1S/C51H30F6N2O2/c1-3-37(59-39-21-11-6-18-35(39)46-41(59)27-25-32-30-15-8-13-23-43(30)61-49(32)46)47(51(55,56)57)44(33-16-4-9-19-36(33)50(52,53)54)28(2)58-38-20-10-5-17-34(38)45-40(58)26-24-31-29-14-7-12-22-42(29)60-48(31)45/h3-27H,2H2,1H3/b37-3-,47-44-
• InChIKey: FYTMSMUOECVYMN-UHMVIRHFSA-N
• XLogP: 15.77
• TPSA: 36.14 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.80
LogP ≤ 5	15.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(1Z,2E)-4-([1]benzofuro[3,2-c]carbazol-5-yl)-1-ethylidene-2-(trifluoromethyl)-3-[2-(trifluoromethyl)phenyl]penta-2,4-dienyl]-[1]benzofuro[3,2-c]carbazole?

The IUPAC name of 5-[(1Z,2E)-4-([1]benzofuro[3,2-c]carbazol-5-yl)-1-ethylidene-2-(trifluoromethyl)-3-[2-(trifluoromethyl)phenyl]penta-2,4-dienyl]-[1]benzofuro[3,2-c]carbazole (CID 139552712) is 5-[(1Z,2E)-4-([1]benzofuro[3,2-c]carbazol-5-yl)-1-ethylidene-2-(trifluoromethyl)-3-[2-(trifluoromethyl)phenyl]penta-2,4-dienyl]-[1]benzofuro[3,2-c]carbazole.

What is the SMILES notation for 5-[(1Z,2E)-4-([1]benzofuro[3,2-c]carbazol-5-yl)-1-ethylidene-2-(trifluoromethyl)-3-[2-(trifluoromethyl)phenyl]penta-2,4-dienyl]-[1]benzofuro[3,2-c]carbazole?

The canonical SMILES for 5-[(1Z,2E)-4-([1]benzofuro[3,2-c]carbazol-5-yl)-1-ethylidene-2-(trifluoromethyl)-3-[2-(trifluoromethyl)phenyl]penta-2,4-dienyl]-[1]benzofuro[3,2-c]carbazole is C=C(/C(=C(C(=C\C)\n1c2ccccc2c2c3oc4ccccc4c3ccc21)/C(F)(F)F)c1ccccc1C(F)(F)F)n1c2ccccc2c2c3oc4ccccc4c3ccc21.

What is the InChIKey of 5-[(1Z,2E)-4-([1]benzofuro[3,2-c]carbazol-5-yl)-1-ethylidene-2-(trifluoromethyl)-3-[2-(trifluoromethyl)phenyl]penta-2,4-dienyl]-[1]benzofuro[3,2-c]carbazole?

The InChIKey is FYTMSMUOECVYMN-UHMVIRHFSA-N. The full InChI is InChI=1S/C51H30F6N2O2/c1-3-37(59-39-21-11-6-18-35(39)46-41(59)27-25-32-30-15-8-13-23-43(30)61-49(32)46)47(51(55,56)57)44(33-16-4-9-19-36(33)50(52,53)54)28(2)58-38-20-10-5-17-34(38)45-40(58)26-24-31-29-14-7-12-22-42(29)60-48(31)45/h3-27H,2H2,1H3/b37-3-,47-44-.

What are the key properties of 5-[(1Z,2E)-4-([1]benzofuro[3,2-c]carbazol-5-yl)-1-ethylidene-2-(trifluoromethyl)-3-[2-(trifluoromethyl)phenyl]penta-2,4-dienyl]-[1]benzofuro[3,2-c]carbazole?

5-[(1Z,2E)-4-([1]benzofuro[3,2-c]carbazol-5-yl)-1-ethylidene-2-(trifluoromethyl)-3-[2-(trifluoromethyl)phenyl]penta-2,4-dienyl]-[1]benzofuro[3,2-c]carbazole has a molecular weight of 816.80 g/mol, XLogP of 15.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1Z,2E)-4-([1]benzofuro[3,2-c]carbazol-5-yl)-1-ethylidene-2-(trifluoromethyl)-3-[2-(trifluoromethyl)phenyl]penta-2,4-dienyl]-[1]benzofuro[3,2-c]carbazole is sourced from PubChem (CID 139552712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139552712 — identifiers, structure, computed properties (public domain)

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