2-[[6-[[(E,1E)-1-cyclohexa-2,4-dien-1-ylidenepent-2-en-3-yl]-(5-fluoronaphthalen-1-yl)amino]naphthalen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione

C45H32FNO2 — CID 89400226

IUPAC2-[[6-[[(E,1E)-1-cyclohexa-2,4-dien-1-ylidenepent-2-en-3-yl]-(5-fluoronaphthalen-1-yl)amino]naphthalen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
SMILESCC/C(=C\C=C1\C=CC=CC1)N(c1ccc2cc(C=C3C(=O)c4cc5ccccc5cc4C3=O)ccc2c1)c1cccc2c(F)cccc12
InChIInChI=1S/C45H32FNO2/c1-2-35(22-19-29-10-4-3-5-11-29)47(43-17-9-14-37-38(43)15-8-16-42(37)46)36-23-21-33-24-30(18-20-34(33)26-36)25-41-44(48)39-27-31-12-6-7-13-32(31)28-40(39)45(41)49/h3-10,12-28H,2,11H2,1H3/b29-19-,35-22+
InChIKeyOTQHHUXREGZISP-NZPOLGONSA-N
MW637.75 g/mol
LogP11.62
Rot. Bonds6

About 2-[[6-[[(E,1E)-1-cyclohexa-2,4-dien-1-ylidenepent-2-en-3-yl]-(5-fluoronaphthalen-1-yl)amino]naphthalen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione

2-[[6-[[(E,1E)-1-cyclohexa-2,4-dien-1-ylidenepent-2-en-3-yl]-(5-fluoronaphthalen-1-yl)amino]naphthalen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (PubChem CID 89400226) has the molecular formula C45H32FNO2 and a molecular weight of 637.75 g/mol. Its IUPAC name is 2-[[6-[[(E,1E)-1-cyclohexa-2,4-dien-1-ylidenepent-2-en-3-yl]-(5-fluoronaphthalen-1-yl)amino]naphthalen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.

Molecular Properties

Compound Name2-[[6-[[(E,1E)-1-cyclohexa-2,4-dien-1-ylidenepent-2-en-3-yl]-(5-fluoronaphthalen-1-yl)amino]naphthalen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
PubChem CID89400226
Molecular FormulaC45H32FNO2
Molecular Weight637.75 g/mol
Exact Mass637.24
IUPAC Name2-[[6-[[(E,1E)-1-cyclohexa-2,4-dien-1-ylidenepent-2-en-3-yl]-(5-fluoronaphthalen-1-yl)amino]naphthalen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
SMILESCC/C(=C\C=C1\C=CC=CC1)N(c1ccc2cc(C=C3C(=O)c4cc5ccccc5cc4C3=O)ccc2c1)c1cccc2c(F)cccc12
InChIInChI=1S/C45H32FNO2/c1-2-35(22-19-29-10-4-3-5-11-29)47(43-17-9-14-37-38(43)15-8-16-42(37)46)36-23-21-33-24-30(18-20-34(33)26-36)25-41-44(48)39-27-31-12-6-7-13-32(31)28-40(39)45(41)49/h3-10,12-28H,2,11H2,1H3/b29-19-,35-22+
InChIKeyOTQHHUXREGZISP-NZPOLGONSA-N
XLogP11.62
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.75
LogP ≤ 511.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 2-[[6-[[(E,1E)-1-cyclohexa-2,4-dien-1-ylidenepent-2-en-3-yl]-(5-fluoronaphthalen-1-yl)amino]naphthalen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[(E,1E)-1-cyclohexa-2,4-dien-1-ylidenepent-2-en-3-yl]-(5-fluoronaphthalen-1-yl)amino]naphthalen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
The IUPAC name of 2-[[6-[[(E,1E)-1-cyclohexa-2,4-dien-1-ylidenepent-2-en-3-yl]-(5-fluoronaphthalen-1-yl)amino]naphthalen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (CID 89400226) is 2-[[6-[[(E,1E)-1-cyclohexa-2,4-dien-1-ylidenepent-2-en-3-yl]-(5-fluoronaphthalen-1-yl)amino]naphthalen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.
What is the SMILES notation for 2-[[6-[[(E,1E)-1-cyclohexa-2,4-dien-1-ylidenepent-2-en-3-yl]-(5-fluoronaphthalen-1-yl)amino]naphthalen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
The canonical SMILES for 2-[[6-[[(E,1E)-1-cyclohexa-2,4-dien-1-ylidenepent-2-en-3-yl]-(5-fluoronaphthalen-1-yl)amino]naphthalen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is CC/C(=C\C=C1\C=CC=CC1)N(c1ccc2cc(C=C3C(=O)c4cc5ccccc5cc4C3=O)ccc2c1)c1cccc2c(F)cccc12.
What is the InChIKey of 2-[[6-[[(E,1E)-1-cyclohexa-2,4-dien-1-ylidenepent-2-en-3-yl]-(5-fluoronaphthalen-1-yl)amino]naphthalen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
The InChIKey is OTQHHUXREGZISP-NZPOLGONSA-N. The full InChI is InChI=1S/C45H32FNO2/c1-2-35(22-19-29-10-4-3-5-11-29)47(43-17-9-14-37-38(43)15-8-16-42(37)46)36-23-21-33-24-30(18-20-34(33)26-36)25-41-44(48)39-27-31-12-6-7-13-32(31)28-40(39)45(41)49/h3-10,12-28H,2,11H2,1H3/b29-19-,35-22+.
What are the key properties of 2-[[6-[[(E,1E)-1-cyclohexa-2,4-dien-1-ylidenepent-2-en-3-yl]-(5-fluoronaphthalen-1-yl)amino]naphthalen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
2-[[6-[[(E,1E)-1-cyclohexa-2,4-dien-1-ylidenepent-2-en-3-yl]-(5-fluoronaphthalen-1-yl)amino]naphthalen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione has a molecular weight of 637.75 g/mol, XLogP of 11.62, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[[(E,1E)-1-cyclohexa-2,4-dien-1-ylidenepent-2-en-3-yl]-(5-fluoronaphthalen-1-yl)amino]naphthalen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is sourced from PubChem (CID 89400226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).