2-[[5-(N-phenylanilino)furan-2-yl]methylidene]cyclopenta[b]anthracene-1,3-dione

C34H21NO3 — CID 154936229

IUPAC2-[[5-(N-phenylanilino)furan-2-yl]methylidene]cyclopenta[b]anthracene-1,3-dione
SMILESO=C1C(=Cc2ccc(N(c3ccccc3)c3ccccc3)o2)C(=O)c2cc3cc4ccccc4cc3cc21
InChIInChI=1S/C34H21NO3/c36-33-29-19-24-17-22-9-7-8-10-23(22)18-25(24)20-30(29)34(37)31(33)21-28-15-16-32(38-28)35(26-11-3-1-4-12-26)27-13-5-2-6-14-27/h1-21H
InChIKeyKNHMTTORJABPDW-UHFFFAOYSA-N
MW491.55 g/mol
LogP8.52
Rot. Bonds4

About 2-[[5-(N-phenylanilino)furan-2-yl]methylidene]cyclopenta[b]anthracene-1,3-dione

2-[[5-(N-phenylanilino)furan-2-yl]methylidene]cyclopenta[b]anthracene-1,3-dione (PubChem CID 154936229) has the molecular formula C34H21NO3 and a molecular weight of 491.55 g/mol. Its IUPAC name is 2-[[5-(N-phenylanilino)furan-2-yl]methylidene]cyclopenta[b]anthracene-1,3-dione.

Molecular Properties

Compound Name2-[[5-(N-phenylanilino)furan-2-yl]methylidene]cyclopenta[b]anthracene-1,3-dione
PubChem CID154936229
Molecular FormulaC34H21NO3
Molecular Weight491.55 g/mol
Exact Mass491.15
IUPAC Name2-[[5-(N-phenylanilino)furan-2-yl]methylidene]cyclopenta[b]anthracene-1,3-dione
SMILESO=C1C(=Cc2ccc(N(c3ccccc3)c3ccccc3)o2)C(=O)c2cc3cc4ccccc4cc3cc21
InChIInChI=1S/C34H21NO3/c36-33-29-19-24-17-22-9-7-8-10-23(22)18-25(24)20-30(29)34(37)31(33)21-28-15-16-32(38-28)35(26-11-3-1-4-12-26)27-13-5-2-6-14-27/h1-21H
InChIKeyKNHMTTORJABPDW-UHFFFAOYSA-N
XLogP8.52
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.55
LogP ≤ 58.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-[[5-(4-fluoro-N-(4-fluorophenyl)anilino)furan-2-yl]methylidene]-5,6-dimethylindene-1,3-dione
CID 154936125
3-[[4-(N-phenylanilino)phenyl]methylidene]benzo[g]chromene-2,4-dione
CID 72639477
2-N,5-N-dinaphthalen-2-yl-2-N,5-N-diphenylfuran-2,5-diamine
CID 139844355
heptacene-7,16-dione
CID 44720481
2-[[6-(N-phenylanilino)furo[3,2-b][1]benzofuran-2-yl]methylidene]indene-1,3-dione
CID 137477114
4-[[5-[N-(1,3-oxazol-2-yl)anilino]furan-2-yl]methylidene]-1,2-diphenylpyrazolidine-3,5-dione
CID 154936250
2-[[4-(N-phenylanilino)phenyl]methylidene]indene-1,3-dione
CID 22982112
2-[4-(N-phenylanilino)phenyl]tetracene-5,12-dione
CID 155243858
2-[[6-(N-naphthalen-1-ylanilino)naphthalen-2-yl]methylidene]indene-1,3-dione
CID 51348392
2-[[5-(4-methylphenyl)thieno[3,2-b]furan-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 170175022
2-[[4,4-dimethyl-6-(N-phenylanilino)indeno[1,2-b]furan-2-yl]methylidene]-5,6-difluoroindene-1,3-dione
CID 138500744
2-[[7,7-dimethyl-10-(N-phenylanilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 138500720

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(N-phenylanilino)furan-2-yl]methylidene]cyclopenta[b]anthracene-1,3-dione?
The IUPAC name of 2-[[5-(N-phenylanilino)furan-2-yl]methylidene]cyclopenta[b]anthracene-1,3-dione (CID 154936229) is 2-[[5-(N-phenylanilino)furan-2-yl]methylidene]cyclopenta[b]anthracene-1,3-dione.
What is the SMILES notation for 2-[[5-(N-phenylanilino)furan-2-yl]methylidene]cyclopenta[b]anthracene-1,3-dione?
The canonical SMILES for 2-[[5-(N-phenylanilino)furan-2-yl]methylidene]cyclopenta[b]anthracene-1,3-dione is O=C1C(=Cc2ccc(N(c3ccccc3)c3ccccc3)o2)C(=O)c2cc3cc4ccccc4cc3cc21.
What is the InChIKey of 2-[[5-(N-phenylanilino)furan-2-yl]methylidene]cyclopenta[b]anthracene-1,3-dione?
The InChIKey is KNHMTTORJABPDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H21NO3/c36-33-29-19-24-17-22-9-7-8-10-23(22)18-25(24)20-30(29)34(37)31(33)21-28-15-16-32(38-28)35(26-11-3-1-4-12-26)27-13-5-2-6-14-27/h1-21H.
What are the key properties of 2-[[5-(N-phenylanilino)furan-2-yl]methylidene]cyclopenta[b]anthracene-1,3-dione?
2-[[5-(N-phenylanilino)furan-2-yl]methylidene]cyclopenta[b]anthracene-1,3-dione has a molecular weight of 491.55 g/mol, XLogP of 8.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(N-phenylanilino)furan-2-yl]methylidene]cyclopenta[b]anthracene-1,3-dione is sourced from PubChem (CID 154936229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).