2-[[5-(N-phenylanilino)thiophen-2-yl]methylidene]cyclopenta[l]phenanthrene-1,3-dione

C34H21NO2S — CID 126733935

IUPAC2-[[5-(N-phenylanilino)thiophen-2-yl]methylidene]cyclopenta[l]phenanthrene-1,3-dione
SMILESO=C1C(=Cc2ccc(N(c3ccccc3)c3ccccc3)s2)C(=O)c2c1c1ccccc1c1ccccc21
InChIInChI=1S/C34H21NO2S/c36-33-29(34(37)32-28-18-10-8-16-26(28)25-15-7-9-17-27(25)31(32)33)21-24-19-20-30(38-24)35(22-11-3-1-4-12-22)23-13-5-2-6-14-23/h1-21H
InChIKeyFMLGNCJOVVKXDA-UHFFFAOYSA-N
MW507.61 g/mol
LogP8.99
Rot. Bonds4

About 2-[[5-(N-phenylanilino)thiophen-2-yl]methylidene]cyclopenta[l]phenanthrene-1,3-dione

2-[[5-(N-phenylanilino)thiophen-2-yl]methylidene]cyclopenta[l]phenanthrene-1,3-dione (PubChem CID 126733935) has the molecular formula C34H21NO2S and a molecular weight of 507.61 g/mol. Its IUPAC name is 2-[[5-(N-phenylanilino)thiophen-2-yl]methylidene]cyclopenta[l]phenanthrene-1,3-dione.

Molecular Properties

Compound Name2-[[5-(N-phenylanilino)thiophen-2-yl]methylidene]cyclopenta[l]phenanthrene-1,3-dione
PubChem CID126733935
Molecular FormulaC34H21NO2S
Molecular Weight507.61 g/mol
Exact Mass507.13
IUPAC Name2-[[5-(N-phenylanilino)thiophen-2-yl]methylidene]cyclopenta[l]phenanthrene-1,3-dione
SMILESO=C1C(=Cc2ccc(N(c3ccccc3)c3ccccc3)s2)C(=O)c2c1c1ccccc1c1ccccc21
InChIInChI=1S/C34H21NO2S/c36-33-29(34(37)32-28-18-10-8-16-26(28)25-15-7-9-17-27(25)31(32)33)21-24-19-20-30(38-24)35(22-11-3-1-4-12-22)23-13-5-2-6-14-23/h1-21H
InChIKeyFMLGNCJOVVKXDA-UHFFFAOYSA-N
XLogP8.99
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.61
LogP ≤ 58.99
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_3', 'substructure': 'N/A'}

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Related Compounds

4,5,6,7-tetrafluoro-2-[[5-(N-phenylanilino)thiophen-2-yl]methylidene]indene-1,3-dione
CID 58203048
2-[[5-[5-(N-phenylanilino)thiophen-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione
CID 137477238
(5E)-1-methyl-5-[[5-(N-phenylanilino)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 167153653
(2Z)-4,5,6,7-tetrafluoro-2-[[5-(N-naphthalen-1-ylanilino)thiophen-2-yl]methylidene]-3H-inden-1-one
CID 146551923
3-[[5-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]thiophen-2-yl]-naphthalen-1-ylamino]benzonitrile
CID 129181524
2-[[5-(3-chloro-N-(4-chloronaphthalen-1-yl)anilino)thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 129181637
(5E)-1,4-dimethyl-5-[[5-(N-naphthalen-1-ylanilino)thiophen-2-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile
CID 121364175
2-[[5-(3-chloro-N-(4-methylnaphthalen-1-yl)anilino)thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 126637131
5-[[5-(4-chloro-N-(4-chloronaphthalen-1-yl)anilino)thiophen-2-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 138700360
5-carbazol-9-yl-N,N-diphenylthiophen-2-amine
CID 171601547
N,N-diphenyl-5-[5-[5-(N-phenylanilino)thiophen-2-yl]thiophen-2-yl]thiophen-2-amine
CID 43833527
4-(N-[4-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]phenyl]anilino)benzonitrile
CID 138637061

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(N-phenylanilino)thiophen-2-yl]methylidene]cyclopenta[l]phenanthrene-1,3-dione?
The IUPAC name of 2-[[5-(N-phenylanilino)thiophen-2-yl]methylidene]cyclopenta[l]phenanthrene-1,3-dione (CID 126733935) is 2-[[5-(N-phenylanilino)thiophen-2-yl]methylidene]cyclopenta[l]phenanthrene-1,3-dione.
What is the SMILES notation for 2-[[5-(N-phenylanilino)thiophen-2-yl]methylidene]cyclopenta[l]phenanthrene-1,3-dione?
The canonical SMILES for 2-[[5-(N-phenylanilino)thiophen-2-yl]methylidene]cyclopenta[l]phenanthrene-1,3-dione is O=C1C(=Cc2ccc(N(c3ccccc3)c3ccccc3)s2)C(=O)c2c1c1ccccc1c1ccccc21.
What is the InChIKey of 2-[[5-(N-phenylanilino)thiophen-2-yl]methylidene]cyclopenta[l]phenanthrene-1,3-dione?
The InChIKey is FMLGNCJOVVKXDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H21NO2S/c36-33-29(34(37)32-28-18-10-8-16-26(28)25-15-7-9-17-27(25)31(32)33)21-24-19-20-30(38-24)35(22-11-3-1-4-12-22)23-13-5-2-6-14-23/h1-21H.
What are the key properties of 2-[[5-(N-phenylanilino)thiophen-2-yl]methylidene]cyclopenta[l]phenanthrene-1,3-dione?
2-[[5-(N-phenylanilino)thiophen-2-yl]methylidene]cyclopenta[l]phenanthrene-1,3-dione has a molecular weight of 507.61 g/mol, XLogP of 8.99, 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)thiophen-2-yl]methylidene]cyclopenta[l]phenanthrene-1,3-dione is sourced from PubChem (CID 126733935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).