2-[(5-carbazol-9-ylthiophen-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione

C30H17NO2S — CID 58203052

IUPAC2-[(5-carbazol-9-ylthiophen-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione
SMILESO=C1C(=Cc2ccc(-n3c4ccccc4c4ccccc43)s2)C(=O)c2cc3ccccc3cc21
InChIInChI=1S/C30H17NO2S/c32-29-23-15-18-7-1-2-8-19(18)16-24(23)30(33)25(29)17-20-13-14-28(34-20)31-26-11-5-3-9-21(26)22-10-4-6-12-27(22)31/h1-17H
InChIKeyJYUYQRJGSLQATH-UHFFFAOYSA-N
MW455.54 g/mol
LogP7.46
Rot. Bonds2

About 2-[(5-carbazol-9-ylthiophen-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione

2-[(5-carbazol-9-ylthiophen-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione (PubChem CID 58203052) has the molecular formula C30H17NO2S and a molecular weight of 455.54 g/mol. Its IUPAC name is 2-[(5-carbazol-9-ylthiophen-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione.

Molecular Properties

Compound Name2-[(5-carbazol-9-ylthiophen-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione
PubChem CID58203052
Molecular FormulaC30H17NO2S
Molecular Weight455.54 g/mol
Exact Mass455.10
IUPAC Name2-[(5-carbazol-9-ylthiophen-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione
SMILESO=C1C(=Cc2ccc(-n3c4ccccc4c4ccccc43)s2)C(=O)c2cc3ccccc3cc21
InChIInChI=1S/C30H17NO2S/c32-29-23-15-18-7-1-2-8-19(18)16-24(23)30(33)25(29)17-20-13-14-28(34-20)31-26-11-5-3-9-21(26)22-10-4-6-12-27(22)31/h1-17H
InChIKeyJYUYQRJGSLQATH-UHFFFAOYSA-N
XLogP7.46
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.54
LogP ≤ 57.46
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-carbazol-9-ylthiophen-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione?
The IUPAC name of 2-[(5-carbazol-9-ylthiophen-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione (CID 58203052) is 2-[(5-carbazol-9-ylthiophen-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione.
What is the SMILES notation for 2-[(5-carbazol-9-ylthiophen-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione?
The canonical SMILES for 2-[(5-carbazol-9-ylthiophen-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione is O=C1C(=Cc2ccc(-n3c4ccccc4c4ccccc43)s2)C(=O)c2cc3ccccc3cc21.
What is the InChIKey of 2-[(5-carbazol-9-ylthiophen-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione?
The InChIKey is JYUYQRJGSLQATH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H17NO2S/c32-29-23-15-18-7-1-2-8-19(18)16-24(23)30(33)25(29)17-20-13-14-28(34-20)31-26-11-5-3-9-21(26)22-10-4-6-12-27(22)31/h1-17H.
What are the key properties of 2-[(5-carbazol-9-ylthiophen-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione?
2-[(5-carbazol-9-ylthiophen-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione has a molecular weight of 455.54 g/mol, XLogP of 7.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-carbazol-9-ylthiophen-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione is sourced from PubChem (CID 58203052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).