2-[[6'-(N-(6-methyl-3-pyridinyl)anilino)spiro[fluorene-9,4'-indeno[1,2-b]thiophene]-2'-yl]methylidene]indene-1,3-dione

C45H28N2O2S — CID 138500463

IUPAC2-[[6'-(N-(6-methyl-3-pyridinyl)anilino)spiro[fluorene-9,4'-indeno[1,2-b]thiophene]-2'-yl]methylidene]indene-1,3-dione
SMILESCc1ccc(N(c2ccccc2)c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2cc(C=C4C(=O)c5ccccc5C4=O)sc2-3)cn1
InChIInChI=1S/C45H28N2O2S/c1-27-19-20-30(26-46-27)47(28-11-3-2-4-12-28)29-21-22-36-40(23-29)45(38-17-9-7-13-32(38)33-14-8-10-18-39(33)45)41-25-31(50-44(36)41)24-37-42(48)34-15-5-6-16-35(34)43(37)49/h2-26H,1H3
InChIKeyDLRGRGWOSHOKCN-UHFFFAOYSA-N
MW660.80 g/mol
LogP10.73
Rot. Bonds4

About 2-[[6'-(N-(6-methyl-3-pyridinyl)anilino)spiro[fluorene-9,4'-indeno[1,2-b]thiophene]-2'-yl]methylidene]indene-1,3-dione

2-[[6'-(N-(6-methyl-3-pyridinyl)anilino)spiro[fluorene-9,4'-indeno[1,2-b]thiophene]-2'-yl]methylidene]indene-1,3-dione (PubChem CID 138500463) has the molecular formula C45H28N2O2S and a molecular weight of 660.80 g/mol. Its IUPAC name is 2-[[6'-(N-(6-methyl-3-pyridinyl)anilino)spiro[fluorene-9,4'-indeno[1,2-b]thiophene]-2'-yl]methylidene]indene-1,3-dione.

Molecular Properties

Compound Name2-[[6'-(N-(6-methyl-3-pyridinyl)anilino)spiro[fluorene-9,4'-indeno[1,2-b]thiophene]-2'-yl]methylidene]indene-1,3-dione
PubChem CID138500463
Molecular FormulaC45H28N2O2S
Molecular Weight660.80 g/mol
Exact Mass660.19
IUPAC Name2-[[6'-(N-(6-methyl-3-pyridinyl)anilino)spiro[fluorene-9,4'-indeno[1,2-b]thiophene]-2'-yl]methylidene]indene-1,3-dione
SMILESCc1ccc(N(c2ccccc2)c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2cc(C=C4C(=O)c5ccccc5C4=O)sc2-3)cn1
InChIInChI=1S/C45H28N2O2S/c1-27-19-20-30(26-46-27)47(28-11-3-2-4-12-28)29-21-22-36-40(23-29)45(38-17-9-7-13-32(38)33-14-8-10-18-39(33)45)41-25-31(50-44(36)41)24-37-42(48)34-15-5-6-16-35(34)43(37)49/h2-26H,1H3
InChIKeyDLRGRGWOSHOKCN-UHFFFAOYSA-N
XLogP10.73
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.80
LogP ≤ 510.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'-(N-(6-methyl-3-pyridinyl)anilino)spiro[fluorene-9,4'-indeno[1,2-b]thiophene]-2'-yl]methylidene]indene-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[6'-(N-(6-methyl-3-pyridinyl)anilino)spiro[fluorene-9,4'-indeno[1,2-b]thiophene]-2'-yl]methylidene]indene-1,3-dione?
The IUPAC name of 2-[[6'-(N-(6-methyl-3-pyridinyl)anilino)spiro[fluorene-9,4'-indeno[1,2-b]thiophene]-2'-yl]methylidene]indene-1,3-dione (CID 138500463) is 2-[[6'-(N-(6-methyl-3-pyridinyl)anilino)spiro[fluorene-9,4'-indeno[1,2-b]thiophene]-2'-yl]methylidene]indene-1,3-dione.
What is the SMILES notation for 2-[[6'-(N-(6-methyl-3-pyridinyl)anilino)spiro[fluorene-9,4'-indeno[1,2-b]thiophene]-2'-yl]methylidene]indene-1,3-dione?
The canonical SMILES for 2-[[6'-(N-(6-methyl-3-pyridinyl)anilino)spiro[fluorene-9,4'-indeno[1,2-b]thiophene]-2'-yl]methylidene]indene-1,3-dione is Cc1ccc(N(c2ccccc2)c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2cc(C=C4C(=O)c5ccccc5C4=O)sc2-3)cn1.
What is the InChIKey of 2-[[6'-(N-(6-methyl-3-pyridinyl)anilino)spiro[fluorene-9,4'-indeno[1,2-b]thiophene]-2'-yl]methylidene]indene-1,3-dione?
The InChIKey is DLRGRGWOSHOKCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28N2O2S/c1-27-19-20-30(26-46-27)47(28-11-3-2-4-12-28)29-21-22-36-40(23-29)45(38-17-9-7-13-32(38)33-14-8-10-18-39(33)45)41-25-31(50-44(36)41)24-37-42(48)34-15-5-6-16-35(34)43(37)49/h2-26H,1H3.
What are the key properties of 2-[[6'-(N-(6-methyl-3-pyridinyl)anilino)spiro[fluorene-9,4'-indeno[1,2-b]thiophene]-2'-yl]methylidene]indene-1,3-dione?
2-[[6'-(N-(6-methyl-3-pyridinyl)anilino)spiro[fluorene-9,4'-indeno[1,2-b]thiophene]-2'-yl]methylidene]indene-1,3-dione has a molecular weight of 660.80 g/mol, XLogP of 10.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6'-(N-(6-methyl-3-pyridinyl)anilino)spiro[fluorene-9,4'-indeno[1,2-b]thiophene]-2'-yl]methylidene]indene-1,3-dione is sourced from PubChem (CID 138500463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).