2-[[5-[4,4-dimethyl-6-(N-phenylanilino)indeno[1,2-b]thiophen-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione

C39H27NO2S2 — CID 166749792

IUPAC2-[[5-[4,4-dimethyl-6-(N-phenylanilino)indeno[1,2-b]thiophen-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione
SMILESCC1(C)c2cc(N(c3ccccc3)c3ccccc3)ccc2-c2sc(-c3ccc(C=C4C(=O)c5ccccc5C4=O)s3)cc21
InChIInChI=1S/C39H27NO2S2/c1-39(2)32-21-26(40(24-11-5-3-6-12-24)25-13-7-4-8-14-25)17-19-30(32)38-33(39)23-35(44-38)34-20-18-27(43-34)22-31-36(41)28-15-9-10-16-29(28)37(31)42/h3-23H,1-2H3
InChIKeyKPMFBVZTZQZFNY-UHFFFAOYSA-N
MW605.78 g/mol
LogP10.72
Rot. Bonds5

About 2-[[5-[4,4-dimethyl-6-(N-phenylanilino)indeno[1,2-b]thiophen-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione

2-[[5-[4,4-dimethyl-6-(N-phenylanilino)indeno[1,2-b]thiophen-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione (PubChem CID 166749792) has the molecular formula C39H27NO2S2 and a molecular weight of 605.78 g/mol. Its IUPAC name is 2-[[5-[4,4-dimethyl-6-(N-phenylanilino)indeno[1,2-b]thiophen-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione.

Molecular Properties

Compound Name2-[[5-[4,4-dimethyl-6-(N-phenylanilino)indeno[1,2-b]thiophen-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione
PubChem CID166749792
Molecular FormulaC39H27NO2S2
Molecular Weight605.78 g/mol
Exact Mass605.15
IUPAC Name2-[[5-[4,4-dimethyl-6-(N-phenylanilino)indeno[1,2-b]thiophen-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione
SMILESCC1(C)c2cc(N(c3ccccc3)c3ccccc3)ccc2-c2sc(-c3ccc(C=C4C(=O)c5ccccc5C4=O)s3)cc21
InChIInChI=1S/C39H27NO2S2/c1-39(2)32-21-26(40(24-11-5-3-6-12-24)25-13-7-4-8-14-25)17-19-30(32)38-33(39)23-35(44-38)34-20-18-27(43-34)22-31-36(41)28-15-9-10-16-29(28)37(31)42/h3-23H,1-2H3
InChIKeyKPMFBVZTZQZFNY-UHFFFAOYSA-N
XLogP10.72
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.78
LogP ≤ 510.72
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-[[5-[4,4-dimethyl-6-(N-phenylanilino)indeno[1,2-b]thiophen-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione with MolForge

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Related Compounds

5,6-dichloro-2-[[6-(N-(2,6-ditert-butyl-4-pyridinyl)anilino)-4,4-dimethylindeno[1,2-b]thiophen-2-yl]methylidene]indene-1,3-dione
CID 138500656
2-[[5-[5-(N-phenylanilino)thiophen-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione
CID 137477238
2-[[4-methyl-6-(N-phenylanilino)-4-(trifluoromethyl)indeno[1,2-b]thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 159989836
2-[[10-[(1,3-dioxoinden-2-ylidene)methyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]indene-1,3-dione
CID 164993376
2-[[6-(N-(3,5-dimethylphenyl)anilino)-4,4-dimethylindeno[1,2-b]furan-2-yl]methylidene]indene-1,3-dione
CID 138500571
2-[[10-(N-dibenzothiophen-2-ylanilino)-7,7-dimethyl-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]indene-1,3-dione
CID 138500721
7-[5-[5-[5-[9,9-dimethyl-7-(N-phenylanilino)fluoren-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-9,9-dimethyl-N,N-diphenylfluoren-2-amine
CID 102025534
4-(N-[4-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]phenyl]anilino)benzonitrile
CID 138637061
2-[[4,4-dimethyl-6-(N-phenylanilino)indeno[1,2-b]furan-2-yl]methylidene]-5,6-difluoroindene-1,3-dione
CID 138500744
5-[6-[bis(9,9-dimethylfluoren-2-yl)amino]-1-benzothiophen-2-yl]thiophene-2-carbaldehyde
CID 58988517
(6E)-6-[[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[c]pyridine-5,7-dione
CID 138500664
(E)-3-[5-[5-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enal
CID 102328070

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[4,4-dimethyl-6-(N-phenylanilino)indeno[1,2-b]thiophen-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione?
The IUPAC name of 2-[[5-[4,4-dimethyl-6-(N-phenylanilino)indeno[1,2-b]thiophen-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione (CID 166749792) is 2-[[5-[4,4-dimethyl-6-(N-phenylanilino)indeno[1,2-b]thiophen-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione.
What is the SMILES notation for 2-[[5-[4,4-dimethyl-6-(N-phenylanilino)indeno[1,2-b]thiophen-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione?
The canonical SMILES for 2-[[5-[4,4-dimethyl-6-(N-phenylanilino)indeno[1,2-b]thiophen-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione is CC1(C)c2cc(N(c3ccccc3)c3ccccc3)ccc2-c2sc(-c3ccc(C=C4C(=O)c5ccccc5C4=O)s3)cc21.
What is the InChIKey of 2-[[5-[4,4-dimethyl-6-(N-phenylanilino)indeno[1,2-b]thiophen-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione?
The InChIKey is KPMFBVZTZQZFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H27NO2S2/c1-39(2)32-21-26(40(24-11-5-3-6-12-24)25-13-7-4-8-14-25)17-19-30(32)38-33(39)23-35(44-38)34-20-18-27(43-34)22-31-36(41)28-15-9-10-16-29(28)37(31)42/h3-23H,1-2H3.
What are the key properties of 2-[[5-[4,4-dimethyl-6-(N-phenylanilino)indeno[1,2-b]thiophen-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione?
2-[[5-[4,4-dimethyl-6-(N-phenylanilino)indeno[1,2-b]thiophen-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione has a molecular weight of 605.78 g/mol, XLogP of 10.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[4,4-dimethyl-6-(N-phenylanilino)indeno[1,2-b]thiophen-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione is sourced from PubChem (CID 166749792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).