2-[[6-(N-(3,5-dimethylphenyl)anilino)-4,4-dimethylindeno[1,2-b]furan-2-yl]methylidene]indene-1,3-dione

C37H29NO3 — CID 138500571

IUPAC2-[[6-(N-(3,5-dimethylphenyl)anilino)-4,4-dimethylindeno[1,2-b]furan-2-yl]methylidene]indene-1,3-dione
SMILESCc1cc(C)cc(N(c2ccccc2)c2ccc3c(c2)C(C)(C)c2cc(C=C4C(=O)c5ccccc5C4=O)oc2-3)c1
InChIInChI=1S/C37H29NO3/c1-22-16-23(2)18-26(17-22)38(24-10-6-5-7-11-24)25-14-15-30-32(19-25)37(3,4)33-21-27(41-36(30)33)20-31-34(39)28-12-8-9-13-29(28)35(31)40/h5-21H,1-4H3
InChIKeyDPSHBPFOHALZRJ-UHFFFAOYSA-N
MW535.64 g/mol
LogP9.14
Rot. Bonds4

About 2-[[6-(N-(3,5-dimethylphenyl)anilino)-4,4-dimethylindeno[1,2-b]furan-2-yl]methylidene]indene-1,3-dione

2-[[6-(N-(3,5-dimethylphenyl)anilino)-4,4-dimethylindeno[1,2-b]furan-2-yl]methylidene]indene-1,3-dione (PubChem CID 138500571) has the molecular formula C37H29NO3 and a molecular weight of 535.64 g/mol. Its IUPAC name is 2-[[6-(N-(3,5-dimethylphenyl)anilino)-4,4-dimethylindeno[1,2-b]furan-2-yl]methylidene]indene-1,3-dione.

Molecular Properties

Compound Name2-[[6-(N-(3,5-dimethylphenyl)anilino)-4,4-dimethylindeno[1,2-b]furan-2-yl]methylidene]indene-1,3-dione
PubChem CID138500571
Molecular FormulaC37H29NO3
Molecular Weight535.64 g/mol
Exact Mass535.21
IUPAC Name2-[[6-(N-(3,5-dimethylphenyl)anilino)-4,4-dimethylindeno[1,2-b]furan-2-yl]methylidene]indene-1,3-dione
SMILESCc1cc(C)cc(N(c2ccccc2)c2ccc3c(c2)C(C)(C)c2cc(C=C4C(=O)c5ccccc5C4=O)oc2-3)c1
InChIInChI=1S/C37H29NO3/c1-22-16-23(2)18-26(17-22)38(24-10-6-5-7-11-24)25-14-15-30-32(19-25)37(3,4)33-21-27(41-36(30)33)20-31-34(39)28-12-8-9-13-29(28)35(31)40/h5-21H,1-4H3
InChIKeyDPSHBPFOHALZRJ-UHFFFAOYSA-N
XLogP9.14
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.64
LogP ≤ 59.14
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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Related Compounds

2-[[4,4-dimethyl-6-(N-phenylanilino)indeno[1,2-b]furan-2-yl]methylidene]-5,6-difluoroindene-1,3-dione
CID 138500744
2-[(2Z)-2-[[6-(N-(2,6-dimethyl-4-pyridinyl)anilino)-4,4-dimethylindeno[1,2-b]furan-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
CID 138500668
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
N-(3,5-dimethylphenyl)-9,9-dimethyl-N-[4-[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]phenyl]fluoren-2-amine
CID 89067791
N-(3,5-dimethylphenyl)-9,9-dimethyl-N-(3-methylphenyl)-7-[2-[4-(N-phenylanilino)phenyl]ethenyl]fluoren-2-amine
CID 91484997
6,6,12,12-tetramethyl-2-(N-phenylanilino)indeno[1,2-b]fluorene-8-carbaldehyde
CID 89335581
N-(3,5-dimethylphenyl)-9,9-dimethyl-N-naphthalen-2-yl-7-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]fluoren-2-amine
CID 89067686
9,9-dimethyl-N,N-bis(4-methylphenyl)fluoren-2-amine
CID 11111910
7-[2-[9,9-dimethyl-7-(3-methyl-N-(3-methylphenyl)anilino)fluoren-2-yl]ethenyl]-9,9-dimethyl-N,N-diphenylfluoren-2-amine
CID 90878487
7-[(E)-2-[9,9-dimethyl-7-(N-(3-methylphenyl)anilino)fluoren-2-yl]ethenyl]-9,9-dimethyl-N-(3-methylphenyl)-N-phenylfluoren-2-amine
CID 89074664
8,8,13,13-tetramethyl-5-N,5-N,16-N,16-N-tetraphenylhexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1(23),2(7),3,5,9,11,14(19),15,17,20(24),21-undecaene-5,16-diamine
CID 59181773
10,10,20,20,21,21-hexamethyl-N,N-diphenylpentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-7-amine
CID 163520415

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(N-(3,5-dimethylphenyl)anilino)-4,4-dimethylindeno[1,2-b]furan-2-yl]methylidene]indene-1,3-dione?
The IUPAC name of 2-[[6-(N-(3,5-dimethylphenyl)anilino)-4,4-dimethylindeno[1,2-b]furan-2-yl]methylidene]indene-1,3-dione (CID 138500571) is 2-[[6-(N-(3,5-dimethylphenyl)anilino)-4,4-dimethylindeno[1,2-b]furan-2-yl]methylidene]indene-1,3-dione.
What is the SMILES notation for 2-[[6-(N-(3,5-dimethylphenyl)anilino)-4,4-dimethylindeno[1,2-b]furan-2-yl]methylidene]indene-1,3-dione?
The canonical SMILES for 2-[[6-(N-(3,5-dimethylphenyl)anilino)-4,4-dimethylindeno[1,2-b]furan-2-yl]methylidene]indene-1,3-dione is Cc1cc(C)cc(N(c2ccccc2)c2ccc3c(c2)C(C)(C)c2cc(C=C4C(=O)c5ccccc5C4=O)oc2-3)c1.
What is the InChIKey of 2-[[6-(N-(3,5-dimethylphenyl)anilino)-4,4-dimethylindeno[1,2-b]furan-2-yl]methylidene]indene-1,3-dione?
The InChIKey is DPSHBPFOHALZRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H29NO3/c1-22-16-23(2)18-26(17-22)38(24-10-6-5-7-11-24)25-14-15-30-32(19-25)37(3,4)33-21-27(41-36(30)33)20-31-34(39)28-12-8-9-13-29(28)35(31)40/h5-21H,1-4H3.
What are the key properties of 2-[[6-(N-(3,5-dimethylphenyl)anilino)-4,4-dimethylindeno[1,2-b]furan-2-yl]methylidene]indene-1,3-dione?
2-[[6-(N-(3,5-dimethylphenyl)anilino)-4,4-dimethylindeno[1,2-b]furan-2-yl]methylidene]indene-1,3-dione has a molecular weight of 535.64 g/mol, XLogP of 9.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(N-(3,5-dimethylphenyl)anilino)-4,4-dimethylindeno[1,2-b]furan-2-yl]methylidene]indene-1,3-dione is sourced from PubChem (CID 138500571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).