2-[[4-(N-[(4aE,6E,7Z,10Z)-6-ethylidene-9H-benzo[8]annulen-5-yl]-4-methylanilino)phenyl]methylidene]indene-1,3-dione

C37H29NO2 — CID 144559187

IUPAC2-[[4-(N-[(4aE,6E,7Z,10Z)-6-ethylidene-9H-benzo[8]annulen-5-yl]-4-methylanilino)phenyl]methylidene]indene-1,3-dione
SMILESC/C=C1\C=C/C/C=c2/cccc\c2=C\1N(c1ccc(C)cc1)c1ccc(C=C2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C37H29NO2/c1-3-27-10-4-5-11-28-12-6-7-13-31(28)35(27)38(29-20-16-25(2)17-21-29)30-22-18-26(19-23-30)24-34-36(39)32-14-8-9-15-33(32)37(34)40/h3-4,6-24H,5H2,1-2H3/b10-4-,27-3+,28-11-,35-31+
InChIKeyFEQQVLKAKJDHQR-BFDRVRPYSA-N
MW519.64 g/mol
LogP7.09
Rot. Bonds4

About 2-[[4-(N-[(4aE,6E,7Z,10Z)-6-ethylidene-9H-benzo[8]annulen-5-yl]-4-methylanilino)phenyl]methylidene]indene-1,3-dione

2-[[4-(N-[(4aE,6E,7Z,10Z)-6-ethylidene-9H-benzo[8]annulen-5-yl]-4-methylanilino)phenyl]methylidene]indene-1,3-dione (PubChem CID 144559187) has the molecular formula C37H29NO2 and a molecular weight of 519.64 g/mol. Its IUPAC name is 2-[[4-(N-[(4aE,6E,7Z,10Z)-6-ethylidene-9H-benzo[8]annulen-5-yl]-4-methylanilino)phenyl]methylidene]indene-1,3-dione.

Molecular Properties

Compound Name2-[[4-(N-[(4aE,6E,7Z,10Z)-6-ethylidene-9H-benzo[8]annulen-5-yl]-4-methylanilino)phenyl]methylidene]indene-1,3-dione
PubChem CID144559187
Molecular FormulaC37H29NO2
Molecular Weight519.64 g/mol
Exact Mass519.22
IUPAC Name2-[[4-(N-[(4aE,6E,7Z,10Z)-6-ethylidene-9H-benzo[8]annulen-5-yl]-4-methylanilino)phenyl]methylidene]indene-1,3-dione
SMILESC/C=C1\C=C/C/C=c2/cccc\c2=C\1N(c1ccc(C)cc1)c1ccc(C=C2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C37H29NO2/c1-3-27-10-4-5-11-28-12-6-7-13-31(28)35(27)38(29-20-16-25(2)17-21-29)30-22-18-26(19-23-30)24-34-36(39)32-14-8-9-15-33(32)37(34)40/h3-4,6-24H,5H2,1-2H3/b10-4-,27-3+,28-11-,35-31+
InChIKeyFEQQVLKAKJDHQR-BFDRVRPYSA-N
XLogP7.09
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.64
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[[4-(N-[(4aE,6E,7Z,10Z)-6-ethylidene-9H-benzo[8]annulen-5-yl]-4-methylanilino)phenyl]methylidene]indene-1,3-dione with MolForge

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Related Compounds

2-[[4-(N-phenylanilino)phenyl]methylidene]indene-1,3-dione
CID 22982112
2-[[4-(N-[4-[4-(N-[4-[(1,3-dioxoinden-2-ylidene)methyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]methylidene]indene-1,3-dione
CID 20617859
2-[[6-(dinaphthalen-2-ylamino)naphthalen-2-yl]methylidene]indene-1,3-dione;2-[[6-(4-methyl-N-(4-methylphenyl)anilino)naphthalen-2-yl]methylidene]indene-1,3-dione;2-[[6-(4-methyl-N-(4-phenylphenyl)anilino)naphthalen-2-yl]methylidene]indene-1,3-dione;2-[[6-(N-naphthalen-2-ylanilino)naphthalen-2-yl]methylidene]indene-1,3-dione;2-[[6-(N-(4-phenylphenyl)anilino)naphthalen-2-yl]methylidene]indene-1,3-dione
CID 161266677
5-methyl-8H-benzo[7]annulene
CID 142246381
4-(4-aminophenyl)aniline;4-methyl-N-(4-methylphenyl)-N-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidenemethyl)phenyl]aniline
CID 67903713
2-[[4-[N-benzyl-4-[N-benzyl-4-[(1,3-dioxoinden-2-ylidene)methyl]anilino]anilino]phenyl]methylidene]indene-1,3-dione
CID 59994776
N,N-bis(4-tert-butylphenyl)-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidenemethyl)aniline
CID 22900167
ethyl (3Z)-3-[[4-(dimethylamino)phenyl]methylidene]-2-oxoindole-1-carboxylate
CID 122182247
(1E)-1-[(4-methylphenyl)methylidene]-3,4-dihydronaphthalen-2-one
CID 10879469
fluoren-9-one;4-methylbenzaldehyde
CID 19356892
4-[[4-(dimethylamino)phenyl]methylidene]-2-(2-methylphenyl)isoquinoline-1,3-dione
CID 30592115
2-[[6-(4-phenyl-N-(2,4,6-trimethylphenyl)anilino)naphthalen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 58175017

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(N-[(4aE,6E,7Z,10Z)-6-ethylidene-9H-benzo[8]annulen-5-yl]-4-methylanilino)phenyl]methylidene]indene-1,3-dione?
The IUPAC name of 2-[[4-(N-[(4aE,6E,7Z,10Z)-6-ethylidene-9H-benzo[8]annulen-5-yl]-4-methylanilino)phenyl]methylidene]indene-1,3-dione (CID 144559187) is 2-[[4-(N-[(4aE,6E,7Z,10Z)-6-ethylidene-9H-benzo[8]annulen-5-yl]-4-methylanilino)phenyl]methylidene]indene-1,3-dione.
What is the SMILES notation for 2-[[4-(N-[(4aE,6E,7Z,10Z)-6-ethylidene-9H-benzo[8]annulen-5-yl]-4-methylanilino)phenyl]methylidene]indene-1,3-dione?
The canonical SMILES for 2-[[4-(N-[(4aE,6E,7Z,10Z)-6-ethylidene-9H-benzo[8]annulen-5-yl]-4-methylanilino)phenyl]methylidene]indene-1,3-dione is C/C=C1\C=C/C/C=c2/cccc\c2=C\1N(c1ccc(C)cc1)c1ccc(C=C2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-[[4-(N-[(4aE,6E,7Z,10Z)-6-ethylidene-9H-benzo[8]annulen-5-yl]-4-methylanilino)phenyl]methylidene]indene-1,3-dione?
The InChIKey is FEQQVLKAKJDHQR-BFDRVRPYSA-N. The full InChI is InChI=1S/C37H29NO2/c1-3-27-10-4-5-11-28-12-6-7-13-31(28)35(27)38(29-20-16-25(2)17-21-29)30-22-18-26(19-23-30)24-34-36(39)32-14-8-9-15-33(32)37(34)40/h3-4,6-24H,5H2,1-2H3/b10-4-,27-3+,28-11-,35-31+.
What are the key properties of 2-[[4-(N-[(4aE,6E,7Z,10Z)-6-ethylidene-9H-benzo[8]annulen-5-yl]-4-methylanilino)phenyl]methylidene]indene-1,3-dione?
2-[[4-(N-[(4aE,6E,7Z,10Z)-6-ethylidene-9H-benzo[8]annulen-5-yl]-4-methylanilino)phenyl]methylidene]indene-1,3-dione has a molecular weight of 519.64 g/mol, XLogP of 7.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(N-[(4aE,6E,7Z,10Z)-6-ethylidene-9H-benzo[8]annulen-5-yl]-4-methylanilino)phenyl]methylidene]indene-1,3-dione is sourced from PubChem (CID 144559187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).