5,6-dichloro-2-[[10-ethyl-9,9-dimethyl-7-(2,4,6-trimethylphenyl)acridin-2-yl]methylidene]indene-1,3-dione

C36H31Cl2NO2 — CID 154970647

IUPAC5,6-dichloro-2-[[10-ethyl-9,9-dimethyl-7-(2,4,6-trimethylphenyl)acridin-2-yl]methylidene]indene-1,3-dione
SMILESCCN1c2ccc(C=C3C(=O)c4cc(Cl)c(Cl)cc4C3=O)cc2C(C)(C)c2cc(-c3c(C)cc(C)cc3C)ccc21
InChIInChI=1S/C36H31Cl2NO2/c1-7-39-31-10-8-22(14-26-34(40)24-17-29(37)30(38)18-25(24)35(26)41)15-27(31)36(5,6)28-16-23(9-11-32(28)39)33-20(3)12-19(2)13-21(33)4/h8-18H,7H2,1-6H3
InChIKeyUCHNEZDBYORISC-UHFFFAOYSA-N
MW580.56 g/mol
LogP9.85
Rot. Bonds3

About 5,6-dichloro-2-[[10-ethyl-9,9-dimethyl-7-(2,4,6-trimethylphenyl)acridin-2-yl]methylidene]indene-1,3-dione

5,6-dichloro-2-[[10-ethyl-9,9-dimethyl-7-(2,4,6-trimethylphenyl)acridin-2-yl]methylidene]indene-1,3-dione (PubChem CID 154970647) has the molecular formula C36H31Cl2NO2 and a molecular weight of 580.56 g/mol. Its IUPAC name is 5,6-dichloro-2-[[10-ethyl-9,9-dimethyl-7-(2,4,6-trimethylphenyl)acridin-2-yl]methylidene]indene-1,3-dione.

Molecular Properties

Compound Name5,6-dichloro-2-[[10-ethyl-9,9-dimethyl-7-(2,4,6-trimethylphenyl)acridin-2-yl]methylidene]indene-1,3-dione
PubChem CID154970647
Molecular FormulaC36H31Cl2NO2
Molecular Weight580.56 g/mol
Exact Mass579.17
IUPAC Name5,6-dichloro-2-[[10-ethyl-9,9-dimethyl-7-(2,4,6-trimethylphenyl)acridin-2-yl]methylidene]indene-1,3-dione
SMILESCCN1c2ccc(C=C3C(=O)c4cc(Cl)c(Cl)cc4C3=O)cc2C(C)(C)c2cc(-c3c(C)cc(C)cc3C)ccc21
InChIInChI=1S/C36H31Cl2NO2/c1-7-39-31-10-8-22(14-26-34(40)24-17-29(37)30(38)18-25(24)35(26)41)15-27(31)36(5,6)28-16-23(9-11-32(28)39)33-20(3)12-19(2)13-21(33)4/h8-18H,7H2,1-6H3
InChIKeyUCHNEZDBYORISC-UHFFFAOYSA-N
XLogP9.85
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.56
LogP ≤ 59.85
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'}

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Related Compounds

2-[[7,7-dimethyl-12-(4-methylphenyl)naphtho[1,2-b]quinolin-9-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 121355556
2-[(7-tert-butyl-9,9,10-trimethylacridin-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 154970552
2-[(9,9-dimethyl-10-phenylacridin-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 154970614
2-[[6-[7-[(1,3-dioxoinden-2-ylidene)methyl]-9,9-dimethylfluoren-2-yl]naphthalen-2-yl]methylidene]indene-1,3-dione
CID 170366098
2-[[9,9-di(propan-2-yl)-10-(2,4,6-trimethylphenyl)acridin-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 155430014
2-[(10-cyclohexyl-9,9-dimethylacridin-2-yl)methylidene]cyclopenta[b]anthracene-1,3-dione
CID 154970569
2-[(5,12,12-trimethyl-7,8,9,10-tetrahydrobenzo[b]acridin-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 154970554
5,6-dichloro-2-[[7-(4-ethoxyphenyl)-12,12-dimethylbenzo[a]acridin-3-yl]methylidene]indene-1,3-dione
CID 121355533
9,9-dimethyl-2-(2,4,6-trimethylphenyl)fluorene
CID 176635457
2-[[6-(N-(9,9-dimethylfluoren-2-yl)-2,4,6-trimethylanilino)naphthalen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 58175046
2-[[6-(4-phenyl-N-(2,4,6-trimethylphenyl)anilino)naphthalen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 58175017
2-[[12,12-dimethyl-7-(3-methylphenyl)benzo[a]acridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 121355532

Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-2-[[10-ethyl-9,9-dimethyl-7-(2,4,6-trimethylphenyl)acridin-2-yl]methylidene]indene-1,3-dione?
The IUPAC name of 5,6-dichloro-2-[[10-ethyl-9,9-dimethyl-7-(2,4,6-trimethylphenyl)acridin-2-yl]methylidene]indene-1,3-dione (CID 154970647) is 5,6-dichloro-2-[[10-ethyl-9,9-dimethyl-7-(2,4,6-trimethylphenyl)acridin-2-yl]methylidene]indene-1,3-dione.
What is the SMILES notation for 5,6-dichloro-2-[[10-ethyl-9,9-dimethyl-7-(2,4,6-trimethylphenyl)acridin-2-yl]methylidene]indene-1,3-dione?
The canonical SMILES for 5,6-dichloro-2-[[10-ethyl-9,9-dimethyl-7-(2,4,6-trimethylphenyl)acridin-2-yl]methylidene]indene-1,3-dione is CCN1c2ccc(C=C3C(=O)c4cc(Cl)c(Cl)cc4C3=O)cc2C(C)(C)c2cc(-c3c(C)cc(C)cc3C)ccc21.
What is the InChIKey of 5,6-dichloro-2-[[10-ethyl-9,9-dimethyl-7-(2,4,6-trimethylphenyl)acridin-2-yl]methylidene]indene-1,3-dione?
The InChIKey is UCHNEZDBYORISC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31Cl2NO2/c1-7-39-31-10-8-22(14-26-34(40)24-17-29(37)30(38)18-25(24)35(26)41)15-27(31)36(5,6)28-16-23(9-11-32(28)39)33-20(3)12-19(2)13-21(33)4/h8-18H,7H2,1-6H3.
What are the key properties of 5,6-dichloro-2-[[10-ethyl-9,9-dimethyl-7-(2,4,6-trimethylphenyl)acridin-2-yl]methylidene]indene-1,3-dione?
5,6-dichloro-2-[[10-ethyl-9,9-dimethyl-7-(2,4,6-trimethylphenyl)acridin-2-yl]methylidene]indene-1,3-dione has a molecular weight of 580.56 g/mol, XLogP of 9.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-2-[[10-ethyl-9,9-dimethyl-7-(2,4,6-trimethylphenyl)acridin-2-yl]methylidene]indene-1,3-dione is sourced from PubChem (CID 154970647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).