2-[[12,12-dimethyl-7-(2-methylphenyl)-4a,12b-dihydrobenzo[a]acridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione

C40H31NO2 — CID 163541169

IUPAC2-[[12,12-dimethyl-7-(2-methylphenyl)-4a,12b-dihydrobenzo[a]acridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
SMILESCc1ccccc1N1C2=C(C3C=CC(C=C4C(=O)c5cc6ccccc6cc5C4=O)=CC3C=C2)C(C)(C)c2ccccc21
InChIInChI=1S/C40H31NO2/c1-24-10-4-8-14-34(24)41-35-15-9-7-13-33(35)40(2,3)37-29-18-16-25(20-28(29)17-19-36(37)41)21-32-38(42)30-22-26-11-5-6-12-27(26)23-31(30)39(32)43/h4-23,28-29H,1-3H3
InChIKeyFBEWONWICGBGOF-UHFFFAOYSA-N
MW557.69 g/mol
LogP9.14
Rot. Bonds2

About 2-[[12,12-dimethyl-7-(2-methylphenyl)-4a,12b-dihydrobenzo[a]acridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione

2-[[12,12-dimethyl-7-(2-methylphenyl)-4a,12b-dihydrobenzo[a]acridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (PubChem CID 163541169) has the molecular formula C40H31NO2 and a molecular weight of 557.69 g/mol. Its IUPAC name is 2-[[12,12-dimethyl-7-(2-methylphenyl)-4a,12b-dihydrobenzo[a]acridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.

Molecular Properties

Compound Name2-[[12,12-dimethyl-7-(2-methylphenyl)-4a,12b-dihydrobenzo[a]acridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
PubChem CID163541169
Molecular FormulaC40H31NO2
Molecular Weight557.69 g/mol
Exact Mass557.24
IUPAC Name2-[[12,12-dimethyl-7-(2-methylphenyl)-4a,12b-dihydrobenzo[a]acridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
SMILESCc1ccccc1N1C2=C(C3C=CC(C=C4C(=O)c5cc6ccccc6cc5C4=O)=CC3C=C2)C(C)(C)c2ccccc21
InChIInChI=1S/C40H31NO2/c1-24-10-4-8-14-34(24)41-35-15-9-7-13-33(35)40(2,3)37-29-18-16-25(20-28(29)17-19-36(37)41)21-32-38(42)30-22-26-11-5-6-12-27(26)23-31(30)39(32)43/h4-23,28-29H,1-3H3
InChIKeyFBEWONWICGBGOF-UHFFFAOYSA-N
XLogP9.14
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.69
LogP ≤ 59.14
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-[(9,9-dimethyl-10-phenylacridin-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 154970614
2-[[12,12-dimethyl-7-(3,4,5-trimethylphenyl)benzo[a]acridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 121355534
2-[[12,12-dimethyl-7-(3-methylphenyl)benzo[a]acridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 121355532
2-[[7-(3,5-dimethoxyphenyl)-12,12-dimethylbenzo[a]acridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 121359872
2-[[4-(9,9-dimethylacridin-10-yl)-2,5-dimethylphenyl]methylidene]-5,6-difluoroindene-1,3-dione
CID 171405654
2-[(10-cyclohexyl-9,9-dimethylacridin-2-yl)methylidene]cyclopenta[b]anthracene-1,3-dione
CID 154970569
2-[[12,12-dimethyl-7-(4-phenoxyphenyl)benzo[a]acridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 121355550
2-[[7-(4-tert-butylphenyl)-12,12-dimethylbenzo[a]acridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 51348973
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-[[12,12-dimethyl-7-[4-(sulfanylmethyl)phenyl]benzo[a]acridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 134590473
2-[[7,7-dimethyl-12-(4-methylphenyl)naphtho[1,2-b]quinolin-9-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 121355556
2-[(8,8,14,14,22,22-hexamethyl-11-trimethylsilyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaen-5-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 140875930

Frequently Asked Questions

What is the IUPAC name of 2-[[12,12-dimethyl-7-(2-methylphenyl)-4a,12b-dihydrobenzo[a]acridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
The IUPAC name of 2-[[12,12-dimethyl-7-(2-methylphenyl)-4a,12b-dihydrobenzo[a]acridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (CID 163541169) is 2-[[12,12-dimethyl-7-(2-methylphenyl)-4a,12b-dihydrobenzo[a]acridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.
What is the SMILES notation for 2-[[12,12-dimethyl-7-(2-methylphenyl)-4a,12b-dihydrobenzo[a]acridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
The canonical SMILES for 2-[[12,12-dimethyl-7-(2-methylphenyl)-4a,12b-dihydrobenzo[a]acridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is Cc1ccccc1N1C2=C(C3C=CC(C=C4C(=O)c5cc6ccccc6cc5C4=O)=CC3C=C2)C(C)(C)c2ccccc21.
What is the InChIKey of 2-[[12,12-dimethyl-7-(2-methylphenyl)-4a,12b-dihydrobenzo[a]acridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
The InChIKey is FBEWONWICGBGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H31NO2/c1-24-10-4-8-14-34(24)41-35-15-9-7-13-33(35)40(2,3)37-29-18-16-25(20-28(29)17-19-36(37)41)21-32-38(42)30-22-26-11-5-6-12-27(26)23-31(30)39(32)43/h4-23,28-29H,1-3H3.
What are the key properties of 2-[[12,12-dimethyl-7-(2-methylphenyl)-4a,12b-dihydrobenzo[a]acridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
2-[[12,12-dimethyl-7-(2-methylphenyl)-4a,12b-dihydrobenzo[a]acridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione has a molecular weight of 557.69 g/mol, XLogP of 9.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[12,12-dimethyl-7-(2-methylphenyl)-4a,12b-dihydrobenzo[a]acridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is sourced from PubChem (CID 163541169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).