2-[(12,12-dimethyl-10-methylsulfanyl-7-phenylbenzo[a]acridin-3-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione

C40H29NO2S — CID 121355530

IUPAC2-[(12,12-dimethyl-10-methylsulfanyl-7-phenylbenzo[a]acridin-3-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione
SMILESCSc1ccc2c(c1)C(C)(C)c1c(ccc3cc(C=C4C(=O)c5cc6ccccc6cc5C4=O)ccc13)N2c1ccccc1
InChIInChI=1S/C40H29NO2S/c1-40(2)34-23-29(44-3)15-18-35(34)41(28-11-5-4-6-12-28)36-17-14-27-19-24(13-16-30(27)37(36)40)20-33-38(42)31-21-25-9-7-8-10-26(25)22-32(31)39(33)43/h4-23H,1-3H3
InChIKeyGDJZEXRZZXOIGI-UHFFFAOYSA-N
MW587.74 g/mol
LogP10.29
Rot. Bonds3

About 2-[(12,12-dimethyl-10-methylsulfanyl-7-phenylbenzo[a]acridin-3-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione

2-[(12,12-dimethyl-10-methylsulfanyl-7-phenylbenzo[a]acridin-3-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione (PubChem CID 121355530) has the molecular formula C40H29NO2S and a molecular weight of 587.74 g/mol. Its IUPAC name is 2-[(12,12-dimethyl-10-methylsulfanyl-7-phenylbenzo[a]acridin-3-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione.

Molecular Properties

Compound Name2-[(12,12-dimethyl-10-methylsulfanyl-7-phenylbenzo[a]acridin-3-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione
PubChem CID121355530
Molecular FormulaC40H29NO2S
Molecular Weight587.74 g/mol
Exact Mass587.19
IUPAC Name2-[(12,12-dimethyl-10-methylsulfanyl-7-phenylbenzo[a]acridin-3-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione
SMILESCSc1ccc2c(c1)C(C)(C)c1c(ccc3cc(C=C4C(=O)c5cc6ccccc6cc5C4=O)ccc13)N2c1ccccc1
InChIInChI=1S/C40H29NO2S/c1-40(2)34-23-29(44-3)15-18-35(34)41(28-11-5-4-6-12-28)36-17-14-27-19-24(13-16-30(27)37(36)40)20-33-38(42)31-21-25-9-7-8-10-26(25)22-32(31)39(33)43/h4-23H,1-3H3
InChIKeyGDJZEXRZZXOIGI-UHFFFAOYSA-N
XLogP10.29
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.74
LogP ≤ 510.29
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-[[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-[[12,12-dimethyl-7-(3-methylphenyl)benzo[a]acridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 121355532
2-[(2,2-dimethyl-13-phenyl-23-thia-13-azahexacyclo[12.11.0.03,12.04,9.016,24.017,22]pentacosa-1(14),3(12),4(9),5,7,10,15,17,19,21,24-undecaen-7-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 118651420
2-[[7-(3,5-dimethoxyphenyl)-12,12-dimethylbenzo[a]acridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 121359872
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-[4-(sulfanylmethyl)phenyl]benzo[a]acridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 134590473
2-[(9,9-dimethyl-10-phenylacridin-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 154970614
2-[[13-(9,9-dimethylfluoren-2-yl)-2,2-dimethyl-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,7,10,14,16,18,20-decaen-7-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[2,2-dimethyl-13-(4-phenylphenyl)-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,7,10,14,16,18,20-decaen-7-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[13-(4-fluorophenyl)-2,2-dimethyl-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,7,10,14,16,18,20-decaen-7-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 160703813
(2Z)-2-[[10-(2-fluoropropan-2-yl)-12,12-dimethyl-7-phenylbenzo[a]acridin-3-yl]methylidene]-1-iminocyclopenta[b]naphthalen-3-one
CID 163639473
2-[[7-[3-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-1-methylindol-5-yl]-12,12-dimethylbenzo[a]acridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 170019114
2-[[10-(4-tert-butylphenyl)-9,9-dimethylacridin-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[(9,9-dimethyl-10-naphthalen-1-ylacridin-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[(12,12-dimethyl-7-phenanthren-9-ylbenzo[a]acridin-3-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[12,12-dimethyl-7-(4-phenylphenyl)benzo[a]acridin-10-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 162149042

Frequently Asked Questions

What is the IUPAC name of 2-[(12,12-dimethyl-10-methylsulfanyl-7-phenylbenzo[a]acridin-3-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione?
The IUPAC name of 2-[(12,12-dimethyl-10-methylsulfanyl-7-phenylbenzo[a]acridin-3-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione (CID 121355530) is 2-[(12,12-dimethyl-10-methylsulfanyl-7-phenylbenzo[a]acridin-3-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione.
What is the SMILES notation for 2-[(12,12-dimethyl-10-methylsulfanyl-7-phenylbenzo[a]acridin-3-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione?
The canonical SMILES for 2-[(12,12-dimethyl-10-methylsulfanyl-7-phenylbenzo[a]acridin-3-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione is CSc1ccc2c(c1)C(C)(C)c1c(ccc3cc(C=C4C(=O)c5cc6ccccc6cc5C4=O)ccc13)N2c1ccccc1.
What is the InChIKey of 2-[(12,12-dimethyl-10-methylsulfanyl-7-phenylbenzo[a]acridin-3-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione?
The InChIKey is GDJZEXRZZXOIGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H29NO2S/c1-40(2)34-23-29(44-3)15-18-35(34)41(28-11-5-4-6-12-28)36-17-14-27-19-24(13-16-30(27)37(36)40)20-33-38(42)31-21-25-9-7-8-10-26(25)22-32(31)39(33)43/h4-23H,1-3H3.
What are the key properties of 2-[(12,12-dimethyl-10-methylsulfanyl-7-phenylbenzo[a]acridin-3-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione?
2-[(12,12-dimethyl-10-methylsulfanyl-7-phenylbenzo[a]acridin-3-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione has a molecular weight of 587.74 g/mol, XLogP of 10.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(12,12-dimethyl-10-methylsulfanyl-7-phenylbenzo[a]acridin-3-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione is sourced from PubChem (CID 121355530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).