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

C40H29NO2S — CID 134590473

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

2-[[12,12-dimethyl-7-[4-(sulfanylmethyl)phenyl]benzo[a]acridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (PubChem CID 134590473) has the molecular formula C40H29NO2S and a molecular weight of 587.74 g/mol. Its IUPAC name is 2-[[12,12-dimethyl-7-[4-(sulfanylmethyl)phenyl]benzo[a]acridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.

Molecular Properties

• Compound Name: 2-[[12,12-dimethyl-7-[4-(sulfanylmethyl)phenyl]benzo[a]acridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
• PubChem CID: 134590473
• Molecular Formula: C40H29NO2S
• Molecular Weight: 587.74 g/mol
• Exact Mass: 587.19
• IUPAC Name: 2-[[12,12-dimethyl-7-[4-(sulfanylmethyl)phenyl]benzo[a]acridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
• SMILES: CC1(C)c2ccccc2N(c2ccc(CS)cc2)c2ccc3cc(C=C4C(=O)c5cc6ccccc6cc5C4=O)ccc3c21
• InChI: InChI=1S/C40H29NO2S/c1-40(2)34-9-5-6-10-35(34)41(29-15-11-24(23-44)12-16-29)36-18-14-28-19-25(13-17-30(28)37(36)40)20-33-38(42)31-21-26-7-3-4-8-27(26)22-32(31)39(33)43/h3-22,44H,23H2,1-2H3
• InChIKey: SJUDFZFQWQLGDV-UHFFFAOYSA-N
• XLogP: 9.99
• TPSA: 37.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.74
LogP ≤ 5	9.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[12,12-dimethyl-7-[4-(sulfanylmethyl)phenyl]benzo[a]acridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?

The IUPAC name of 2-[[12,12-dimethyl-7-[4-(sulfanylmethyl)phenyl]benzo[a]acridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (CID 134590473) is 2-[[12,12-dimethyl-7-[4-(sulfanylmethyl)phenyl]benzo[a]acridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.

What is the SMILES notation for 2-[[12,12-dimethyl-7-[4-(sulfanylmethyl)phenyl]benzo[a]acridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?

The canonical SMILES for 2-[[12,12-dimethyl-7-[4-(sulfanylmethyl)phenyl]benzo[a]acridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is CC1(C)c2ccccc2N(c2ccc(CS)cc2)c2ccc3cc(C=C4C(=O)c5cc6ccccc6cc5C4=O)ccc3c21.

What is the InChIKey of 2-[[12,12-dimethyl-7-[4-(sulfanylmethyl)phenyl]benzo[a]acridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?

The InChIKey is SJUDFZFQWQLGDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H29NO2S/c1-40(2)34-9-5-6-10-35(34)41(29-15-11-24(23-44)12-16-29)36-18-14-28-19-25(13-17-30(28)37(36)40)20-33-38(42)31-21-26-7-3-4-8-27(26)22-32(31)39(33)43/h3-22,44H,23H2,1-2H3.

What are the key properties of 2-[[12,12-dimethyl-7-[4-(sulfanylmethyl)phenyl]benzo[a]acridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?

2-[[12,12-dimethyl-7-[4-(sulfanylmethyl)phenyl]benzo[a]acridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione has a molecular weight of 587.74 g/mol, XLogP of 9.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[12,12-dimethyl-7-[4-(sulfanylmethyl)phenyl]benzo[a]acridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is sourced from PubChem (CID 134590473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).