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

C45H31NO3 — CID 121355550

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

2-[[12,12-dimethyl-7-(4-phenoxyphenyl)benzo[a]acridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (PubChem CID 121355550) has the molecular formula C45H31NO3 and a molecular weight of 633.75 g/mol. Its IUPAC name is 2-[[12,12-dimethyl-7-(4-phenoxyphenyl)benzo[a]acridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.

Molecular Properties

• Compound Name: 2-[[12,12-dimethyl-7-(4-phenoxyphenyl)benzo[a]acridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
• PubChem CID: 121355550
• Molecular Formula: C45H31NO3
• Molecular Weight: 633.75 g/mol
• Exact Mass: 633.23
• IUPAC Name: 2-[[12,12-dimethyl-7-(4-phenoxyphenyl)benzo[a]acridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
• SMILES: CC1(C)c2ccccc2N(c2ccc(Oc3ccccc3)cc2)c2ccc3cc(C=C4C(=O)c5cc6ccccc6cc5C4=O)ccc3c21
• InChI: InChI=1S/C45H31NO3/c1-45(2)39-14-8-9-15-40(39)46(32-18-20-34(21-19-32)49-33-12-4-3-5-13-33)41-23-17-31-24-28(16-22-35(31)42(41)45)25-38-43(47)36-26-29-10-6-7-11-30(29)27-37(36)44(38)48/h3-27H,1-2H3
• InChIKey: JEAWYPRMBYCJJV-UHFFFAOYSA-N
• XLogP: 11.36
• TPSA: 46.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.75
LogP ≤ 5	11.36
H-Bond Donors ≤ 5	0
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'}

Frequently Asked Questions

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

The IUPAC name of 2-[[12,12-dimethyl-7-(4-phenoxyphenyl)benzo[a]acridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (CID 121355550) is 2-[[12,12-dimethyl-7-(4-phenoxyphenyl)benzo[a]acridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.

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

The canonical SMILES for 2-[[12,12-dimethyl-7-(4-phenoxyphenyl)benzo[a]acridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is CC1(C)c2ccccc2N(c2ccc(Oc3ccccc3)cc2)c2ccc3cc(C=C4C(=O)c5cc6ccccc6cc5C4=O)ccc3c21.

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

The InChIKey is JEAWYPRMBYCJJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H31NO3/c1-45(2)39-14-8-9-15-40(39)46(32-18-20-34(21-19-32)49-33-12-4-3-5-13-33)41-23-17-31-24-28(16-22-35(31)42(41)45)25-38-43(47)36-26-29-10-6-7-11-30(29)27-37(36)44(38)48/h3-27H,1-2H3.

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

2-[[12,12-dimethyl-7-(4-phenoxyphenyl)benzo[a]acridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione has a molecular weight of 633.75 g/mol, XLogP of 11.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[12,12-dimethyl-7-(4-phenoxyphenyl)benzo[a]acridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is sourced from PubChem (CID 121355550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).