2-[[6-(N-(9,9-dimethylfluoren-2-yl)-2,4,6-trimethylanilino)naphthalen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione

C48H37NO2 — CID 58175046

About 2-[[6-(N-(9,9-dimethylfluoren-2-yl)-2,4,6-trimethylanilino)naphthalen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione

2-[[6-(N-(9,9-dimethylfluoren-2-yl)-2,4,6-trimethylanilino)naphthalen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (PubChem CID 58175046) has the molecular formula C48H37NO2 and a molecular weight of 659.83 g/mol. Its IUPAC name is 2-[[6-(N-(9,9-dimethylfluoren-2-yl)-2,4,6-trimethylanilino)naphthalen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.

Molecular Properties

• Compound Name: 2-[[6-(N-(9,9-dimethylfluoren-2-yl)-2,4,6-trimethylanilino)naphthalen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
• PubChem CID: 58175046
• Molecular Formula: C48H37NO2
• Molecular Weight: 659.83 g/mol
• Exact Mass: 659.28
• IUPAC Name: 2-[[6-(N-(9,9-dimethylfluoren-2-yl)-2,4,6-trimethylanilino)naphthalen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
• SMILES: Cc1cc(C)c(N(c2ccc3c(c2)C(C)(C)c2ccccc2-3)c2ccc3cc(C=C4C(=O)c5cc6ccccc6cc5C4=O)ccc3c2)c(C)c1
• InChI: InChI=1S/C48H37NO2/c1-28-20-29(2)45(30(3)21-28)49(37-18-19-39-38-12-8-9-13-43(38)48(4,5)44(39)27-37)36-17-16-34-22-31(14-15-35(34)24-36)23-42-46(50)40-25-32-10-6-7-11-33(32)26-41(40)47(42)51/h6-27H,1-5H3
• InChIKey: OYPJTTMDZMLBBA-UHFFFAOYSA-N
• XLogP: 12.16
• TPSA: 37.38 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.83
LogP ≤ 5	12.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-[[6-(N-(9,9-dimethylfluoren-2-yl)-2,4,6-trimethylanilino)naphthalen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?

The IUPAC name of 2-[[6-(N-(9,9-dimethylfluoren-2-yl)-2,4,6-trimethylanilino)naphthalen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (CID 58175046) is 2-[[6-(N-(9,9-dimethylfluoren-2-yl)-2,4,6-trimethylanilino)naphthalen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.

What is the SMILES notation for 2-[[6-(N-(9,9-dimethylfluoren-2-yl)-2,4,6-trimethylanilino)naphthalen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?

The canonical SMILES for 2-[[6-(N-(9,9-dimethylfluoren-2-yl)-2,4,6-trimethylanilino)naphthalen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is Cc1cc(C)c(N(c2ccc3c(c2)C(C)(C)c2ccccc2-3)c2ccc3cc(C=C4C(=O)c5cc6ccccc6cc5C4=O)ccc3c2)c(C)c1.

What is the InChIKey of 2-[[6-(N-(9,9-dimethylfluoren-2-yl)-2,4,6-trimethylanilino)naphthalen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?

The InChIKey is OYPJTTMDZMLBBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H37NO2/c1-28-20-29(2)45(30(3)21-28)49(37-18-19-39-38-12-8-9-13-43(38)48(4,5)44(39)27-37)36-17-16-34-22-31(14-15-35(34)24-36)23-42-46(50)40-25-32-10-6-7-11-33(32)26-41(40)47(42)51/h6-27H,1-5H3.

What are the key properties of 2-[[6-(N-(9,9-dimethylfluoren-2-yl)-2,4,6-trimethylanilino)naphthalen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?

2-[[6-(N-(9,9-dimethylfluoren-2-yl)-2,4,6-trimethylanilino)naphthalen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione has a molecular weight of 659.83 g/mol, XLogP of 12.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-(N-(9,9-dimethylfluoren-2-yl)-2,4,6-trimethylanilino)naphthalen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is sourced from PubChem (CID 58175046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).