(Z)-3-[6-(N-(9,9-dimethylfluoren-2-yl)anilino)pyren-1-yl]-4-methoxypent-3-en-2-one

C43H35NO2 — CID 134598415

About (Z)-3-[6-(N-(9,9-dimethylfluoren-2-yl)anilino)pyren-1-yl]-4-methoxypent-3-en-2-one

(Z)-3-[6-(N-(9,9-dimethylfluoren-2-yl)anilino)pyren-1-yl]-4-methoxypent-3-en-2-one (PubChem CID 134598415) has the molecular formula C43H35NO2 and a molecular weight of 597.76 g/mol. Its IUPAC name is (Z)-3-[6-(N-(9,9-dimethylfluoren-2-yl)anilino)pyren-1-yl]-4-methoxypent-3-en-2-one.

Molecular Properties

• Compound Name: (Z)-3-[6-(N-(9,9-dimethylfluoren-2-yl)anilino)pyren-1-yl]-4-methoxypent-3-en-2-one
• PubChem CID: 134598415
• Molecular Formula: C43H35NO2
• Molecular Weight: 597.76 g/mol
• Exact Mass: 597.27
• IUPAC Name: (Z)-3-[6-(N-(9,9-dimethylfluoren-2-yl)anilino)pyren-1-yl]-4-methoxypent-3-en-2-one
• SMILES: CO/C(C)=C(\C(C)=O)c1ccc2ccc3c(N(c4ccccc4)c4ccc5c(c4)C(C)(C)c4ccccc4-5)ccc4ccc1c2c43
• InChI: InChI=1S/C43H35NO2/c1-26(45)40(27(2)46-5)34-20-15-28-17-22-36-39(24-18-29-16-21-35(34)41(28)42(29)36)44(30-11-7-6-8-12-30)31-19-23-33-32-13-9-10-14-37(32)43(3,4)38(33)25-31/h6-25H,1-5H3/b40-27+
• InChIKey: BLZAUQNHFIQFFV-WOQJSSNBSA-N
• XLogP: 11.33
• TPSA: 29.54 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.76
LogP ≤ 5	11.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[6-(N-(9,9-dimethylfluoren-2-yl)anilino)pyren-1-yl]-4-methoxypent-3-en-2-one?

The IUPAC name of (Z)-3-[6-(N-(9,9-dimethylfluoren-2-yl)anilino)pyren-1-yl]-4-methoxypent-3-en-2-one (CID 134598415) is (Z)-3-[6-(N-(9,9-dimethylfluoren-2-yl)anilino)pyren-1-yl]-4-methoxypent-3-en-2-one.

What is the SMILES notation for (Z)-3-[6-(N-(9,9-dimethylfluoren-2-yl)anilino)pyren-1-yl]-4-methoxypent-3-en-2-one?

The canonical SMILES for (Z)-3-[6-(N-(9,9-dimethylfluoren-2-yl)anilino)pyren-1-yl]-4-methoxypent-3-en-2-one is CO/C(C)=C(\C(C)=O)c1ccc2ccc3c(N(c4ccccc4)c4ccc5c(c4)C(C)(C)c4ccccc4-5)ccc4ccc1c2c43.

What is the InChIKey of (Z)-3-[6-(N-(9,9-dimethylfluoren-2-yl)anilino)pyren-1-yl]-4-methoxypent-3-en-2-one?

The InChIKey is BLZAUQNHFIQFFV-WOQJSSNBSA-N. The full InChI is InChI=1S/C43H35NO2/c1-26(45)40(27(2)46-5)34-20-15-28-17-22-36-39(24-18-29-16-21-35(34)41(28)42(29)36)44(30-11-7-6-8-12-30)31-19-23-33-32-13-9-10-14-37(32)43(3,4)38(33)25-31/h6-25H,1-5H3/b40-27+.

What are the key properties of (Z)-3-[6-(N-(9,9-dimethylfluoren-2-yl)anilino)pyren-1-yl]-4-methoxypent-3-en-2-one?

(Z)-3-[6-(N-(9,9-dimethylfluoren-2-yl)anilino)pyren-1-yl]-4-methoxypent-3-en-2-one has a molecular weight of 597.76 g/mol, XLogP of 11.33, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[6-(N-(9,9-dimethylfluoren-2-yl)anilino)pyren-1-yl]-4-methoxypent-3-en-2-one is sourced from PubChem (CID 134598415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).