1-[2-[3-[5-butoxy-8-(butylamino)naphthalen-1-yl]buta-1,3-dienyl]-5-[2-(6-butoxy-1-butylbenzo[cd]indol-2-ylidene)ethylidene]cyclopenten-1-yl]-2,2,2-trifluoroethanone

C50H57F3N2O3 — CID 163754598

About 1-[2-[3-[5-butoxy-8-(butylamino)naphthalen-1-yl]buta-1,3-dienyl]-5-[2-(6-butoxy-1-butylbenzo[cd]indol-2-ylidene)ethylidene]cyclopenten-1-yl]-2,2,2-trifluoroethanone

1-[2-[3-[5-butoxy-8-(butylamino)naphthalen-1-yl]buta-1,3-dienyl]-5-[2-(6-butoxy-1-butylbenzo[cd]indol-2-ylidene)ethylidene]cyclopenten-1-yl]-2,2,2-trifluoroethanone (PubChem CID 163754598) has the molecular formula C50H57F3N2O3 and a molecular weight of 791.01 g/mol. Its IUPAC name is 1-[2-[3-[5-butoxy-8-(butylamino)naphthalen-1-yl]buta-1,3-dienyl]-5-[2-(6-butoxy-1-butylbenzo[cd]indol-2-ylidene)ethylidene]cyclopenten-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

• Compound Name: 1-[2-[3-[5-butoxy-8-(butylamino)naphthalen-1-yl]buta-1,3-dienyl]-5-[2-(6-butoxy-1-butylbenzo[cd]indol-2-ylidene)ethylidene]cyclopenten-1-yl]-2,2,2-trifluoroethanone
• PubChem CID: 163754598
• Molecular Formula: C50H57F3N2O3
• Molecular Weight: 791.01 g/mol
• Exact Mass: 790.43
• IUPAC Name: 1-[2-[3-[5-butoxy-8-(butylamino)naphthalen-1-yl]buta-1,3-dienyl]-5-[2-(6-butoxy-1-butylbenzo[cd]indol-2-ylidene)ethylidene]cyclopenten-1-yl]-2,2,2-trifluoroethanone
• SMILES: C=C(C=CC1=C(C(=O)C(F)(F)F)C(=CC=c2c3cccc4c(OCCCC)ccc(c43)n2CCCC)CC1)c1cccc2c(OCCCC)ccc(NCCCC)c12
• InChI: InChI=1S/C50H57F3N2O3/c1-6-10-30-54-41-25-28-44(57-32-12-8-3)39-18-14-16-37(47(39)41)34(5)20-21-35-22-23-36(46(35)49(56)50(51,52)53)24-26-42-38-17-15-19-40-45(58-33-13-9-4)29-27-43(48(38)40)55(42)31-11-7-2/h14-21,24-29,54H,5-13,22-23,30-33H2,1-4H3
• InChIKey: LSYIOUNDCMEHCZ-UHFFFAOYSA-N
• XLogP: 13.23
• TPSA: 52.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 20
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.01
LogP ≤ 5	13.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[5-butoxy-8-(butylamino)naphthalen-1-yl]buta-1,3-dienyl]-5-[2-(6-butoxy-1-butylbenzo[cd]indol-2-ylidene)ethylidene]cyclopenten-1-yl]-2,2,2-trifluoroethanone?

The IUPAC name of 1-[2-[3-[5-butoxy-8-(butylamino)naphthalen-1-yl]buta-1,3-dienyl]-5-[2-(6-butoxy-1-butylbenzo[cd]indol-2-ylidene)ethylidene]cyclopenten-1-yl]-2,2,2-trifluoroethanone (CID 163754598) is 1-[2-[3-[5-butoxy-8-(butylamino)naphthalen-1-yl]buta-1,3-dienyl]-5-[2-(6-butoxy-1-butylbenzo[cd]indol-2-ylidene)ethylidene]cyclopenten-1-yl]-2,2,2-trifluoroethanone.

What is the SMILES notation for 1-[2-[3-[5-butoxy-8-(butylamino)naphthalen-1-yl]buta-1,3-dienyl]-5-[2-(6-butoxy-1-butylbenzo[cd]indol-2-ylidene)ethylidene]cyclopenten-1-yl]-2,2,2-trifluoroethanone?

The canonical SMILES for 1-[2-[3-[5-butoxy-8-(butylamino)naphthalen-1-yl]buta-1,3-dienyl]-5-[2-(6-butoxy-1-butylbenzo[cd]indol-2-ylidene)ethylidene]cyclopenten-1-yl]-2,2,2-trifluoroethanone is C=C(C=CC1=C(C(=O)C(F)(F)F)C(=CC=c2c3cccc4c(OCCCC)ccc(c43)n2CCCC)CC1)c1cccc2c(OCCCC)ccc(NCCCC)c12.

What is the InChIKey of 1-[2-[3-[5-butoxy-8-(butylamino)naphthalen-1-yl]buta-1,3-dienyl]-5-[2-(6-butoxy-1-butylbenzo[cd]indol-2-ylidene)ethylidene]cyclopenten-1-yl]-2,2,2-trifluoroethanone?

The InChIKey is LSYIOUNDCMEHCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H57F3N2O3/c1-6-10-30-54-41-25-28-44(57-32-12-8-3)39-18-14-16-37(47(39)41)34(5)20-21-35-22-23-36(46(35)49(56)50(51,52)53)24-26-42-38-17-15-19-40-45(58-33-13-9-4)29-27-43(48(38)40)55(42)31-11-7-2/h14-21,24-29,54H,5-13,22-23,30-33H2,1-4H3.

What are the key properties of 1-[2-[3-[5-butoxy-8-(butylamino)naphthalen-1-yl]buta-1,3-dienyl]-5-[2-(6-butoxy-1-butylbenzo[cd]indol-2-ylidene)ethylidene]cyclopenten-1-yl]-2,2,2-trifluoroethanone?

1-[2-[3-[5-butoxy-8-(butylamino)naphthalen-1-yl]buta-1,3-dienyl]-5-[2-(6-butoxy-1-butylbenzo[cd]indol-2-ylidene)ethylidene]cyclopenten-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 791.01 g/mol, XLogP of 13.23, 20 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-[5-butoxy-8-(butylamino)naphthalen-1-yl]buta-1,3-dienyl]-5-[2-(6-butoxy-1-butylbenzo[cd]indol-2-ylidene)ethylidene]cyclopenten-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 163754598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).