[10-[2-carboxy-5-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-3,4,6-trifluorophenyl]-5,5-dimethyl-7-(N-methylanilino)benzo[b][1]benzosilin-3-ylidene]-[(3E)-hexa-1,3,5-trien-3-yl]-methylazanium

C47H52ClF3N3O5Si+ — CID 177102727

About [10-[2-carboxy-5-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-3,4,6-trifluorophenyl]-5,5-dimethyl-7-(N-methylanilino)benzo[b][1]benzosilin-3-ylidene]-[(3E)-hexa-1,3,5-trien-3-yl]-methylazanium

[10-[2-carboxy-5-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-3,4,6-trifluorophenyl]-5,5-dimethyl-7-(N-methylanilino)benzo[b][1]benzosilin-3-ylidene]-[(3E)-hexa-1,3,5-trien-3-yl]-methylazanium (PubChem CID 177102727) has the molecular formula C47H52ClF3N3O5Si+ and a molecular weight of 859.48 g/mol. Its IUPAC name is [10-[2-carboxy-5-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-3,4,6-trifluorophenyl]-5,5-dimethyl-7-(N-methylanilino)benzo[b][1]benzosilin-3-ylidene]-[(3E)-hexa-1,3,5-trien-3-yl]-methylazanium.

Molecular Properties

• Compound Name: [10-[2-carboxy-5-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-3,4,6-trifluorophenyl]-5,5-dimethyl-7-(N-methylanilino)benzo[b][1]benzosilin-3-ylidene]-[(3E)-hexa-1,3,5-trien-3-yl]-methylazanium
• PubChem CID: 177102727
• Molecular Formula: C47H52ClF3N3O5Si+
• Molecular Weight: 859.48 g/mol
• Exact Mass: 858.33
• IUPAC Name: [10-[2-carboxy-5-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-3,4,6-trifluorophenyl]-5,5-dimethyl-7-(N-methylanilino)benzo[b][1]benzosilin-3-ylidene]-[(3E)-hexa-1,3,5-trien-3-yl]-methylazanium
• SMILES: C=C/C=C(C=C)/[N+](C)=C1\C=CC2=C(c3c(F)c(C(=O)NCCOCCOCCCCCCCl)c(F)c(F)c3C(=O)O)c3ccc(N(C)c4ccccc4)cc3[Si](C)(C)C2=C1
• InChI: InChI=1S/C47H51ClF3N3O5Si/c1-7-16-31(8-2)53(3)33-19-21-35-37(29-33)60(5,6)38-30-34(54(4)32-17-12-11-13-18-32)20-22-36(38)39(35)40-41(47(56)57)44(50)45(51)42(43(40)49)46(55)52-24-26-59-28-27-58-25-15-10-9-14-23-48/h7-8,11-13,16-22,29-30H,1-2,9-10,14-15,23-28H2,3-6H3,(H-,52,55,56,57)/p+1/b31-16+
• InChIKey: AKPDREYFXZDJFM-WCMJOSRZSA-O
• XLogP: 9.24
• TPSA: 91.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 20
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.48
LogP ≤ 5	9.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [10-[2-carboxy-5-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-3,4,6-trifluorophenyl]-5,5-dimethyl-7-(N-methylanilino)benzo[b][1]benzosilin-3-ylidene]-[(3E)-hexa-1,3,5-trien-3-yl]-methylazanium?

The IUPAC name of [10-[2-carboxy-5-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-3,4,6-trifluorophenyl]-5,5-dimethyl-7-(N-methylanilino)benzo[b][1]benzosilin-3-ylidene]-[(3E)-hexa-1,3,5-trien-3-yl]-methylazanium (CID 177102727) is [10-[2-carboxy-5-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-3,4,6-trifluorophenyl]-5,5-dimethyl-7-(N-methylanilino)benzo[b][1]benzosilin-3-ylidene]-[(3E)-hexa-1,3,5-trien-3-yl]-methylazanium.

What is the SMILES notation for [10-[2-carboxy-5-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-3,4,6-trifluorophenyl]-5,5-dimethyl-7-(N-methylanilino)benzo[b][1]benzosilin-3-ylidene]-[(3E)-hexa-1,3,5-trien-3-yl]-methylazanium?

The canonical SMILES for [10-[2-carboxy-5-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-3,4,6-trifluorophenyl]-5,5-dimethyl-7-(N-methylanilino)benzo[b][1]benzosilin-3-ylidene]-[(3E)-hexa-1,3,5-trien-3-yl]-methylazanium is C=C/C=C(C=C)/[N+](C)=C1\C=CC2=C(c3c(F)c(C(=O)NCCOCCOCCCCCCCl)c(F)c(F)c3C(=O)O)c3ccc(N(C)c4ccccc4)cc3[Si](C)(C)C2=C1.

What is the InChIKey of [10-[2-carboxy-5-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-3,4,6-trifluorophenyl]-5,5-dimethyl-7-(N-methylanilino)benzo[b][1]benzosilin-3-ylidene]-[(3E)-hexa-1,3,5-trien-3-yl]-methylazanium?

The InChIKey is AKPDREYFXZDJFM-WCMJOSRZSA-O. The full InChI is InChI=1S/C47H51ClF3N3O5Si/c1-7-16-31(8-2)53(3)33-19-21-35-37(29-33)60(5,6)38-30-34(54(4)32-17-12-11-13-18-32)20-22-36(38)39(35)40-41(47(56)57)44(50)45(51)42(43(40)49)46(55)52-24-26-59-28-27-58-25-15-10-9-14-23-48/h7-8,11-13,16-22,29-30H,1-2,9-10,14-15,23-28H2,3-6H3,(H-,52,55,56,57)/p+1/b31-16+.

What are the key properties of [10-[2-carboxy-5-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-3,4,6-trifluorophenyl]-5,5-dimethyl-7-(N-methylanilino)benzo[b][1]benzosilin-3-ylidene]-[(3E)-hexa-1,3,5-trien-3-yl]-methylazanium?

[10-[2-carboxy-5-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-3,4,6-trifluorophenyl]-5,5-dimethyl-7-(N-methylanilino)benzo[b][1]benzosilin-3-ylidene]-[(3E)-hexa-1,3,5-trien-3-yl]-methylazanium has a molecular weight of 859.48 g/mol, XLogP of 9.24, 20 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [10-[2-carboxy-5-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-3,4,6-trifluorophenyl]-5,5-dimethyl-7-(N-methylanilino)benzo[b][1]benzosilin-3-ylidene]-[(3E)-hexa-1,3,5-trien-3-yl]-methylazanium is sourced from PubChem (CID 177102727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).