1-ethyl-2-[2-[3-[2-(1-ethylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-phenylcyclopent-2-en-1-ylidene]ethylidene]benzo[cd]indole tetrafluoroborate

C41H35BF4N2 — CID 57347266

About 1-ethyl-2-[2-[3-[2-(1-ethylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-phenylcyclopent-2-en-1-ylidene]ethylidene]benzo[cd]indole tetrafluoroborate

1-ethyl-2-[2-[3-[2-(1-ethylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-phenylcyclopent-2-en-1-ylidene]ethylidene]benzo[cd]indole tetrafluoroborate (PubChem CID 57347266) has the molecular formula C41H35BF4N2 and a molecular weight of 642.55 g/mol. Its IUPAC name is 1-ethyl-2-[2-[3-[2-(1-ethylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-phenylcyclopent-2-en-1-ylidene]ethylidene]benzo[cd]indole tetrafluoroborate.

Molecular Properties

• Compound Name: 1-ethyl-2-[2-[3-[2-(1-ethylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-phenylcyclopent-2-en-1-ylidene]ethylidene]benzo[cd]indole tetrafluoroborate
• PubChem CID: 57347266
• Molecular Formula: C41H35BF4N2
• Molecular Weight: 642.55 g/mol
• Exact Mass: 642.28
• IUPAC Name: 1-ethyl-2-[2-[3-[2-(1-ethylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-phenylcyclopent-2-en-1-ylidene]ethylidene]benzo[cd]indole tetrafluoroborate
• SMILES: CCn1c(=CC=C2CCC(C=CC3=[N+](CC)c4cccc5cccc3c45)=C2c2ccccc2)c2cccc3cccc1c32.F[B-](F)(F)F
• InChI: InChI=1S/C41H35N2.BF4/c1-3-42-35(33-18-8-14-29-16-10-20-37(42)40(29)33)26-24-31-22-23-32(39(31)28-12-6-5-7-13-28)25-27-36-34-19-9-15-30-17-11-21-38(41(30)34)43(36)4-2;2-1(3,4)5/h5-21,24-27H,3-4,22-23H2,1-2H3;/q+1;-1
• InChIKey: ZVTZTDQIZVNVEY-UHFFFAOYSA-N
• XLogP: 10.66
• TPSA: 7.94 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.55
LogP ≤ 5	10.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-[3-[2-(1-ethylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-phenylcyclopent-2-en-1-ylidene]ethylidene]benzo[cd]indole tetrafluoroborate?

The IUPAC name of 1-ethyl-2-[2-[3-[2-(1-ethylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-phenylcyclopent-2-en-1-ylidene]ethylidene]benzo[cd]indole tetrafluoroborate (CID 57347266) is 1-ethyl-2-[2-[3-[2-(1-ethylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-phenylcyclopent-2-en-1-ylidene]ethylidene]benzo[cd]indole tetrafluoroborate.

What is the SMILES notation for 1-ethyl-2-[2-[3-[2-(1-ethylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-phenylcyclopent-2-en-1-ylidene]ethylidene]benzo[cd]indole tetrafluoroborate?

The canonical SMILES for 1-ethyl-2-[2-[3-[2-(1-ethylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-phenylcyclopent-2-en-1-ylidene]ethylidene]benzo[cd]indole tetrafluoroborate is CCn1c(=CC=C2CCC(C=CC3=[N+](CC)c4cccc5cccc3c45)=C2c2ccccc2)c2cccc3cccc1c32.F[B-](F)(F)F.

What is the InChIKey of 1-ethyl-2-[2-[3-[2-(1-ethylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-phenylcyclopent-2-en-1-ylidene]ethylidene]benzo[cd]indole tetrafluoroborate?

The InChIKey is ZVTZTDQIZVNVEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H35N2.BF4/c1-3-42-35(33-18-8-14-29-16-10-20-37(42)40(29)33)26-24-31-22-23-32(39(31)28-12-6-5-7-13-28)25-27-36-34-19-9-15-30-17-11-21-38(41(30)34)43(36)4-2;2-1(3,4)5/h5-21,24-27H,3-4,22-23H2,1-2H3;/q+1;-1.

What are the key properties of 1-ethyl-2-[2-[3-[2-(1-ethylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-phenylcyclopent-2-en-1-ylidene]ethylidene]benzo[cd]indole tetrafluoroborate?

1-ethyl-2-[2-[3-[2-(1-ethylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-phenylcyclopent-2-en-1-ylidene]ethylidene]benzo[cd]indole tetrafluoroborate has a molecular weight of 642.55 g/mol, XLogP of 10.66, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[2-[3-[2-(1-ethylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-phenylcyclopent-2-en-1-ylidene]ethylidene]benzo[cd]indole tetrafluoroborate is sourced from PubChem (CID 57347266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).