N-[2-[2-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)ethenyl]-5-[2-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline

C47H40N3S2+ — CID 100953355

About N-[2-[2-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)ethenyl]-5-[2-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline

N-[2-[2-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)ethenyl]-5-[2-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline (PubChem CID 100953355) has the molecular formula C47H40N3S2+ and a molecular weight of 710.99 g/mol. Its IUPAC name is N-[2-[2-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)ethenyl]-5-[2-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline.

Molecular Properties

• Compound Name: N-[2-[2-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)ethenyl]-5-[2-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline
• PubChem CID: 100953355
• Molecular Formula: C47H40N3S2+
• Molecular Weight: 710.99 g/mol
• Exact Mass: 710.27
• IUPAC Name: N-[2-[2-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)ethenyl]-5-[2-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline
• SMILES: CCN1C(=CC=C2CCC(C=Cc3sc4ccc5ccccc5c4[n+]3CC)=C2N(c2ccccc2)c2ccccc2)Sc2ccc3ccccc3c21
• InChI: InChI=1S/C47H40N3S2/c1-3-48-43(51-41-29-25-33-15-11-13-21-39(33)46(41)48)31-27-35-23-24-36(45(35)50(37-17-7-5-8-18-37)38-19-9-6-10-20-38)28-32-44-49(4-2)47-40-22-14-12-16-34(40)26-30-42(47)52-44/h5-22,25-32H,3-4,23-24H2,1-2H3/q+1
• InChIKey: RBMOSYHTNPROEC-UHFFFAOYSA-N
• XLogP: 12.81
• TPSA: 10.36 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.99
LogP ≤ 5	12.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)ethenyl]-5-[2-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline?

The IUPAC name of N-[2-[2-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)ethenyl]-5-[2-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline (CID 100953355) is N-[2-[2-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)ethenyl]-5-[2-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline.

What is the SMILES notation for N-[2-[2-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)ethenyl]-5-[2-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline?

The canonical SMILES for N-[2-[2-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)ethenyl]-5-[2-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline is CCN1C(=CC=C2CCC(C=Cc3sc4ccc5ccccc5c4[n+]3CC)=C2N(c2ccccc2)c2ccccc2)Sc2ccc3ccccc3c21.

What is the InChIKey of N-[2-[2-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)ethenyl]-5-[2-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline?

The InChIKey is RBMOSYHTNPROEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H40N3S2/c1-3-48-43(51-41-29-25-33-15-11-13-21-39(33)46(41)48)31-27-35-23-24-36(45(35)50(37-17-7-5-8-18-37)38-19-9-6-10-20-38)28-32-44-49(4-2)47-40-22-14-12-16-34(40)26-30-42(47)52-44/h5-22,25-32H,3-4,23-24H2,1-2H3/q+1.

What are the key properties of N-[2-[2-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)ethenyl]-5-[2-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline?

N-[2-[2-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)ethenyl]-5-[2-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline has a molecular weight of 710.99 g/mol, XLogP of 12.81, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)ethenyl]-5-[2-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline is sourced from PubChem (CID 100953355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).