4-[(E)-2-[(3Z)-2-chloro-3-[(2E)-2-(2-phenylthiochromen-4-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2-phenylthiochromenylium

C40H30ClS2+ — CID 6852488

IUPAC4-[(E)-2-[(3Z)-2-chloro-3-[(2E)-2-(2-phenylthiochromen-4-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2-phenylthiochromenylium
SMILESClC1=C(/C=C/c2cc(-c3ccccc3)[s+]c3ccccc23)CCC/C1=C/C=C1\C=C(c2ccccc2)Sc2ccccc21
InChIInChI=1S/C40H30ClS2/c41-40-30(22-24-32-26-38(28-12-3-1-4-13-28)42-36-20-9-7-18-34(32)36)16-11-17-31(40)23-25-33-27-39(29-14-5-2-6-15-29)43-37-21-10-8-19-35(33)37/h1-10,12-15,18-27H,11,16-17H2/q+1
InChIKeyKMSOVALKJZQAMS-UHFFFAOYSA-N
MW610.27 g/mol
LogP12.70
Rot. Bonds5

About 4-[(E)-2-[(3Z)-2-chloro-3-[(2E)-2-(2-phenylthiochromen-4-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2-phenylthiochromenylium

4-[(E)-2-[(3Z)-2-chloro-3-[(2E)-2-(2-phenylthiochromen-4-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2-phenylthiochromenylium (PubChem CID 6852488) has the molecular formula C40H30ClS2+ and a molecular weight of 610.27 g/mol. Its IUPAC name is 4-[(E)-2-[(3Z)-2-chloro-3-[(2E)-2-(2-phenylthiochromen-4-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2-phenylthiochromenylium.

Molecular Properties

Compound Name4-[(E)-2-[(3Z)-2-chloro-3-[(2E)-2-(2-phenylthiochromen-4-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2-phenylthiochromenylium
PubChem CID6852488
Molecular FormulaC40H30ClS2+
Molecular Weight610.27 g/mol
Exact Mass609.15
IUPAC Name4-[(E)-2-[(3Z)-2-chloro-3-[(2E)-2-(2-phenylthiochromen-4-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2-phenylthiochromenylium
SMILESClC1=C(/C=C/c2cc(-c3ccccc3)[s+]c3ccccc23)CCC/C1=C/C=C1\C=C(c2ccccc2)Sc2ccccc21
InChIInChI=1S/C40H30ClS2/c41-40-30(22-24-32-26-38(28-12-3-1-4-13-28)42-36-20-9-7-18-34(32)36)16-11-17-31(40)23-25-33-27-39(29-14-5-2-6-15-29)43-37-21-10-8-19-35(33)37/h1-10,12-15,18-27H,11,16-17H2/q+1
InChIKeyKMSOVALKJZQAMS-UHFFFAOYSA-N
XLogP12.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.27
LogP ≤ 512.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[(3Z)-2-chloro-3-[(2E)-2-(2-phenylthiochromen-4-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2-phenylthiochromenylium?
The IUPAC name of 4-[(E)-2-[(3Z)-2-chloro-3-[(2E)-2-(2-phenylthiochromen-4-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2-phenylthiochromenylium (CID 6852488) is 4-[(E)-2-[(3Z)-2-chloro-3-[(2E)-2-(2-phenylthiochromen-4-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2-phenylthiochromenylium.
What is the SMILES notation for 4-[(E)-2-[(3Z)-2-chloro-3-[(2E)-2-(2-phenylthiochromen-4-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2-phenylthiochromenylium?
The canonical SMILES for 4-[(E)-2-[(3Z)-2-chloro-3-[(2E)-2-(2-phenylthiochromen-4-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2-phenylthiochromenylium is ClC1=C(/C=C/c2cc(-c3ccccc3)[s+]c3ccccc23)CCC/C1=C/C=C1\C=C(c2ccccc2)Sc2ccccc21.
What is the InChIKey of 4-[(E)-2-[(3Z)-2-chloro-3-[(2E)-2-(2-phenylthiochromen-4-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2-phenylthiochromenylium?
The InChIKey is KMSOVALKJZQAMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H30ClS2/c41-40-30(22-24-32-26-38(28-12-3-1-4-13-28)42-36-20-9-7-18-34(32)36)16-11-17-31(40)23-25-33-27-39(29-14-5-2-6-15-29)43-37-21-10-8-19-35(33)37/h1-10,12-15,18-27H,11,16-17H2/q+1.
What are the key properties of 4-[(E)-2-[(3Z)-2-chloro-3-[(2E)-2-(2-phenylthiochromen-4-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2-phenylthiochromenylium?
4-[(E)-2-[(3Z)-2-chloro-3-[(2E)-2-(2-phenylthiochromen-4-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2-phenylthiochromenylium has a molecular weight of 610.27 g/mol, XLogP of 12.70, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[(3Z)-2-chloro-3-[(2E)-2-(2-phenylthiochromen-4-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2-phenylthiochromenylium is sourced from PubChem (CID 6852488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).