2-[(Z)-2-[(3E)-2-chloro-3-[(2E)-2-(4,6-diphenylthiopyran-1-ium-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-4,6-diphenylthiopyrylium

C44H35ClS2+2 — CID 59896801

About 2-[(Z)-2-[(3E)-2-chloro-3-[(2E)-2-(4,6-diphenylthiopyran-1-ium-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-4,6-diphenylthiopyrylium

2-[(Z)-2-[(3E)-2-chloro-3-[(2E)-2-(4,6-diphenylthiopyran-1-ium-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-4,6-diphenylthiopyrylium (PubChem CID 59896801) has the molecular formula C44H35ClS2+2 and a molecular weight of 663.35 g/mol. Its IUPAC name is 2-[(Z)-2-[(3E)-2-chloro-3-[(2E)-2-(4,6-diphenylthiopyran-1-ium-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-4,6-diphenylthiopyrylium.

Molecular Properties

• Compound Name: 2-[(Z)-2-[(3E)-2-chloro-3-[(2E)-2-(4,6-diphenylthiopyran-1-ium-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-4,6-diphenylthiopyrylium
• PubChem CID: 59896801
• Molecular Formula: C44H35ClS2+2
• Molecular Weight: 663.35 g/mol
• Exact Mass: 662.19
• IUPAC Name: 2-[(Z)-2-[(3E)-2-chloro-3-[(2E)-2-(4,6-diphenylthiopyran-1-ium-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-4,6-diphenylthiopyrylium
• SMILES: ClC1=C(/C=C\c2cc(-c3ccccc3)cc(-c3ccccc3)[s+]2)CCC/C1=C\C=C1/C=C(c2ccccc2)C=C(c2ccccc2)[SH+]1
• InChI: InChI=1S/C44H34ClS2/c45-44-36(24-26-40-28-38(32-14-5-1-6-15-32)30-42(46-40)34-18-9-3-10-19-34)22-13-23-37(44)25-27-41-29-39(33-16-7-2-8-17-33)31-43(47-41)35-20-11-4-12-21-35/h1-12,14-21,24-31H,13,22-23H2/q+1/p+1
• InChIKey: QTEMACMQGFYOFP-UHFFFAOYSA-O
• XLogP: 12.82
• TPSA: 0.00 Ų
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.35
LogP ≤ 5	12.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-2-[(3E)-2-chloro-3-[(2E)-2-(4,6-diphenylthiopyran-1-ium-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-4,6-diphenylthiopyrylium?

The IUPAC name of 2-[(Z)-2-[(3E)-2-chloro-3-[(2E)-2-(4,6-diphenylthiopyran-1-ium-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-4,6-diphenylthiopyrylium (CID 59896801) is 2-[(Z)-2-[(3E)-2-chloro-3-[(2E)-2-(4,6-diphenylthiopyran-1-ium-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-4,6-diphenylthiopyrylium.

What is the SMILES notation for 2-[(Z)-2-[(3E)-2-chloro-3-[(2E)-2-(4,6-diphenylthiopyran-1-ium-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-4,6-diphenylthiopyrylium?

The canonical SMILES for 2-[(Z)-2-[(3E)-2-chloro-3-[(2E)-2-(4,6-diphenylthiopyran-1-ium-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-4,6-diphenylthiopyrylium is ClC1=C(/C=C\c2cc(-c3ccccc3)cc(-c3ccccc3)[s+]2)CCC/C1=C\C=C1/C=C(c2ccccc2)C=C(c2ccccc2)[SH+]1.

What is the InChIKey of 2-[(Z)-2-[(3E)-2-chloro-3-[(2E)-2-(4,6-diphenylthiopyran-1-ium-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-4,6-diphenylthiopyrylium?

The InChIKey is QTEMACMQGFYOFP-UHFFFAOYSA-O. The full InChI is InChI=1S/C44H34ClS2/c45-44-36(24-26-40-28-38(32-14-5-1-6-15-32)30-42(46-40)34-18-9-3-10-19-34)22-13-23-37(44)25-27-41-29-39(33-16-7-2-8-17-33)31-43(47-41)35-20-11-4-12-21-35/h1-12,14-21,24-31H,13,22-23H2/q+1/p+1.

What are the key properties of 2-[(Z)-2-[(3E)-2-chloro-3-[(2E)-2-(4,6-diphenylthiopyran-1-ium-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-4,6-diphenylthiopyrylium?

2-[(Z)-2-[(3E)-2-chloro-3-[(2E)-2-(4,6-diphenylthiopyran-1-ium-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-4,6-diphenylthiopyrylium has a molecular weight of 663.35 g/mol, XLogP of 12.82, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-2-[(3E)-2-chloro-3-[(2E)-2-(4,6-diphenylthiopyran-1-ium-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-4,6-diphenylthiopyrylium is sourced from PubChem (CID 59896801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).