4-[2-[2-chloro-3-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2,6-diphenylthiopyran-2-ylium

C44H34ClS2+ — CID 5080337

IUPAC4-[2-[2-chloro-3-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2,6-diphenylthiopyran-2-ylium
SMILESClC1=C(C=Cc2cc(-c3ccccc3)s[c+](-c3ccccc3)c2)CCCC1=CC=C1C=C(c2ccccc2)SC(c2ccccc2)=C1
InChIInChI=1S/C44H34ClS2/c45-44-38(26-24-32-28-40(34-14-5-1-6-15-34)46-41(29-32)35-16-7-2-8-17-35)22-13-23-39(44)27-25-33-30-42(36-18-9-3-10-19-36)47-43(31-33)37-20-11-4-12-21-37/h1-12,14-21,24-31H,13,22-23H2/q+1
InChIKeyLDGKYTBLPXFLOU-UHFFFAOYSA-N
MW662.34 g/mol
LogP13.73
Rot. Bonds7

About 4-[2-[2-chloro-3-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2,6-diphenylthiopyran-2-ylium

4-[2-[2-chloro-3-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2,6-diphenylthiopyran-2-ylium (PubChem CID 5080337) has the molecular formula C44H34ClS2+ and a molecular weight of 662.34 g/mol. Its IUPAC name is 4-[2-[2-chloro-3-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2,6-diphenylthiopyran-2-ylium.

Molecular Properties

Compound Name4-[2-[2-chloro-3-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2,6-diphenylthiopyran-2-ylium
PubChem CID5080337
Molecular FormulaC44H34ClS2+
Molecular Weight662.34 g/mol
Exact Mass661.18
IUPAC Name4-[2-[2-chloro-3-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2,6-diphenylthiopyran-2-ylium
SMILESClC1=C(C=Cc2cc(-c3ccccc3)s[c+](-c3ccccc3)c2)CCCC1=CC=C1C=C(c2ccccc2)SC(c2ccccc2)=C1
InChIInChI=1S/C44H34ClS2/c45-44-38(26-24-32-28-40(34-14-5-1-6-15-34)46-41(29-32)35-16-7-2-8-17-35)22-13-23-39(44)27-25-33-30-42(36-18-9-3-10-19-36)47-43(31-33)37-20-11-4-12-21-37/h1-12,14-21,24-31H,13,22-23H2/q+1
InChIKeyLDGKYTBLPXFLOU-UHFFFAOYSA-N
XLogP13.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.34
LogP ≤ 513.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-chloro-3-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2,6-diphenylthiopyran-2-ylium?
The IUPAC name of 4-[2-[2-chloro-3-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2,6-diphenylthiopyran-2-ylium (CID 5080337) is 4-[2-[2-chloro-3-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2,6-diphenylthiopyran-2-ylium.
What is the SMILES notation for 4-[2-[2-chloro-3-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2,6-diphenylthiopyran-2-ylium?
The canonical SMILES for 4-[2-[2-chloro-3-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2,6-diphenylthiopyran-2-ylium is ClC1=C(C=Cc2cc(-c3ccccc3)s[c+](-c3ccccc3)c2)CCCC1=CC=C1C=C(c2ccccc2)SC(c2ccccc2)=C1.
What is the InChIKey of 4-[2-[2-chloro-3-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2,6-diphenylthiopyran-2-ylium?
The InChIKey is LDGKYTBLPXFLOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H34ClS2/c45-44-38(26-24-32-28-40(34-14-5-1-6-15-34)46-41(29-32)35-16-7-2-8-17-35)22-13-23-39(44)27-25-33-30-42(36-18-9-3-10-19-36)47-43(31-33)37-20-11-4-12-21-37/h1-12,14-21,24-31H,13,22-23H2/q+1.
What are the key properties of 4-[2-[2-chloro-3-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2,6-diphenylthiopyran-2-ylium?
4-[2-[2-chloro-3-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2,6-diphenylthiopyran-2-ylium has a molecular weight of 662.34 g/mol, XLogP of 13.73, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-chloro-3-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2,6-diphenylthiopyran-2-ylium is sourced from PubChem (CID 5080337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).