(9Z)-9-(2,3-dihydrobenzo[f]thiochromen-1-ylidene)-2-(2,6-dimethylphenyl)thioxanthene

C34H26S2 — CID 10553399

IUPAC(9Z)-9-(2,3-dihydrobenzo[f]thiochromen-1-ylidene)-2-(2,6-dimethylphenyl)thioxanthene
SMILESCc1cccc(C)c1-c1ccc2c(c1)/C(=C1/CCSc3ccc4ccccc4c31)c1ccccc1S2
InChIInChI=1S/C34H26S2/c1-21-8-7-9-22(2)32(21)24-15-16-30-28(20-24)33(26-12-5-6-13-29(26)36-30)27-18-19-35-31-17-14-23-10-3-4-11-25(23)34(27)31/h3-17,20H,18-19H2,1-2H3/b33-27-
InChIKeyIFVRITKBGXKTFI-KGGMANCPSA-N
MW498.72 g/mol
LogP10.04
Rot. Bonds1

About (9Z)-9-(2,3-dihydrobenzo[f]thiochromen-1-ylidene)-2-(2,6-dimethylphenyl)thioxanthene

(9Z)-9-(2,3-dihydrobenzo[f]thiochromen-1-ylidene)-2-(2,6-dimethylphenyl)thioxanthene (PubChem CID 10553399) has the molecular formula C34H26S2 and a molecular weight of 498.72 g/mol. Its IUPAC name is (9Z)-9-(2,3-dihydrobenzo[f]thiochromen-1-ylidene)-2-(2,6-dimethylphenyl)thioxanthene.

Molecular Properties

Compound Name(9Z)-9-(2,3-dihydrobenzo[f]thiochromen-1-ylidene)-2-(2,6-dimethylphenyl)thioxanthene
PubChem CID10553399
Molecular FormulaC34H26S2
Molecular Weight498.72 g/mol
Exact Mass498.15
IUPAC Name(9Z)-9-(2,3-dihydrobenzo[f]thiochromen-1-ylidene)-2-(2,6-dimethylphenyl)thioxanthene
SMILESCc1cccc(C)c1-c1ccc2c(c1)/C(=C1/CCSc3ccc4ccccc4c31)c1ccccc1S2
InChIInChI=1S/C34H26S2/c1-21-8-7-9-22(2)32(21)24-15-16-30-28(20-24)33(26-12-5-6-13-29(26)36-30)27-18-19-35-31-17-14-23-10-3-4-11-25(23)34(27)31/h3-17,20H,18-19H2,1-2H3/b33-27-
InChIKeyIFVRITKBGXKTFI-KGGMANCPSA-N
XLogP10.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.72
LogP ≤ 510.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'styrene_B(8)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (9Z)-9-(2,3-dihydrobenzo[f]thiochromen-1-ylidene)-2-(2,6-dimethylphenyl)thioxanthene?
The IUPAC name of (9Z)-9-(2,3-dihydrobenzo[f]thiochromen-1-ylidene)-2-(2,6-dimethylphenyl)thioxanthene (CID 10553399) is (9Z)-9-(2,3-dihydrobenzo[f]thiochromen-1-ylidene)-2-(2,6-dimethylphenyl)thioxanthene.
What is the SMILES notation for (9Z)-9-(2,3-dihydrobenzo[f]thiochromen-1-ylidene)-2-(2,6-dimethylphenyl)thioxanthene?
The canonical SMILES for (9Z)-9-(2,3-dihydrobenzo[f]thiochromen-1-ylidene)-2-(2,6-dimethylphenyl)thioxanthene is Cc1cccc(C)c1-c1ccc2c(c1)/C(=C1/CCSc3ccc4ccccc4c31)c1ccccc1S2.
What is the InChIKey of (9Z)-9-(2,3-dihydrobenzo[f]thiochromen-1-ylidene)-2-(2,6-dimethylphenyl)thioxanthene?
The InChIKey is IFVRITKBGXKTFI-KGGMANCPSA-N. The full InChI is InChI=1S/C34H26S2/c1-21-8-7-9-22(2)32(21)24-15-16-30-28(20-24)33(26-12-5-6-13-29(26)36-30)27-18-19-35-31-17-14-23-10-3-4-11-25(23)34(27)31/h3-17,20H,18-19H2,1-2H3/b33-27-.
What are the key properties of (9Z)-9-(2,3-dihydrobenzo[f]thiochromen-1-ylidene)-2-(2,6-dimethylphenyl)thioxanthene?
(9Z)-9-(2,3-dihydrobenzo[f]thiochromen-1-ylidene)-2-(2,6-dimethylphenyl)thioxanthene has a molecular weight of 498.72 g/mol, XLogP of 10.04, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z)-9-(2,3-dihydrobenzo[f]thiochromen-1-ylidene)-2-(2,6-dimethylphenyl)thioxanthene is sourced from PubChem (CID 10553399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).