(4E)-4-[(2E)-2-[2-chloro-3-[(E)-2-(2-phenyl-8aH-thiochromen-4-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-2-phenylthiochromene

C40H31ClS2 — CID 127257196

IUPAC(4E)-4-[(2E)-2-[2-chloro-3-[(E)-2-(2-phenyl-8aH-thiochromen-4-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-2-phenylthiochromene
SMILESClC1=C(/C=C/C2=C3C=CC=CC3SC(c3ccccc3)=C2)CCC/C1=C\C=C1/C=C(c2ccccc2)Sc2ccccc21
InChIInChI=1S/C40H31ClS2/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/h1-10,12-15,18-27,36H,11,16-17H2/b24-22+,31-23+,33-25+
InChIKeyCBOAIANPFPOZDP-AVCFXENCSA-N
MW611.28 g/mol
LogP11.96
Rot. Bonds5

About (4E)-4-[(2E)-2-[2-chloro-3-[(E)-2-(2-phenyl-8aH-thiochromen-4-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-2-phenylthiochromene

(4E)-4-[(2E)-2-[2-chloro-3-[(E)-2-(2-phenyl-8aH-thiochromen-4-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-2-phenylthiochromene (PubChem CID 127257196) has the molecular formula C40H31ClS2 and a molecular weight of 611.28 g/mol. Its IUPAC name is (4E)-4-[(2E)-2-[2-chloro-3-[(E)-2-(2-phenyl-8aH-thiochromen-4-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-2-phenylthiochromene.

Molecular Properties

Compound Name(4E)-4-[(2E)-2-[2-chloro-3-[(E)-2-(2-phenyl-8aH-thiochromen-4-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-2-phenylthiochromene
PubChem CID127257196
Molecular FormulaC40H31ClS2
Molecular Weight611.28 g/mol
Exact Mass610.16
IUPAC Name(4E)-4-[(2E)-2-[2-chloro-3-[(E)-2-(2-phenyl-8aH-thiochromen-4-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-2-phenylthiochromene
SMILESClC1=C(/C=C/C2=C3C=CC=CC3SC(c3ccccc3)=C2)CCC/C1=C\C=C1/C=C(c2ccccc2)Sc2ccccc21
InChIInChI=1S/C40H31ClS2/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/h1-10,12-15,18-27,36H,11,16-17H2/b24-22+,31-23+,33-25+
InChIKeyCBOAIANPFPOZDP-AVCFXENCSA-N
XLogP11.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.28
LogP ≤ 511.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[2-[2-chloro-3-[2-(2-phenyl-2H-thiochromen-4-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-2-phenylthiochromene
CID 53440157
4-[(E)-2-[(3Z)-2-chloro-3-[(2E)-2-(2-phenylthiochromen-4-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2-phenylthiochromenylium
CID 6852488
4-[2-[2-chloro-3-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2,6-diphenylthiopyran-2-ylium
CID 5080337
(4Z)-4-[(2E,4E,6E,8Z)-4,5-dimethoxy-8-(2-phenylthiochromen-4-ylidene)octa-2,4,6-trienylidene]-2-phenylthiochromene
CID 177489702
4-[(Z)-2-[(3E)-2-chloro-3-[2-(3,5-diphenylcyclohexa-2,5-dien-1-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2,6-diphenylpyridine
CID 160798082
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
CID 169131166
CID 169131166
6-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(4-phenyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraen-6-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-4-phenyl-3-oxonia-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8-pentaene
CID 142492652
(4Z)-4-[(2E)-2-[2-chloro-3-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-methylquinoline
CID 171517560
2-[2-[2-chloro-3-[2-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene
CID 72610056
1-[2-[2-chloro-3-[2-(2-methylisoquinolin-2-ium-1-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-2-methylisoquinoline
CID 76574862
(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzothiazole perchlorate
CID 43833423

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(2E)-2-[2-chloro-3-[(E)-2-(2-phenyl-8aH-thiochromen-4-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-2-phenylthiochromene?
The IUPAC name of (4E)-4-[(2E)-2-[2-chloro-3-[(E)-2-(2-phenyl-8aH-thiochromen-4-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-2-phenylthiochromene (CID 127257196) is (4E)-4-[(2E)-2-[2-chloro-3-[(E)-2-(2-phenyl-8aH-thiochromen-4-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-2-phenylthiochromene.
What is the SMILES notation for (4E)-4-[(2E)-2-[2-chloro-3-[(E)-2-(2-phenyl-8aH-thiochromen-4-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-2-phenylthiochromene?
The canonical SMILES for (4E)-4-[(2E)-2-[2-chloro-3-[(E)-2-(2-phenyl-8aH-thiochromen-4-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-2-phenylthiochromene is ClC1=C(/C=C/C2=C3C=CC=CC3SC(c3ccccc3)=C2)CCC/C1=C\C=C1/C=C(c2ccccc2)Sc2ccccc21.
What is the InChIKey of (4E)-4-[(2E)-2-[2-chloro-3-[(E)-2-(2-phenyl-8aH-thiochromen-4-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-2-phenylthiochromene?
The InChIKey is CBOAIANPFPOZDP-AVCFXENCSA-N. The full InChI is InChI=1S/C40H31ClS2/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/h1-10,12-15,18-27,36H,11,16-17H2/b24-22+,31-23+,33-25+.
What are the key properties of (4E)-4-[(2E)-2-[2-chloro-3-[(E)-2-(2-phenyl-8aH-thiochromen-4-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-2-phenylthiochromene?
(4E)-4-[(2E)-2-[2-chloro-3-[(E)-2-(2-phenyl-8aH-thiochromen-4-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-2-phenylthiochromene has a molecular weight of 611.28 g/mol, XLogP of 11.96, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(2E)-2-[2-chloro-3-[(E)-2-(2-phenyl-8aH-thiochromen-4-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-2-phenylthiochromene is sourced from PubChem (CID 127257196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).