3-[(3E,5Z)-3-ethylhepta-1,3,5-trien-2-yl]-8-methyl-2-[(4Z)-3-methylidenehepta-1,4,6-trien-2-yl]-5-phenyl-1,4-benzodithiine

C32H32S2 — CID 144644905

IUPAC3-[(3E,5Z)-3-ethylhepta-1,3,5-trien-2-yl]-8-methyl-2-[(4Z)-3-methylidenehepta-1,4,6-trien-2-yl]-5-phenyl-1,4-benzodithiine
SMILESC=C/C=C\C(=C)C(=C)C1=C(C(=C)/C(=C/C=C\C)CC)Sc2c(-c3ccccc3)ccc(C)c2S1
InChIInChI=1S/C32H32S2/c1-8-11-16-22(4)24(6)30-31(25(7)26(10-3)17-12-9-2)34-32-28(27-18-14-13-15-19-27)21-20-23(5)29(32)33-30/h8-9,11-21H,1,4,6-7,10H2,2-3,5H3/b12-9-,16-11-,26-17+
InChIKeyHCVYRUVNQUZVRQ-OQXFYHRJSA-N
MW480.74 g/mol
LogP10.39
Rot. Bonds9

About 3-[(3E,5Z)-3-ethylhepta-1,3,5-trien-2-yl]-8-methyl-2-[(4Z)-3-methylidenehepta-1,4,6-trien-2-yl]-5-phenyl-1,4-benzodithiine

3-[(3E,5Z)-3-ethylhepta-1,3,5-trien-2-yl]-8-methyl-2-[(4Z)-3-methylidenehepta-1,4,6-trien-2-yl]-5-phenyl-1,4-benzodithiine (PubChem CID 144644905) has the molecular formula C32H32S2 and a molecular weight of 480.74 g/mol. Its IUPAC name is 3-[(3E,5Z)-3-ethylhepta-1,3,5-trien-2-yl]-8-methyl-2-[(4Z)-3-methylidenehepta-1,4,6-trien-2-yl]-5-phenyl-1,4-benzodithiine.

Molecular Properties

Compound Name3-[(3E,5Z)-3-ethylhepta-1,3,5-trien-2-yl]-8-methyl-2-[(4Z)-3-methylidenehepta-1,4,6-trien-2-yl]-5-phenyl-1,4-benzodithiine
PubChem CID144644905
Molecular FormulaC32H32S2
Molecular Weight480.74 g/mol
Exact Mass480.19
IUPAC Name3-[(3E,5Z)-3-ethylhepta-1,3,5-trien-2-yl]-8-methyl-2-[(4Z)-3-methylidenehepta-1,4,6-trien-2-yl]-5-phenyl-1,4-benzodithiine
SMILESC=C/C=C\C(=C)C(=C)C1=C(C(=C)/C(=C/C=C\C)CC)Sc2c(-c3ccccc3)ccc(C)c2S1
InChIInChI=1S/C32H32S2/c1-8-11-16-22(4)24(6)30-31(25(7)26(10-3)17-12-9-2)34-32-28(27-18-14-13-15-19-27)21-20-23(5)29(32)33-30/h8-9,11-21H,1,4,6-7,10H2,2-3,5H3/b12-9-,16-11-,26-17+
InChIKeyHCVYRUVNQUZVRQ-OQXFYHRJSA-N
XLogP10.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.74
LogP ≤ 510.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 143743058
[(1E,3E,5E,6Z)-5-ethylidene-4-propylnona-1,3,6,8-tetraenyl]benzene
CID 142480935
N-[(3E,5Z,7E)-nona-1,3,5,7-tetraen-5-yl]-N-phenylaniline
CID 59889814
1,1'-biphenyl;ethane;(3Z,5Z)-hepta-1,3,5-triene;(3Z,5Z)-octa-1,3,5,7-tetraene
CID 145276340
1,4-dimethyl-2-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-3,5,6-triphenylbenzene;ethane;propane
CID 144768780
[(2E,4Z)-hepta-2,4,6-trien-3-yl]-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-phenylphosphane
CID 156713969
[(2Z,6Z)-4,5-dimethylidenenona-2,6,8-trien-3-yl]benzene
CID 142604894
(2E,4Z)-2-ethyl-1-phenylhexa-2,4-dien-1-imine
CID 89227013
4-[(3E,7Z)-5,6-dimethylidenedeca-1,3,7,9-tetraen-4-yl]-N,3-diphenyl-N-(4-phenylphenyl)aniline
CID 145117444
(3E,5E,6Z)-4-ethyl-5-ethylidenenona-1,3,6,8-tetraene
CID 143006429
benzene;(3Z,7Z)-5,6-dimethylidenedeca-1,3,7,9-tetraene;ethane;methane
CID 164901853

Frequently Asked Questions

What is the IUPAC name of 3-[(3E,5Z)-3-ethylhepta-1,3,5-trien-2-yl]-8-methyl-2-[(4Z)-3-methylidenehepta-1,4,6-trien-2-yl]-5-phenyl-1,4-benzodithiine?
The IUPAC name of 3-[(3E,5Z)-3-ethylhepta-1,3,5-trien-2-yl]-8-methyl-2-[(4Z)-3-methylidenehepta-1,4,6-trien-2-yl]-5-phenyl-1,4-benzodithiine (CID 144644905) is 3-[(3E,5Z)-3-ethylhepta-1,3,5-trien-2-yl]-8-methyl-2-[(4Z)-3-methylidenehepta-1,4,6-trien-2-yl]-5-phenyl-1,4-benzodithiine.
What is the SMILES notation for 3-[(3E,5Z)-3-ethylhepta-1,3,5-trien-2-yl]-8-methyl-2-[(4Z)-3-methylidenehepta-1,4,6-trien-2-yl]-5-phenyl-1,4-benzodithiine?
The canonical SMILES for 3-[(3E,5Z)-3-ethylhepta-1,3,5-trien-2-yl]-8-methyl-2-[(4Z)-3-methylidenehepta-1,4,6-trien-2-yl]-5-phenyl-1,4-benzodithiine is C=C/C=C\C(=C)C(=C)C1=C(C(=C)/C(=C/C=C\C)CC)Sc2c(-c3ccccc3)ccc(C)c2S1.
What is the InChIKey of 3-[(3E,5Z)-3-ethylhepta-1,3,5-trien-2-yl]-8-methyl-2-[(4Z)-3-methylidenehepta-1,4,6-trien-2-yl]-5-phenyl-1,4-benzodithiine?
The InChIKey is HCVYRUVNQUZVRQ-OQXFYHRJSA-N. The full InChI is InChI=1S/C32H32S2/c1-8-11-16-22(4)24(6)30-31(25(7)26(10-3)17-12-9-2)34-32-28(27-18-14-13-15-19-27)21-20-23(5)29(32)33-30/h8-9,11-21H,1,4,6-7,10H2,2-3,5H3/b12-9-,16-11-,26-17+.
What are the key properties of 3-[(3E,5Z)-3-ethylhepta-1,3,5-trien-2-yl]-8-methyl-2-[(4Z)-3-methylidenehepta-1,4,6-trien-2-yl]-5-phenyl-1,4-benzodithiine?
3-[(3E,5Z)-3-ethylhepta-1,3,5-trien-2-yl]-8-methyl-2-[(4Z)-3-methylidenehepta-1,4,6-trien-2-yl]-5-phenyl-1,4-benzodithiine has a molecular weight of 480.74 g/mol, XLogP of 10.39, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3E,5Z)-3-ethylhepta-1,3,5-trien-2-yl]-8-methyl-2-[(4Z)-3-methylidenehepta-1,4,6-trien-2-yl]-5-phenyl-1,4-benzodithiine is sourced from PubChem (CID 144644905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).