2-[(2Z,4E,6E,7E)-7-[[3-[(1Z)-buta-1,3-dienyl]-1,4-dimethylnaphthalen-2-yl]methylidene]-4-ethenyl-6-ethylidenenona-2,4,8-trien-3-yl]-3,4-bis(ethenyl)-5-[(Z)-prop-1-enyl]thiophene

C41H42S — CID 146602688

IUPAC2-[(2Z,4E,6E,7E)-7-[[3-[(1Z)-buta-1,3-dienyl]-1,4-dimethylnaphthalen-2-yl]methylidene]-4-ethenyl-6-ethylidenenona-2,4,8-trien-3-yl]-3,4-bis(ethenyl)-5-[(Z)-prop-1-enyl]thiophene
SMILESC=C/C=C\c1c(/C=C(C=C)/C(/C=C(C=C)/C(=C/C)c2sc(/C=C\C)c(C=C)c2C=C)=C/C)c(C)c2ccccc2c1C
InChIInChI=1S/C41H42S/c1-11-19-23-38-28(9)36-24-20-21-25-37(36)29(10)39(38)27-31(14-4)30(13-3)26-32(15-5)33(16-6)41-35(18-8)34(17-7)40(42-41)22-12-2/h11-27H,1,4-5,7-8H2,2-3,6,9-10H3/b22-12-,23-19-,30-13+,31-27+,32-26+,33-16-
InChIKeyCKQXPBWEPOMBPZ-OTINCUHSSA-N
MW566.85 g/mol
LogP12.77
Rot. Bonds12

About 2-[(2Z,4E,6E,7E)-7-[[3-[(1Z)-buta-1,3-dienyl]-1,4-dimethylnaphthalen-2-yl]methylidene]-4-ethenyl-6-ethylidenenona-2,4,8-trien-3-yl]-3,4-bis(ethenyl)-5-[(Z)-prop-1-enyl]thiophene

2-[(2Z,4E,6E,7E)-7-[[3-[(1Z)-buta-1,3-dienyl]-1,4-dimethylnaphthalen-2-yl]methylidene]-4-ethenyl-6-ethylidenenona-2,4,8-trien-3-yl]-3,4-bis(ethenyl)-5-[(Z)-prop-1-enyl]thiophene (PubChem CID 146602688) has the molecular formula C41H42S and a molecular weight of 566.85 g/mol. Its IUPAC name is 2-[(2Z,4E,6E,7E)-7-[[3-[(1Z)-buta-1,3-dienyl]-1,4-dimethylnaphthalen-2-yl]methylidene]-4-ethenyl-6-ethylidenenona-2,4,8-trien-3-yl]-3,4-bis(ethenyl)-5-[(Z)-prop-1-enyl]thiophene.

Molecular Properties

Compound Name2-[(2Z,4E,6E,7E)-7-[[3-[(1Z)-buta-1,3-dienyl]-1,4-dimethylnaphthalen-2-yl]methylidene]-4-ethenyl-6-ethylidenenona-2,4,8-trien-3-yl]-3,4-bis(ethenyl)-5-[(Z)-prop-1-enyl]thiophene
PubChem CID146602688
Molecular FormulaC41H42S
Molecular Weight566.85 g/mol
Exact Mass566.30
IUPAC Name2-[(2Z,4E,6E,7E)-7-[[3-[(1Z)-buta-1,3-dienyl]-1,4-dimethylnaphthalen-2-yl]methylidene]-4-ethenyl-6-ethylidenenona-2,4,8-trien-3-yl]-3,4-bis(ethenyl)-5-[(Z)-prop-1-enyl]thiophene
SMILESC=C/C=C\c1c(/C=C(C=C)/C(/C=C(C=C)/C(=C/C)c2sc(/C=C\C)c(C=C)c2C=C)=C/C)c(C)c2ccccc2c1C
InChIInChI=1S/C41H42S/c1-11-19-23-38-28(9)36-24-20-21-25-37(36)29(10)39(38)27-31(14-4)30(13-3)26-32(15-5)33(16-6)41-35(18-8)34(17-7)40(42-41)22-12-2/h11-27H,1,4-5,7-8H2,2-3,6,9-10H3/b22-12-,23-19-,30-13+,31-27+,32-26+,33-16-
InChIKeyCKQXPBWEPOMBPZ-OTINCUHSSA-N
XLogP12.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.85
LogP ≤ 512.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[(2Z,4E,6E,7E)-7-[[3-[(1Z)-buta-1,3-dienyl]-1,4-dimethylnaphthalen-2-yl]methylidene]-4-ethenyl-6-ethylidenenona-2,4,8-trien-3-yl]-3,4-bis(ethenyl)-5-[(Z)-prop-1-enyl]thiophene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2Z,4E,6E)-6-[(E)-1-[1,4-dimethyl-3-[(Z)-prop-1-enyl]naphthalen-2-yl]prop-1-en-2-yl]-4-ethenylocta-2,4,6-trien-3-yl]-4-ethenyl-3-methyl-5-[(Z)-prop-1-enyl]thiophene
CID 130193606
3-[(1Z)-buta-1,3-dienyl]-4-ethenyl-2-methyl-5-[(Z)-prop-1-enyl]thiophene
CID 135215565
(1E)-1-[2-[(1Z)-buta-1,3-dienyl]-3,4-bis(ethenyl)-6-methyl-5-[(Z)-prop-1-enyl]phenyl]buta-1,3-diene-2-thiol
CID 166695909
9-ethenyl-10-methylphenanthrene
CID 123648763
2,5-bis[(1Z)-buta-1,3-dienyl]-3,4-bis(ethenyl)thiophene
CID 131983585
9-[(1Z)-buta-1,3-dienyl]-10-methyl-2-prop-1-en-2-ylphenanthrene
CID 143761267
ethane;9-methyl-10-[(Z)-prop-1-enyl]phenanthrene
CID 142106352
1,4-dibromo-2-ethenyl-3-prop-1-enylnaphthalene
CID 123587907
6-[(E)-1-[1-ethenyl-4-methyl-3-[(1Z,3Z)-penta-1,3-dienyl]naphthalen-2-yl]prop-1-en-2-yl]-3-(3-methylphenyl)-1-[(1Z,3Z)-penta-1,3-dienyl]pyrrolo[2,3-c]carbazole;(3Z,5Z)-hepta-1,3,5-triene
CID 142551627
3-ethenyl-5-methyl-2,6-bis[(Z)-prop-1-enyl]thiopyran-4-one
CID 134285804
7-[(1Z)-buta-1,3-dienyl]-1,5,6,8-tetramethylquinolin-1-ium
CID 168990372
9-ethenyl-1-methyl-10-[(Z)-prop-1-enyl]phenanthrene
CID 153357607

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z,4E,6E,7E)-7-[[3-[(1Z)-buta-1,3-dienyl]-1,4-dimethylnaphthalen-2-yl]methylidene]-4-ethenyl-6-ethylidenenona-2,4,8-trien-3-yl]-3,4-bis(ethenyl)-5-[(Z)-prop-1-enyl]thiophene?
The IUPAC name of 2-[(2Z,4E,6E,7E)-7-[[3-[(1Z)-buta-1,3-dienyl]-1,4-dimethylnaphthalen-2-yl]methylidene]-4-ethenyl-6-ethylidenenona-2,4,8-trien-3-yl]-3,4-bis(ethenyl)-5-[(Z)-prop-1-enyl]thiophene (CID 146602688) is 2-[(2Z,4E,6E,7E)-7-[[3-[(1Z)-buta-1,3-dienyl]-1,4-dimethylnaphthalen-2-yl]methylidene]-4-ethenyl-6-ethylidenenona-2,4,8-trien-3-yl]-3,4-bis(ethenyl)-5-[(Z)-prop-1-enyl]thiophene.
What is the SMILES notation for 2-[(2Z,4E,6E,7E)-7-[[3-[(1Z)-buta-1,3-dienyl]-1,4-dimethylnaphthalen-2-yl]methylidene]-4-ethenyl-6-ethylidenenona-2,4,8-trien-3-yl]-3,4-bis(ethenyl)-5-[(Z)-prop-1-enyl]thiophene?
The canonical SMILES for 2-[(2Z,4E,6E,7E)-7-[[3-[(1Z)-buta-1,3-dienyl]-1,4-dimethylnaphthalen-2-yl]methylidene]-4-ethenyl-6-ethylidenenona-2,4,8-trien-3-yl]-3,4-bis(ethenyl)-5-[(Z)-prop-1-enyl]thiophene is C=C/C=C\c1c(/C=C(C=C)/C(/C=C(C=C)/C(=C/C)c2sc(/C=C\C)c(C=C)c2C=C)=C/C)c(C)c2ccccc2c1C.
What is the InChIKey of 2-[(2Z,4E,6E,7E)-7-[[3-[(1Z)-buta-1,3-dienyl]-1,4-dimethylnaphthalen-2-yl]methylidene]-4-ethenyl-6-ethylidenenona-2,4,8-trien-3-yl]-3,4-bis(ethenyl)-5-[(Z)-prop-1-enyl]thiophene?
The InChIKey is CKQXPBWEPOMBPZ-OTINCUHSSA-N. The full InChI is InChI=1S/C41H42S/c1-11-19-23-38-28(9)36-24-20-21-25-37(36)29(10)39(38)27-31(14-4)30(13-3)26-32(15-5)33(16-6)41-35(18-8)34(17-7)40(42-41)22-12-2/h11-27H,1,4-5,7-8H2,2-3,6,9-10H3/b22-12-,23-19-,30-13+,31-27+,32-26+,33-16-.
What are the key properties of 2-[(2Z,4E,6E,7E)-7-[[3-[(1Z)-buta-1,3-dienyl]-1,4-dimethylnaphthalen-2-yl]methylidene]-4-ethenyl-6-ethylidenenona-2,4,8-trien-3-yl]-3,4-bis(ethenyl)-5-[(Z)-prop-1-enyl]thiophene?
2-[(2Z,4E,6E,7E)-7-[[3-[(1Z)-buta-1,3-dienyl]-1,4-dimethylnaphthalen-2-yl]methylidene]-4-ethenyl-6-ethylidenenona-2,4,8-trien-3-yl]-3,4-bis(ethenyl)-5-[(Z)-prop-1-enyl]thiophene has a molecular weight of 566.85 g/mol, XLogP of 12.77, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z,4E,6E,7E)-7-[[3-[(1Z)-buta-1,3-dienyl]-1,4-dimethylnaphthalen-2-yl]methylidene]-4-ethenyl-6-ethylidenenona-2,4,8-trien-3-yl]-3,4-bis(ethenyl)-5-[(Z)-prop-1-enyl]thiophene is sourced from PubChem (CID 146602688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).