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

C38H42S — CID 130193606

IUPAC2-[(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
SMILESC=CC(=C\C(=C/C)\C(C)=C\c1c(/C=C\C)c(C)c2ccccc2c1C)/C(=C/C)c1sc(/C=C\C)c(C=C)c1C
InChIInChI=1S/C38H42S/c1-11-19-33-26(8)34-21-17-18-22-35(34)27(9)36(33)23-25(7)29(13-3)24-30(14-4)32(16-6)38-28(10)31(15-5)37(39-38)20-12-2/h11-24H,4-5H2,1-3,6-10H3/b19-11-,20-12-,25-23+,29-13+,30-24+,32-16-
InChIKeyLGADUKZSPPTCBY-KPFUFSBQSA-N
MW530.82 g/mol
LogP12.10
Rot. Bonds9

About 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

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 (PubChem CID 130193606) has the molecular formula C38H42S and a molecular weight of 530.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID130193606
Molecular FormulaC38H42S
Molecular Weight530.82 g/mol
Exact Mass530.30
IUPAC Name2-[(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
SMILESC=CC(=C\C(=C/C)\C(C)=C\c1c(/C=C\C)c(C)c2ccccc2c1C)/C(=C/C)c1sc(/C=C\C)c(C=C)c1C
InChIInChI=1S/C38H42S/c1-11-19-33-26(8)34-21-17-18-22-35(34)27(9)36(33)23-25(7)29(13-3)24-30(14-4)32(16-6)38-28(10)31(15-5)37(39-38)20-12-2/h11-24H,4-5H2,1-3,6-10H3/b19-11-,20-12-,25-23+,29-13+,30-24+,32-16-
InChIKeyLGADUKZSPPTCBY-KPFUFSBQSA-N
XLogP12.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.82
LogP ≤ 512.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=C\C(=C/C)\C(C)=C\c1c(/C=C\C)c(C)c2ccccc2c1C)/C(=C/C)c1sc(/C=C\C)c(C=C)c1C.
What is the InChIKey of 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?
The InChIKey is LGADUKZSPPTCBY-KPFUFSBQSA-N. The full InChI is InChI=1S/C38H42S/c1-11-19-33-26(8)34-21-17-18-22-35(34)27(9)36(33)23-25(7)29(13-3)24-30(14-4)32(16-6)38-28(10)31(15-5)37(39-38)20-12-2/h11-24H,4-5H2,1-3,6-10H3/b19-11-,20-12-,25-23+,29-13+,30-24+,32-16-.
What are the key properties of 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?
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 has a molecular weight of 530.82 g/mol, XLogP of 12.10, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 130193606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).