ethane;10-[(1E,3Z)-2-[4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-methylphenyl]penta-1,3-dienyl]-3,4-dihydrophenanthrene;methane

C37H46 — CID 144915141

IUPACethane;10-[(1E,3Z)-2-[4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-methylphenyl]penta-1,3-dienyl]-3,4-dihydrophenanthrene;methane
SMILESC.C.C=C(/C=C\C=C/C)c1ccc(C(/C=C\C)=C/c2cc3ccccc3c3c2C=CCC3)cc1C.CC
InChIInChI=1S/C33H32.C2H6.2CH4/c1-5-7-8-14-24(3)30-20-19-27(21-25(30)4)26(13-6-2)22-29-23-28-15-9-10-16-31(28)33-18-12-11-17-32(29)33;1-2;;/h5-11,13-17,19-23H,3,12,18H2,1-2,4H3;1-2H3;2*1H4/b7-5-,13-6-,14-8-,26-22+;;;
InChIKeyUAKFIFMWUMGNJT-WFAGFTRZSA-N
MW490.78 g/mol
LogP11.67
Rot. Bonds6

About ethane;10-[(1E,3Z)-2-[4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-methylphenyl]penta-1,3-dienyl]-3,4-dihydrophenanthrene;methane

ethane;10-[(1E,3Z)-2-[4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-methylphenyl]penta-1,3-dienyl]-3,4-dihydrophenanthrene;methane (PubChem CID 144915141) has the molecular formula C37H46 and a molecular weight of 490.78 g/mol. Its IUPAC name is ethane;10-[(1E,3Z)-2-[4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-methylphenyl]penta-1,3-dienyl]-3,4-dihydrophenanthrene;methane.

Molecular Properties

Compound Nameethane;10-[(1E,3Z)-2-[4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-methylphenyl]penta-1,3-dienyl]-3,4-dihydrophenanthrene;methane
PubChem CID144915141
Molecular FormulaC37H46
Molecular Weight490.78 g/mol
Exact Mass490.36
IUPAC Nameethane;10-[(1E,3Z)-2-[4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-methylphenyl]penta-1,3-dienyl]-3,4-dihydrophenanthrene;methane
SMILESC.C.C=C(/C=C\C=C/C)c1ccc(C(/C=C\C)=C/c2cc3ccccc3c3c2C=CCC3)cc1C.CC
InChIInChI=1S/C33H32.C2H6.2CH4/c1-5-7-8-14-24(3)30-20-19-27(21-25(30)4)26(13-6-2)22-29-23-28-15-9-10-16-31(28)33-18-12-11-17-32(29)33;1-2;;/h5-11,13-17,19-23H,3,12,18H2,1-2,4H3;1-2H3;2*1H4/b7-5-,13-6-,14-8-,26-22+;;;
InChIKeyUAKFIFMWUMGNJT-WFAGFTRZSA-N
XLogP11.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.78
LogP ≤ 511.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

ethane;[(3Z,5Z)-hepta-1,3,5-trien-2-yl]benzene;[(3E,5Z)-hepta-1,3,5-trien-4-yl]benzene;toluene
CID 142469927
1,2-dihydrophenanthrene;methane
CID 142233557
ethane;1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-4-methylbenzene
CID 143259636
CID 144989571
CID 144989571
9,10-dimethyl-3,4-dihydrophenanthrene
CID 142416253
1-[1-[2-[(E)-1-[N-(5,6-dihydrophenanthren-9-yl)-4-methylanilino]prop-1-enyl]phenyl]ethenyl]-4-(4-methyl-N-phenanthren-9-ylanilino)naphthalen-2-ol
CID 144658794
ethane;5-[(Z)-1-[4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]phenyl]-3-naphthalen-2-ylprop-1-enyl]-2-[(E)-3-naphthalen-2-yl-1-(1,2,5,6-tetrahydroisoquinolin-3-yl)prop-1-enyl]aniline
CID 144839407
9-cyclohexa-1,5-dien-1-yl-3-[10-[10-[9-[(2Z,4E)-hepta-2,4-dien-4-yl]-5,6-dihydrophenanthren-3-yl]anthracen-9-yl]anthracen-9-yl]phenanthrene
CID 145267303
6-methyl-1,2-dihydrotriphenylene
CID 123255484
6-methyl-1,2-dihydrochrysene
CID 143566629
9-[3-[(1Z)-1-[3-[(2E,4E)-5-cyclohexa-1,3-dien-1-yl-3-phenylhexa-2,4-dienyl]phenyl]-3-(5,6-dihydrophenanthren-9-yl)buta-1,3-dienyl]-4-methylphenyl]phenanthrene;ethane
CID 144746019
9,10-dimethyl-1,2-dihydroanthracene
CID 71409601

Frequently Asked Questions

What is the IUPAC name of ethane;10-[(1E,3Z)-2-[4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-methylphenyl]penta-1,3-dienyl]-3,4-dihydrophenanthrene;methane?
The IUPAC name of ethane;10-[(1E,3Z)-2-[4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-methylphenyl]penta-1,3-dienyl]-3,4-dihydrophenanthrene;methane (CID 144915141) is ethane;10-[(1E,3Z)-2-[4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-methylphenyl]penta-1,3-dienyl]-3,4-dihydrophenanthrene;methane.
What is the SMILES notation for ethane;10-[(1E,3Z)-2-[4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-methylphenyl]penta-1,3-dienyl]-3,4-dihydrophenanthrene;methane?
The canonical SMILES for ethane;10-[(1E,3Z)-2-[4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-methylphenyl]penta-1,3-dienyl]-3,4-dihydrophenanthrene;methane is C.C.C=C(/C=C\C=C/C)c1ccc(C(/C=C\C)=C/c2cc3ccccc3c3c2C=CCC3)cc1C.CC.
What is the InChIKey of ethane;10-[(1E,3Z)-2-[4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-methylphenyl]penta-1,3-dienyl]-3,4-dihydrophenanthrene;methane?
The InChIKey is UAKFIFMWUMGNJT-WFAGFTRZSA-N. The full InChI is InChI=1S/C33H32.C2H6.2CH4/c1-5-7-8-14-24(3)30-20-19-27(21-25(30)4)26(13-6-2)22-29-23-28-15-9-10-16-31(28)33-18-12-11-17-32(29)33;1-2;;/h5-11,13-17,19-23H,3,12,18H2,1-2,4H3;1-2H3;2*1H4/b7-5-,13-6-,14-8-,26-22+;;;.
What are the key properties of ethane;10-[(1E,3Z)-2-[4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-methylphenyl]penta-1,3-dienyl]-3,4-dihydrophenanthrene;methane?
ethane;10-[(1E,3Z)-2-[4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-methylphenyl]penta-1,3-dienyl]-3,4-dihydrophenanthrene;methane has a molecular weight of 490.78 g/mol, XLogP of 11.67, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;10-[(1E,3Z)-2-[4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-methylphenyl]penta-1,3-dienyl]-3,4-dihydrophenanthrene;methane is sourced from PubChem (CID 144915141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).