(E)-3-[9,9-dimethyl-7-[(1Z,3Z)-3-methylpenta-1,3-dienyl]fluoren-3-yl]-2-methylprop-2-enal;2,3-dimethylnaphthalene;ethylbenzene;formaldehyde;propane;toluene

C56H66O2 — CID 144597280

IUPAC(E)-3-[9,9-dimethyl-7-[(1Z,3Z)-3-methylpenta-1,3-dienyl]fluoren-3-yl]-2-methylprop-2-enal;2,3-dimethylnaphthalene;ethylbenzene;formaldehyde;propane;toluene
SMILESC/C=C(C)\C=C/c1ccc2c(c1)C(C)(C)c1ccc(/C=C(\C)C=O)cc1-2.C=O.CCC.CCc1ccccc1.Cc1cc2ccccc2cc1C.Cc1ccccc1
InChIInChI=1S/C25H26O.C12H12.C8H10.C7H8.C3H8.CH2O/c1-6-17(2)7-8-19-9-11-21-22-14-20(13-18(3)16-26)10-12-23(22)25(4,5)24(21)15-19;1-9-7-11-5-3-4-6-12(11)8-10(9)2;1-2-8-6-4-3-5-7-8;1-7-5-3-2-4-6-7;1-3-2;1-2/h6-16H,1-5H3;3-8H,1-2H3;3-7H,2H2,1H3;2-6H,1H3;3H2,1-2H3;1H2/b8-7-,17-6-,18-13+;;;;;
InChIKeyLKBGQOOXSKPTKH-OVDALZGYSA-N
MW771.14 g/mol
LogP15.51
Rot. Bonds5

About (E)-3-[9,9-dimethyl-7-[(1Z,3Z)-3-methylpenta-1,3-dienyl]fluoren-3-yl]-2-methylprop-2-enal;2,3-dimethylnaphthalene;ethylbenzene;formaldehyde;propane;toluene

(E)-3-[9,9-dimethyl-7-[(1Z,3Z)-3-methylpenta-1,3-dienyl]fluoren-3-yl]-2-methylprop-2-enal;2,3-dimethylnaphthalene;ethylbenzene;formaldehyde;propane;toluene (PubChem CID 144597280) has the molecular formula C56H66O2 and a molecular weight of 771.14 g/mol. Its IUPAC name is (E)-3-[9,9-dimethyl-7-[(1Z,3Z)-3-methylpenta-1,3-dienyl]fluoren-3-yl]-2-methylprop-2-enal;2,3-dimethylnaphthalene;ethylbenzene;formaldehyde;propane;toluene.

Molecular Properties

Compound Name(E)-3-[9,9-dimethyl-7-[(1Z,3Z)-3-methylpenta-1,3-dienyl]fluoren-3-yl]-2-methylprop-2-enal;2,3-dimethylnaphthalene;ethylbenzene;formaldehyde;propane;toluene
PubChem CID144597280
Molecular FormulaC56H66O2
Molecular Weight771.14 g/mol
Exact Mass770.51
IUPAC Name(E)-3-[9,9-dimethyl-7-[(1Z,3Z)-3-methylpenta-1,3-dienyl]fluoren-3-yl]-2-methylprop-2-enal;2,3-dimethylnaphthalene;ethylbenzene;formaldehyde;propane;toluene
SMILESC/C=C(C)\C=C/c1ccc2c(c1)C(C)(C)c1ccc(/C=C(\C)C=O)cc1-2.C=O.CCC.CCc1ccccc1.Cc1cc2ccccc2cc1C.Cc1ccccc1
InChIInChI=1S/C25H26O.C12H12.C8H10.C7H8.C3H8.CH2O/c1-6-17(2)7-8-19-9-11-21-22-14-20(13-18(3)16-26)10-12-23(22)25(4,5)24(21)15-19;1-9-7-11-5-3-4-6-12(11)8-10(9)2;1-2-8-6-4-3-5-7-8;1-7-5-3-2-4-6-7;1-3-2;1-2/h6-16H,1-5H3;3-8H,1-2H3;3-7H,2H2,1H3;2-6H,1H3;3H2,1-2H3;1H2/b8-7-,17-6-,18-13+;;;;;
InChIKeyLKBGQOOXSKPTKH-OVDALZGYSA-N
XLogP15.51
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.14
LogP ≤ 515.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[9,9-dimethyl-7-[(1Z,3Z)-3-methylpenta-1,3-dienyl]fluoren-3-yl]-2-methylprop-2-enal
CID 144597281
3-(9,9-dimethylfluoren-2-yl)prop-2-enoic acid
CID 169461084
ethane;1-ethyl-4-phenylbenzene;2,6,6,8,12,12-hexamethylindeno[1,2-b]fluorene;1-methyl-4-phenylbenzene;toluene;2,9,9-trimethylfluorene
CID 143843948
4-(9,9-dimethylfluoren-2-yl)but-3-enamide
CID 170798912
9,9-dimethyl-7-[(E)-2-[4-(4-methyl-N-naphthalen-2-ylanilino)phenyl]ethenyl]-N,N-diphenylfluoren-2-amine
CID 89067733
7-[(E)-2-[9,9-dimethyl-7-(N-(4-methylphenyl)anilino)fluoren-2-yl]ethenyl]-9,9-dimethyl-N,N-diphenylfluoren-2-amine
CID 89074728
N-(3,5-dimethylphenyl)-9,9-dimethyl-N-naphthalen-2-yl-7-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]fluoren-2-amine
CID 89067686
4-(9,9-dimethylfluoren-2-yl)but-3-enenitrile
CID 170800688
9,9-dimethyl-2-naphthalen-2-yl-7-[6-(2-phenylethenyl)naphthalen-2-yl]fluorene
CID 72533469
hexakis(9,9-dimethylfluorene);ethylbenzene;bis(1-ethylnaphthalene);2-ethylnaphthalene;methanol;2-methylnaphthalene;naphthalene
CID 162050145
7-[(E)-2-[9,9-dimethyl-7-(N-(3-methylphenyl)anilino)fluoren-2-yl]ethenyl]-9,9-dimethyl-N-(3-methylphenyl)-N-phenylfluoren-2-amine
CID 89074664
7-[2-[9,9-dimethyl-7-(3-methyl-N-(3-methylphenyl)anilino)fluoren-2-yl]ethenyl]-9,9-dimethyl-N,N-diphenylfluoren-2-amine
CID 90878487

Frequently Asked Questions

What is the IUPAC name of (E)-3-[9,9-dimethyl-7-[(1Z,3Z)-3-methylpenta-1,3-dienyl]fluoren-3-yl]-2-methylprop-2-enal;2,3-dimethylnaphthalene;ethylbenzene;formaldehyde;propane;toluene?
The IUPAC name of (E)-3-[9,9-dimethyl-7-[(1Z,3Z)-3-methylpenta-1,3-dienyl]fluoren-3-yl]-2-methylprop-2-enal;2,3-dimethylnaphthalene;ethylbenzene;formaldehyde;propane;toluene (CID 144597280) is (E)-3-[9,9-dimethyl-7-[(1Z,3Z)-3-methylpenta-1,3-dienyl]fluoren-3-yl]-2-methylprop-2-enal;2,3-dimethylnaphthalene;ethylbenzene;formaldehyde;propane;toluene.
What is the SMILES notation for (E)-3-[9,9-dimethyl-7-[(1Z,3Z)-3-methylpenta-1,3-dienyl]fluoren-3-yl]-2-methylprop-2-enal;2,3-dimethylnaphthalene;ethylbenzene;formaldehyde;propane;toluene?
The canonical SMILES for (E)-3-[9,9-dimethyl-7-[(1Z,3Z)-3-methylpenta-1,3-dienyl]fluoren-3-yl]-2-methylprop-2-enal;2,3-dimethylnaphthalene;ethylbenzene;formaldehyde;propane;toluene is C/C=C(C)\C=C/c1ccc2c(c1)C(C)(C)c1ccc(/C=C(\C)C=O)cc1-2.C=O.CCC.CCc1ccccc1.Cc1cc2ccccc2cc1C.Cc1ccccc1.
What is the InChIKey of (E)-3-[9,9-dimethyl-7-[(1Z,3Z)-3-methylpenta-1,3-dienyl]fluoren-3-yl]-2-methylprop-2-enal;2,3-dimethylnaphthalene;ethylbenzene;formaldehyde;propane;toluene?
The InChIKey is LKBGQOOXSKPTKH-OVDALZGYSA-N. The full InChI is InChI=1S/C25H26O.C12H12.C8H10.C7H8.C3H8.CH2O/c1-6-17(2)7-8-19-9-11-21-22-14-20(13-18(3)16-26)10-12-23(22)25(4,5)24(21)15-19;1-9-7-11-5-3-4-6-12(11)8-10(9)2;1-2-8-6-4-3-5-7-8;1-7-5-3-2-4-6-7;1-3-2;1-2/h6-16H,1-5H3;3-8H,1-2H3;3-7H,2H2,1H3;2-6H,1H3;3H2,1-2H3;1H2/b8-7-,17-6-,18-13+;;;;;.
What are the key properties of (E)-3-[9,9-dimethyl-7-[(1Z,3Z)-3-methylpenta-1,3-dienyl]fluoren-3-yl]-2-methylprop-2-enal;2,3-dimethylnaphthalene;ethylbenzene;formaldehyde;propane;toluene?
(E)-3-[9,9-dimethyl-7-[(1Z,3Z)-3-methylpenta-1,3-dienyl]fluoren-3-yl]-2-methylprop-2-enal;2,3-dimethylnaphthalene;ethylbenzene;formaldehyde;propane;toluene has a molecular weight of 771.14 g/mol, XLogP of 15.51, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[9,9-dimethyl-7-[(1Z,3Z)-3-methylpenta-1,3-dienyl]fluoren-3-yl]-2-methylprop-2-enal;2,3-dimethylnaphthalene;ethylbenzene;formaldehyde;propane;toluene is sourced from PubChem (CID 144597280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).