1-ethyldibenzofuran;2-methylnaphthalene;4-propan-2-ylbenzonitrile;5,7,7,9-tetramethylbenzo[c]fluorene;toluene

C63H61NO — CID 144613063

IUPAC1-ethyldibenzofuran;2-methylnaphthalene;4-propan-2-ylbenzonitrile;5,7,7,9-tetramethylbenzo[c]fluorene;toluene
SMILESCC(C)c1ccc(C#N)cc1.CCc1cccc2oc3ccccc3c12.Cc1ccc2c(c1)C(C)(C)c1cc(C)c3ccccc3c1-2.Cc1ccc2ccccc2c1.Cc1ccccc1
InChIInChI=1S/C21H20.C14H12O.C11H10.C10H11N.C7H8/c1-13-9-10-17-18(11-13)21(3,4)19-12-14(2)15-7-5-6-8-16(15)20(17)19;1-2-10-6-5-9-13-14(10)11-7-3-4-8-12(11)15-13;1-9-6-7-10-4-2-3-5-11(10)8-9;1-8(2)10-5-3-9(7-11)4-6-10;1-7-5-3-2-4-6-7/h5-12H,1-4H3;3-9H,2H2,1H3;2-8H,1H3;3-6,8H,1-2H3;2-6H,1H3
InChIKeyVXVPVIJVYYKIOH-UHFFFAOYSA-N
MW848.19 g/mol
LogP17.74
Rot. Bonds2

About 1-ethyldibenzofuran;2-methylnaphthalene;4-propan-2-ylbenzonitrile;5,7,7,9-tetramethylbenzo[c]fluorene;toluene

1-ethyldibenzofuran;2-methylnaphthalene;4-propan-2-ylbenzonitrile;5,7,7,9-tetramethylbenzo[c]fluorene;toluene (PubChem CID 144613063) has the molecular formula C63H61NO and a molecular weight of 848.19 g/mol. Its IUPAC name is 1-ethyldibenzofuran;2-methylnaphthalene;4-propan-2-ylbenzonitrile;5,7,7,9-tetramethylbenzo[c]fluorene;toluene.

Molecular Properties

Compound Name1-ethyldibenzofuran;2-methylnaphthalene;4-propan-2-ylbenzonitrile;5,7,7,9-tetramethylbenzo[c]fluorene;toluene
PubChem CID144613063
Molecular FormulaC63H61NO
Molecular Weight848.19 g/mol
Exact Mass847.48
IUPAC Name1-ethyldibenzofuran;2-methylnaphthalene;4-propan-2-ylbenzonitrile;5,7,7,9-tetramethylbenzo[c]fluorene;toluene
SMILESCC(C)c1ccc(C#N)cc1.CCc1cccc2oc3ccccc3c12.Cc1ccc2c(c1)C(C)(C)c1cc(C)c3ccccc3c1-2.Cc1ccc2ccccc2c1.Cc1ccccc1
InChIInChI=1S/C21H20.C14H12O.C11H10.C10H11N.C7H8/c1-13-9-10-17-18(11-13)21(3,4)19-12-14(2)15-7-5-6-8-16(15)20(17)19;1-2-10-6-5-9-13-14(10)11-7-3-4-8-12(11)15-13;1-9-6-7-10-4-2-3-5-11(10)8-9;1-8(2)10-5-3-9(7-11)4-6-10;1-7-5-3-2-4-6-7/h5-12H,1-4H3;3-9H,2H2,1H3;2-8H,1H3;3-6,8H,1-2H3;2-6H,1H3
InChIKeyVXVPVIJVYYKIOH-UHFFFAOYSA-N
XLogP17.74
TPSA36.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500848.19
LogP ≤ 517.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3-ethylphenyl)-methylphosphane;1-methyl-3-phenylbenzene;2-propan-2-yldibenzofuran;5,7,7,9-tetramethylbenzo[c]fluorene;1,3,5-trimethylbenzene
CID 144613287
1,2-diethyl-3-(2-methylphenyl)benzene;1-(2-methylphenyl)-2,3-di(propan-2-yl)benzene;5,7,7,9-tetramethylbenzo[c]fluorene;toluene;1,3-xylene
CID 144613457
5,7,7,9-tetramethylbenzo[c]fluorene
CID 59595492
2,3-bis(ethenyl)-5-methyl-1-benzofuran;1-ethyl-2-(2-methylphenyl)benzene;5,7,7,9-tetramethylbenzo[c]fluorene;toluene
CID 144613327
5-(3,5-dimethylphenyl)-7,7,9-trimethylbenzo[c]fluorene;ethane;2-methyl-1-(2-methylphenyl)-4-propan-2-ylbenzene;toluene
CID 144614242
2,4-diphenyl-6-(5,7,7-trimethylbenzo[g]fluoren-9-yl)-1,3,5-triazine
CID 169290945
4-[N-(9,9-dimethyl-7-phenylfluoren-2-yl)-4-(4-naphtho[2,1-b][1]benzofuran-10-ylphenyl)anilino]benzonitrile
CID 67964681
1-[10-(7,7-dimethylbenzo[g]fluoren-9-yl)anthracen-9-yl]dibenzofuran;1-[10-(6-naphthalen-2-ylnaphthalen-1-yl)anthracen-9-yl]dibenzofuran;1-[10-[6-(3-phenylphenyl)naphthalen-1-yl]anthracen-9-yl]dibenzofuran
CID 165057953
5-N-dibenzofuran-1-yl-7,7-dimethyl-9-N-(3-methylphenyl)-5-N,9-N-diphenylbenzo[c]fluorene-5,9-diamine
CID 90128722
2,3-bis(ethenyl)-5-propan-2-yl-1-benzothiophene;1-ethyl-4-[(3E)-hexa-1,3,5-trien-3-yl]-2-(2-methyl-5-phenylphenyl)benzene;5,7,7,9-tetramethylbenzo[c]fluorene;toluene
CID 144614635
5-N'-[4-[1-[9-(N-[7'-(N-dibenzofuran-1-yl-3-methylanilino)-9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl]-3-methylanilino)dibenzofuran-4-yl]propan-2-yl]phenyl]-9,9-dimethyl-5-N',9-N'-bis(3-phenylphenyl)-9-N'-(4-propan-2-ylphenyl)spiro[anthracene-10,7'-benzo[c]fluorene]-5',9'-diamine
CID 167178382
2-(14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl)-4-(4-naphthalen-2-ylphenyl)-6-phenyl-1,3,5-triazine
CID 158811091

Frequently Asked Questions

What is the IUPAC name of 1-ethyldibenzofuran;2-methylnaphthalene;4-propan-2-ylbenzonitrile;5,7,7,9-tetramethylbenzo[c]fluorene;toluene?
The IUPAC name of 1-ethyldibenzofuran;2-methylnaphthalene;4-propan-2-ylbenzonitrile;5,7,7,9-tetramethylbenzo[c]fluorene;toluene (CID 144613063) is 1-ethyldibenzofuran;2-methylnaphthalene;4-propan-2-ylbenzonitrile;5,7,7,9-tetramethylbenzo[c]fluorene;toluene.
What is the SMILES notation for 1-ethyldibenzofuran;2-methylnaphthalene;4-propan-2-ylbenzonitrile;5,7,7,9-tetramethylbenzo[c]fluorene;toluene?
The canonical SMILES for 1-ethyldibenzofuran;2-methylnaphthalene;4-propan-2-ylbenzonitrile;5,7,7,9-tetramethylbenzo[c]fluorene;toluene is CC(C)c1ccc(C#N)cc1.CCc1cccc2oc3ccccc3c12.Cc1ccc2c(c1)C(C)(C)c1cc(C)c3ccccc3c1-2.Cc1ccc2ccccc2c1.Cc1ccccc1.
What is the InChIKey of 1-ethyldibenzofuran;2-methylnaphthalene;4-propan-2-ylbenzonitrile;5,7,7,9-tetramethylbenzo[c]fluorene;toluene?
The InChIKey is VXVPVIJVYYKIOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20.C14H12O.C11H10.C10H11N.C7H8/c1-13-9-10-17-18(11-13)21(3,4)19-12-14(2)15-7-5-6-8-16(15)20(17)19;1-2-10-6-5-9-13-14(10)11-7-3-4-8-12(11)15-13;1-9-6-7-10-4-2-3-5-11(10)8-9;1-8(2)10-5-3-9(7-11)4-6-10;1-7-5-3-2-4-6-7/h5-12H,1-4H3;3-9H,2H2,1H3;2-8H,1H3;3-6,8H,1-2H3;2-6H,1H3.
What are the key properties of 1-ethyldibenzofuran;2-methylnaphthalene;4-propan-2-ylbenzonitrile;5,7,7,9-tetramethylbenzo[c]fluorene;toluene?
1-ethyldibenzofuran;2-methylnaphthalene;4-propan-2-ylbenzonitrile;5,7,7,9-tetramethylbenzo[c]fluorene;toluene has a molecular weight of 848.19 g/mol, XLogP of 17.74, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyldibenzofuran;2-methylnaphthalene;4-propan-2-ylbenzonitrile;5,7,7,9-tetramethylbenzo[c]fluorene;toluene is sourced from PubChem (CID 144613063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).