4-tert-butyl-3-(2-ethylphenyl)-1H-naphthalen-2-one;4-tert-butyl-3-(2-methylphenyl)-1H-naphthalen-2-one;diiodomethane;ethane;iodoform

C53H73I5O2 — CID 157389438

IUPAC4-tert-butyl-3-(2-ethylphenyl)-1H-naphthalen-2-one;4-tert-butyl-3-(2-methylphenyl)-1H-naphthalen-2-one;diiodomethane;ethane;iodoform
SMILESCC.CC.CC.CC.CCc1ccccc1C1=C(C(C)(C)C)c2ccccc2CC1=O.Cc1ccccc1C1=C(C(C)(C)C)c2ccccc2CC1=O.IC(I)I.ICI
InChIInChI=1S/C22H24O.C21H22O.4C2H6.CHI3.CH2I2/c1-5-15-10-6-8-12-17(15)20-19(23)14-16-11-7-9-13-18(16)21(20)22(2,3)4;1-14-9-5-7-11-16(14)19-18(22)13-15-10-6-8-12-17(15)20(19)21(2,3)4;4*1-2;2-1(3)4;2-1-3/h6-13H,5,14H2,1-4H3;5-12H,13H2,1-4H3;4*1-2H3;1H;1H2
InChIKeyBLVCRZPVXSPXKD-UHFFFAOYSA-N
MW1376.68 g/mol
LogP18.90
Rot. Bonds3

About 4-tert-butyl-3-(2-ethylphenyl)-1H-naphthalen-2-one;4-tert-butyl-3-(2-methylphenyl)-1H-naphthalen-2-one;diiodomethane;ethane;iodoform

4-tert-butyl-3-(2-ethylphenyl)-1H-naphthalen-2-one;4-tert-butyl-3-(2-methylphenyl)-1H-naphthalen-2-one;diiodomethane;ethane;iodoform (PubChem CID 157389438) has the molecular formula C53H73I5O2 and a molecular weight of 1376.68 g/mol. Its IUPAC name is 4-tert-butyl-3-(2-ethylphenyl)-1H-naphthalen-2-one;4-tert-butyl-3-(2-methylphenyl)-1H-naphthalen-2-one;diiodomethane;ethane;iodoform.

Molecular Properties

Compound Name4-tert-butyl-3-(2-ethylphenyl)-1H-naphthalen-2-one;4-tert-butyl-3-(2-methylphenyl)-1H-naphthalen-2-one;diiodomethane;ethane;iodoform
PubChem CID157389438
Molecular FormulaC53H73I5O2
Molecular Weight1376.68 g/mol
Exact Mass1376.08
IUPAC Name4-tert-butyl-3-(2-ethylphenyl)-1H-naphthalen-2-one;4-tert-butyl-3-(2-methylphenyl)-1H-naphthalen-2-one;diiodomethane;ethane;iodoform
SMILESCC.CC.CC.CC.CCc1ccccc1C1=C(C(C)(C)C)c2ccccc2CC1=O.Cc1ccccc1C1=C(C(C)(C)C)c2ccccc2CC1=O.IC(I)I.ICI
InChIInChI=1S/C22H24O.C21H22O.4C2H6.CHI3.CH2I2/c1-5-15-10-6-8-12-17(15)20-19(23)14-16-11-7-9-13-18(16)21(20)22(2,3)4;1-14-9-5-7-11-16(14)19-18(22)13-15-10-6-8-12-17(15)20(19)21(2,3)4;4*1-2;2-1(3)4;2-1-3/h6-13H,5,14H2,1-4H3;5-12H,13H2,1-4H3;4*1-2H3;1H;1H2
InChIKeyBLVCRZPVXSPXKD-UHFFFAOYSA-N
XLogP18.90
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001376.68
LogP ≤ 518.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-3-(2-methylphenyl)-1H-naphthalen-2-one
CID 21051927
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CID 91187219
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CID 167686584
2-methyl-3-[2-(2-methyl-3H-inden-1-yl)propan-2-yl]-1H-indene
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2-(2-ethylphenyl)-5-(2-methylphenyl)-4H-imidazole
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2,3-ditert-butyl-10H-anthracen-9-one
CID 58769690
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CID 163817575
1-(2,4-dimethylcyclopenta-1,3-dien-1-yl)-2-ethylbenzene
CID 23015065
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CID 165046421
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CID 71020589
benzene;1,2-diethylbenzene;1,2-xylene
CID 174742983
butane;ethane;1-ethyl-2-methylbenzene;methane
CID 144514138

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-(2-ethylphenyl)-1H-naphthalen-2-one;4-tert-butyl-3-(2-methylphenyl)-1H-naphthalen-2-one;diiodomethane;ethane;iodoform?
The IUPAC name of 4-tert-butyl-3-(2-ethylphenyl)-1H-naphthalen-2-one;4-tert-butyl-3-(2-methylphenyl)-1H-naphthalen-2-one;diiodomethane;ethane;iodoform (CID 157389438) is 4-tert-butyl-3-(2-ethylphenyl)-1H-naphthalen-2-one;4-tert-butyl-3-(2-methylphenyl)-1H-naphthalen-2-one;diiodomethane;ethane;iodoform.
What is the SMILES notation for 4-tert-butyl-3-(2-ethylphenyl)-1H-naphthalen-2-one;4-tert-butyl-3-(2-methylphenyl)-1H-naphthalen-2-one;diiodomethane;ethane;iodoform?
The canonical SMILES for 4-tert-butyl-3-(2-ethylphenyl)-1H-naphthalen-2-one;4-tert-butyl-3-(2-methylphenyl)-1H-naphthalen-2-one;diiodomethane;ethane;iodoform is CC.CC.CC.CC.CCc1ccccc1C1=C(C(C)(C)C)c2ccccc2CC1=O.Cc1ccccc1C1=C(C(C)(C)C)c2ccccc2CC1=O.IC(I)I.ICI.
What is the InChIKey of 4-tert-butyl-3-(2-ethylphenyl)-1H-naphthalen-2-one;4-tert-butyl-3-(2-methylphenyl)-1H-naphthalen-2-one;diiodomethane;ethane;iodoform?
The InChIKey is BLVCRZPVXSPXKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O.C21H22O.4C2H6.CHI3.CH2I2/c1-5-15-10-6-8-12-17(15)20-19(23)14-16-11-7-9-13-18(16)21(20)22(2,3)4;1-14-9-5-7-11-16(14)19-18(22)13-15-10-6-8-12-17(15)20(19)21(2,3)4;4*1-2;2-1(3)4;2-1-3/h6-13H,5,14H2,1-4H3;5-12H,13H2,1-4H3;4*1-2H3;1H;1H2.
What are the key properties of 4-tert-butyl-3-(2-ethylphenyl)-1H-naphthalen-2-one;4-tert-butyl-3-(2-methylphenyl)-1H-naphthalen-2-one;diiodomethane;ethane;iodoform?
4-tert-butyl-3-(2-ethylphenyl)-1H-naphthalen-2-one;4-tert-butyl-3-(2-methylphenyl)-1H-naphthalen-2-one;diiodomethane;ethane;iodoform has a molecular weight of 1376.68 g/mol, XLogP of 18.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-(2-ethylphenyl)-1H-naphthalen-2-one;4-tert-butyl-3-(2-methylphenyl)-1H-naphthalen-2-one;diiodomethane;ethane;iodoform is sourced from PubChem (CID 157389438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).