1-cyclohexyl-4-methylbenzene;1-methyl-4-nitrobenzene;2-(4-methylphenyl)naphthalene;1-(4-methylphenyl)piperidine;naphthalen-2-ol;phenol;4-phenoxyphenol

C77H80N2O6 — CID 158368751

IUPAC1-cyclohexyl-4-methylbenzene;1-methyl-4-nitrobenzene;2-(4-methylphenyl)naphthalene;1-(4-methylphenyl)piperidine;naphthalen-2-ol;phenol;4-phenoxyphenol
SMILESCc1ccc(-c2ccc3ccccc3c2)cc1.Cc1ccc(C2CCCCC2)cc1.Cc1ccc(N2CCCCC2)cc1.Cc1ccc([N+](=O)[O-])cc1.Oc1ccc(Oc2ccccc2)cc1.Oc1ccc2ccccc2c1.Oc1ccccc1
InChIInChI=1S/C17H14.C13H18.C12H17N.C12H10O2.C10H8O.C7H7NO2.C6H6O/c1-13-6-8-15(9-7-13)17-11-10-14-4-2-3-5-16(14)12-17;1-11-7-9-13(10-8-11)12-5-3-2-4-6-12;1-11-5-7-12(8-6-11)13-9-3-2-4-10-13;13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11;11-10-6-5-8-3-1-2-4-9(8)7-10;1-6-2-4-7(5-3-6)8(9)10;7-6-4-2-1-3-5-6/h2-12H,1H3;7-10,12H,2-6H2,1H3;5-8H,2-4,9-10H2,1H3;1-9,13H;1-7,11H;2-5H,1H3;1-5,7H
InChIKeyGUISNWKYZOFVTH-UHFFFAOYSA-N
MW1129.50 g/mol
LogP20.87
Rot. Bonds6

About 1-cyclohexyl-4-methylbenzene;1-methyl-4-nitrobenzene;2-(4-methylphenyl)naphthalene;1-(4-methylphenyl)piperidine;naphthalen-2-ol;phenol;4-phenoxyphenol

1-cyclohexyl-4-methylbenzene;1-methyl-4-nitrobenzene;2-(4-methylphenyl)naphthalene;1-(4-methylphenyl)piperidine;naphthalen-2-ol;phenol;4-phenoxyphenol (PubChem CID 158368751) has the molecular formula C77H80N2O6 and a molecular weight of 1129.50 g/mol. Its IUPAC name is 1-cyclohexyl-4-methylbenzene;1-methyl-4-nitrobenzene;2-(4-methylphenyl)naphthalene;1-(4-methylphenyl)piperidine;naphthalen-2-ol;phenol;4-phenoxyphenol.

Molecular Properties

Compound Name1-cyclohexyl-4-methylbenzene;1-methyl-4-nitrobenzene;2-(4-methylphenyl)naphthalene;1-(4-methylphenyl)piperidine;naphthalen-2-ol;phenol;4-phenoxyphenol
PubChem CID158368751
Molecular FormulaC77H80N2O6
Molecular Weight1129.50 g/mol
Exact Mass1128.60
IUPAC Name1-cyclohexyl-4-methylbenzene;1-methyl-4-nitrobenzene;2-(4-methylphenyl)naphthalene;1-(4-methylphenyl)piperidine;naphthalen-2-ol;phenol;4-phenoxyphenol
SMILESCc1ccc(-c2ccc3ccccc3c2)cc1.Cc1ccc(C2CCCCC2)cc1.Cc1ccc(N2CCCCC2)cc1.Cc1ccc([N+](=O)[O-])cc1.Oc1ccc(Oc2ccccc2)cc1.Oc1ccc2ccccc2c1.Oc1ccccc1
InChIInChI=1S/C17H14.C13H18.C12H17N.C12H10O2.C10H8O.C7H7NO2.C6H6O/c1-13-6-8-15(9-7-13)17-11-10-14-4-2-3-5-16(14)12-17;1-11-7-9-13(10-8-11)12-5-3-2-4-6-12;1-11-5-7-12(8-6-11)13-9-3-2-4-10-13;13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11;11-10-6-5-8-3-1-2-4-9(8)7-10;1-6-2-4-7(5-3-6)8(9)10;7-6-4-2-1-3-5-6/h2-12H,1H3;7-10,12H,2-6H2,1H3;5-8H,2-4,9-10H2,1H3;1-9,13H;1-7,11H;2-5H,1H3;1-5,7H
InChIKeyGUISNWKYZOFVTH-UHFFFAOYSA-N
XLogP20.87
TPSA116.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001129.50
LogP ≤ 520.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-4-methylbenzene;1-methyl-4-nitrobenzene;2-(4-methylphenyl)naphthalene;1-(4-methylphenyl)piperidine;naphthalen-2-ol;phenol;4-phenoxyphenol?
The IUPAC name of 1-cyclohexyl-4-methylbenzene;1-methyl-4-nitrobenzene;2-(4-methylphenyl)naphthalene;1-(4-methylphenyl)piperidine;naphthalen-2-ol;phenol;4-phenoxyphenol (CID 158368751) is 1-cyclohexyl-4-methylbenzene;1-methyl-4-nitrobenzene;2-(4-methylphenyl)naphthalene;1-(4-methylphenyl)piperidine;naphthalen-2-ol;phenol;4-phenoxyphenol.
What is the SMILES notation for 1-cyclohexyl-4-methylbenzene;1-methyl-4-nitrobenzene;2-(4-methylphenyl)naphthalene;1-(4-methylphenyl)piperidine;naphthalen-2-ol;phenol;4-phenoxyphenol?
The canonical SMILES for 1-cyclohexyl-4-methylbenzene;1-methyl-4-nitrobenzene;2-(4-methylphenyl)naphthalene;1-(4-methylphenyl)piperidine;naphthalen-2-ol;phenol;4-phenoxyphenol is Cc1ccc(-c2ccc3ccccc3c2)cc1.Cc1ccc(C2CCCCC2)cc1.Cc1ccc(N2CCCCC2)cc1.Cc1ccc([N+](=O)[O-])cc1.Oc1ccc(Oc2ccccc2)cc1.Oc1ccc2ccccc2c1.Oc1ccccc1.
What is the InChIKey of 1-cyclohexyl-4-methylbenzene;1-methyl-4-nitrobenzene;2-(4-methylphenyl)naphthalene;1-(4-methylphenyl)piperidine;naphthalen-2-ol;phenol;4-phenoxyphenol?
The InChIKey is GUISNWKYZOFVTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14.C13H18.C12H17N.C12H10O2.C10H8O.C7H7NO2.C6H6O/c1-13-6-8-15(9-7-13)17-11-10-14-4-2-3-5-16(14)12-17;1-11-7-9-13(10-8-11)12-5-3-2-4-6-12;1-11-5-7-12(8-6-11)13-9-3-2-4-10-13;13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11;11-10-6-5-8-3-1-2-4-9(8)7-10;1-6-2-4-7(5-3-6)8(9)10;7-6-4-2-1-3-5-6/h2-12H,1H3;7-10,12H,2-6H2,1H3;5-8H,2-4,9-10H2,1H3;1-9,13H;1-7,11H;2-5H,1H3;1-5,7H.
What are the key properties of 1-cyclohexyl-4-methylbenzene;1-methyl-4-nitrobenzene;2-(4-methylphenyl)naphthalene;1-(4-methylphenyl)piperidine;naphthalen-2-ol;phenol;4-phenoxyphenol?
1-cyclohexyl-4-methylbenzene;1-methyl-4-nitrobenzene;2-(4-methylphenyl)naphthalene;1-(4-methylphenyl)piperidine;naphthalen-2-ol;phenol;4-phenoxyphenol has a molecular weight of 1129.50 g/mol, XLogP of 20.87, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-4-methylbenzene;1-methyl-4-nitrobenzene;2-(4-methylphenyl)naphthalene;1-(4-methylphenyl)piperidine;naphthalen-2-ol;phenol;4-phenoxyphenol is sourced from PubChem (CID 158368751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).