2,6-bis(2-phenylpropan-2-yl)aniline;1-iodo-2-nitrobenzene;N-(2-nitrophenyl)-2,6-bis(2-phenylpropan-2-yl)aniline

C60H61IN4O4 — CID 164996857

IUPAC2,6-bis(2-phenylpropan-2-yl)aniline;1-iodo-2-nitrobenzene;N-(2-nitrophenyl)-2,6-bis(2-phenylpropan-2-yl)aniline
SMILESCC(C)(c1ccccc1)c1cccc(C(C)(C)c2ccccc2)c1N.CC(C)(c1ccccc1)c1cccc(C(C)(C)c2ccccc2)c1Nc1ccccc1[N+](=O)[O-].O=[N+]([O-])c1ccccc1I
InChIInChI=1S/C30H30N2O2.C24H27N.C6H4INO2/c1-29(2,22-14-7-5-8-15-22)24-18-13-19-25(30(3,4)23-16-9-6-10-17-23)28(24)31-26-20-11-12-21-27(26)32(33)34;1-23(2,18-12-7-5-8-13-18)20-16-11-17-21(22(20)25)24(3,4)19-14-9-6-10-15-19;7-5-3-1-2-4-6(5)8(9)10/h5-21,31H,1-4H3;5-17H,25H2,1-4H3;1-4H
InChIKeyHREAFBCNPPUPRD-UHFFFAOYSA-N
MW1029.08 g/mol
LogP16.11
Rot. Bonds12

About 2,6-bis(2-phenylpropan-2-yl)aniline;1-iodo-2-nitrobenzene;N-(2-nitrophenyl)-2,6-bis(2-phenylpropan-2-yl)aniline

2,6-bis(2-phenylpropan-2-yl)aniline;1-iodo-2-nitrobenzene;N-(2-nitrophenyl)-2,6-bis(2-phenylpropan-2-yl)aniline (PubChem CID 164996857) has the molecular formula C60H61IN4O4 and a molecular weight of 1029.08 g/mol. Its IUPAC name is 2,6-bis(2-phenylpropan-2-yl)aniline;1-iodo-2-nitrobenzene;N-(2-nitrophenyl)-2,6-bis(2-phenylpropan-2-yl)aniline.

Molecular Properties

Compound Name2,6-bis(2-phenylpropan-2-yl)aniline;1-iodo-2-nitrobenzene;N-(2-nitrophenyl)-2,6-bis(2-phenylpropan-2-yl)aniline
PubChem CID164996857
Molecular FormulaC60H61IN4O4
Molecular Weight1029.08 g/mol
Exact Mass1028.37
IUPAC Name2,6-bis(2-phenylpropan-2-yl)aniline;1-iodo-2-nitrobenzene;N-(2-nitrophenyl)-2,6-bis(2-phenylpropan-2-yl)aniline
SMILESCC(C)(c1ccccc1)c1cccc(C(C)(C)c2ccccc2)c1N.CC(C)(c1ccccc1)c1cccc(C(C)(C)c2ccccc2)c1Nc1ccccc1[N+](=O)[O-].O=[N+]([O-])c1ccccc1I
InChIInChI=1S/C30H30N2O2.C24H27N.C6H4INO2/c1-29(2,22-14-7-5-8-15-22)24-18-13-19-25(30(3,4)23-16-9-6-10-17-23)28(24)31-26-20-11-12-21-27(26)32(33)34;1-23(2,18-12-7-5-8-13-18)20-16-11-17-21(22(20)25)24(3,4)19-14-9-6-10-15-19;7-5-3-1-2-4-6(5)8(9)10/h5-21,31H,1-4H3;5-17H,25H2,1-4H3;1-4H
InChIKeyHREAFBCNPPUPRD-UHFFFAOYSA-N
XLogP16.11
TPSA124.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001029.08
LogP ≤ 516.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-nitrophenyl)-2,6-bis(2-phenylpropan-2-yl)aniline
CID 164794986
4-tert-butyl-N-(2-nitrophenyl)-2,6-diphenylaniline
CID 164786582
2,6-dibromo-4-tert-butyl-N-(2-nitrophenyl)aniline
CID 170690718
N-(2-nitrophenyl)-2-phenyl-6-(4-phenylphenyl)aniline
CID 177082964
2-bromo-4-tert-butyl-6-chloro-N-(2-nitrophenyl)aniline
CID 170838262
3-fluoro-2-methyl-N-(2-nitrophenyl)aniline
CID 68895859
2-[3,5-bis(trideuteriomethyl)phenyl]-6-(4-tert-butylphenyl)-N-(2-nitrophenyl)aniline
CID 177078220
4-methyl-1-N-(2-nitrophenyl)benzene-1,2-diamine
CID 89316368
carbamic acid;N-methyl-2-nitroaniline
CID 175546963
2-iodo-N-(2-nitrophenyl)sulfanylaniline
CID 91134884
4-N-[2,3-bis(2-phenylpropan-2-yl)phenyl]benzene-1,4-diamine
CID 71331572
N-[2-methyl-1-(2-nitroanilino)propan-2-yl]methanesulfonamide
CID 63858648

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(2-phenylpropan-2-yl)aniline;1-iodo-2-nitrobenzene;N-(2-nitrophenyl)-2,6-bis(2-phenylpropan-2-yl)aniline?
The IUPAC name of 2,6-bis(2-phenylpropan-2-yl)aniline;1-iodo-2-nitrobenzene;N-(2-nitrophenyl)-2,6-bis(2-phenylpropan-2-yl)aniline (CID 164996857) is 2,6-bis(2-phenylpropan-2-yl)aniline;1-iodo-2-nitrobenzene;N-(2-nitrophenyl)-2,6-bis(2-phenylpropan-2-yl)aniline.
What is the SMILES notation for 2,6-bis(2-phenylpropan-2-yl)aniline;1-iodo-2-nitrobenzene;N-(2-nitrophenyl)-2,6-bis(2-phenylpropan-2-yl)aniline?
The canonical SMILES for 2,6-bis(2-phenylpropan-2-yl)aniline;1-iodo-2-nitrobenzene;N-(2-nitrophenyl)-2,6-bis(2-phenylpropan-2-yl)aniline is CC(C)(c1ccccc1)c1cccc(C(C)(C)c2ccccc2)c1N.CC(C)(c1ccccc1)c1cccc(C(C)(C)c2ccccc2)c1Nc1ccccc1[N+](=O)[O-].O=[N+]([O-])c1ccccc1I.
What is the InChIKey of 2,6-bis(2-phenylpropan-2-yl)aniline;1-iodo-2-nitrobenzene;N-(2-nitrophenyl)-2,6-bis(2-phenylpropan-2-yl)aniline?
The InChIKey is HREAFBCNPPUPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O2.C24H27N.C6H4INO2/c1-29(2,22-14-7-5-8-15-22)24-18-13-19-25(30(3,4)23-16-9-6-10-17-23)28(24)31-26-20-11-12-21-27(26)32(33)34;1-23(2,18-12-7-5-8-13-18)20-16-11-17-21(22(20)25)24(3,4)19-14-9-6-10-15-19;7-5-3-1-2-4-6(5)8(9)10/h5-21,31H,1-4H3;5-17H,25H2,1-4H3;1-4H.
What are the key properties of 2,6-bis(2-phenylpropan-2-yl)aniline;1-iodo-2-nitrobenzene;N-(2-nitrophenyl)-2,6-bis(2-phenylpropan-2-yl)aniline?
2,6-bis(2-phenylpropan-2-yl)aniline;1-iodo-2-nitrobenzene;N-(2-nitrophenyl)-2,6-bis(2-phenylpropan-2-yl)aniline has a molecular weight of 1029.08 g/mol, XLogP of 16.11, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(2-phenylpropan-2-yl)aniline;1-iodo-2-nitrobenzene;N-(2-nitrophenyl)-2,6-bis(2-phenylpropan-2-yl)aniline is sourced from PubChem (CID 164996857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).