bis(N-tert-butyl-3-(2,2-dimethylpropyl)aniline);N-[2-[4-(2,2-dimethylpropyl)phenyl]propan-2-yl]-2-methylpropan-2-amine;tetrakis(N-[1-[4-[1-(2,2-dimethylpropyl)pyrazol-4-yl]phenyl]ethyl]-2-methylpropan-2-amine);fluoromethane

C131H214F3N15 — CID 158531488

IUPACbis(N-tert-butyl-3-(2,2-dimethylpropyl)aniline);N-[2-[4-(2,2-dimethylpropyl)phenyl]propan-2-yl]-2-methylpropan-2-amine;tetrakis(N-[1-[4-[1-(2,2-dimethylpropyl)pyrazol-4-yl]phenyl]ethyl]-2-methylpropan-2-amine);fluoromethane
SMILESCC(C)(C)Cc1ccc(C(C)(C)NC(C)(C)C)cc1.CC(C)(C)Cc1cccc(NC(C)(C)C)c1.CC(C)(C)Cc1cccc(NC(C)(C)C)c1.CC(NC(C)(C)C)c1ccc(-c2cnn(CC(C)(C)C)c2)cc1.CC(NC(C)(C)C)c1ccc(-c2cnn(CC(C)(C)C)c2)cc1.CC(NC(C)(C)C)c1ccc(-c2cnn(CC(C)(C)C)c2)cc1.CC(NC(C)(C)C)c1ccc(-c2cnn(CC(C)(C)C)c2)cc1.CF.CF.CF
InChIInChI=1S/4C20H31N3.C18H31N.2C15H25N.3CH3F/c4*1-15(22-20(5,6)7)16-8-10-17(11-9-16)18-12-21-23(13-18)14-19(2,3)4;1-16(2,3)13-14-9-11-15(12-10-14)18(7,8)19-17(4,5)6;2*1-14(2,3)11-12-8-7-9-13(10-12)16-15(4,5)6;3*1-2/h4*8-13,15,22H,14H2,1-7H3;9-12,19H,13H2,1-8H3;2*7-10,16H,11H2,1-6H3;3*1H3
InChIKeyHNKSTWRFLXZGAA-UHFFFAOYSA-N
MW2056.25 g/mol
LogP35.81
Rot. Bonds23

About bis(N-tert-butyl-3-(2,2-dimethylpropyl)aniline);N-[2-[4-(2,2-dimethylpropyl)phenyl]propan-2-yl]-2-methylpropan-2-amine;tetrakis(N-[1-[4-[1-(2,2-dimethylpropyl)pyrazol-4-yl]phenyl]ethyl]-2-methylpropan-2-amine);fluoromethane

bis(N-tert-butyl-3-(2,2-dimethylpropyl)aniline);N-[2-[4-(2,2-dimethylpropyl)phenyl]propan-2-yl]-2-methylpropan-2-amine;tetrakis(N-[1-[4-[1-(2,2-dimethylpropyl)pyrazol-4-yl]phenyl]ethyl]-2-methylpropan-2-amine);fluoromethane (PubChem CID 158531488) has the molecular formula C131H214F3N15 and a molecular weight of 2056.25 g/mol. Its IUPAC name is bis(N-tert-butyl-3-(2,2-dimethylpropyl)aniline);N-[2-[4-(2,2-dimethylpropyl)phenyl]propan-2-yl]-2-methylpropan-2-amine;tetrakis(N-[1-[4-[1-(2,2-dimethylpropyl)pyrazol-4-yl]phenyl]ethyl]-2-methylpropan-2-amine);fluoromethane.

Molecular Properties

Compound Namebis(N-tert-butyl-3-(2,2-dimethylpropyl)aniline);N-[2-[4-(2,2-dimethylpropyl)phenyl]propan-2-yl]-2-methylpropan-2-amine;tetrakis(N-[1-[4-[1-(2,2-dimethylpropyl)pyrazol-4-yl]phenyl]ethyl]-2-methylpropan-2-amine);fluoromethane
PubChem CID158531488
Molecular FormulaC131H214F3N15
Molecular Weight2056.25 g/mol
Exact Mass2054.72
IUPAC Namebis(N-tert-butyl-3-(2,2-dimethylpropyl)aniline);N-[2-[4-(2,2-dimethylpropyl)phenyl]propan-2-yl]-2-methylpropan-2-amine;tetrakis(N-[1-[4-[1-(2,2-dimethylpropyl)pyrazol-4-yl]phenyl]ethyl]-2-methylpropan-2-amine);fluoromethane
SMILESCC(C)(C)Cc1ccc(C(C)(C)NC(C)(C)C)cc1.CC(C)(C)Cc1cccc(NC(C)(C)C)c1.CC(C)(C)Cc1cccc(NC(C)(C)C)c1.CC(NC(C)(C)C)c1ccc(-c2cnn(CC(C)(C)C)c2)cc1.CC(NC(C)(C)C)c1ccc(-c2cnn(CC(C)(C)C)c2)cc1.CC(NC(C)(C)C)c1ccc(-c2cnn(CC(C)(C)C)c2)cc1.CC(NC(C)(C)C)c1ccc(-c2cnn(CC(C)(C)C)c2)cc1.CF.CF.CF
InChIInChI=1S/4C20H31N3.C18H31N.2C15H25N.3CH3F/c4*1-15(22-20(5,6)7)16-8-10-17(11-9-16)18-12-21-23(13-18)14-19(2,3)4;1-16(2,3)13-14-9-11-15(12-10-14)18(7,8)19-17(4,5)6;2*1-14(2,3)11-12-8-7-9-13(10-12)16-15(4,5)6;3*1-2/h4*8-13,15,22H,14H2,1-7H3;9-12,19H,13H2,1-8H3;2*7-10,16H,11H2,1-6H3;3*1H3
InChIKeyHNKSTWRFLXZGAA-UHFFFAOYSA-N
XLogP35.81
TPSA155.49 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds23
Heavy Atoms149
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002056.25
LogP ≤ 535.81
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

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Frequently Asked Questions

What is the IUPAC name of bis(N-tert-butyl-3-(2,2-dimethylpropyl)aniline);N-[2-[4-(2,2-dimethylpropyl)phenyl]propan-2-yl]-2-methylpropan-2-amine;tetrakis(N-[1-[4-[1-(2,2-dimethylpropyl)pyrazol-4-yl]phenyl]ethyl]-2-methylpropan-2-amine);fluoromethane?
The IUPAC name of bis(N-tert-butyl-3-(2,2-dimethylpropyl)aniline);N-[2-[4-(2,2-dimethylpropyl)phenyl]propan-2-yl]-2-methylpropan-2-amine;tetrakis(N-[1-[4-[1-(2,2-dimethylpropyl)pyrazol-4-yl]phenyl]ethyl]-2-methylpropan-2-amine);fluoromethane (CID 158531488) is bis(N-tert-butyl-3-(2,2-dimethylpropyl)aniline);N-[2-[4-(2,2-dimethylpropyl)phenyl]propan-2-yl]-2-methylpropan-2-amine;tetrakis(N-[1-[4-[1-(2,2-dimethylpropyl)pyrazol-4-yl]phenyl]ethyl]-2-methylpropan-2-amine);fluoromethane.
What is the SMILES notation for bis(N-tert-butyl-3-(2,2-dimethylpropyl)aniline);N-[2-[4-(2,2-dimethylpropyl)phenyl]propan-2-yl]-2-methylpropan-2-amine;tetrakis(N-[1-[4-[1-(2,2-dimethylpropyl)pyrazol-4-yl]phenyl]ethyl]-2-methylpropan-2-amine);fluoromethane?
The canonical SMILES for bis(N-tert-butyl-3-(2,2-dimethylpropyl)aniline);N-[2-[4-(2,2-dimethylpropyl)phenyl]propan-2-yl]-2-methylpropan-2-amine;tetrakis(N-[1-[4-[1-(2,2-dimethylpropyl)pyrazol-4-yl]phenyl]ethyl]-2-methylpropan-2-amine);fluoromethane is CC(C)(C)Cc1ccc(C(C)(C)NC(C)(C)C)cc1.CC(C)(C)Cc1cccc(NC(C)(C)C)c1.CC(C)(C)Cc1cccc(NC(C)(C)C)c1.CC(NC(C)(C)C)c1ccc(-c2cnn(CC(C)(C)C)c2)cc1.CC(NC(C)(C)C)c1ccc(-c2cnn(CC(C)(C)C)c2)cc1.CC(NC(C)(C)C)c1ccc(-c2cnn(CC(C)(C)C)c2)cc1.CC(NC(C)(C)C)c1ccc(-c2cnn(CC(C)(C)C)c2)cc1.CF.CF.CF.
What is the InChIKey of bis(N-tert-butyl-3-(2,2-dimethylpropyl)aniline);N-[2-[4-(2,2-dimethylpropyl)phenyl]propan-2-yl]-2-methylpropan-2-amine;tetrakis(N-[1-[4-[1-(2,2-dimethylpropyl)pyrazol-4-yl]phenyl]ethyl]-2-methylpropan-2-amine);fluoromethane?
The InChIKey is HNKSTWRFLXZGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/4C20H31N3.C18H31N.2C15H25N.3CH3F/c4*1-15(22-20(5,6)7)16-8-10-17(11-9-16)18-12-21-23(13-18)14-19(2,3)4;1-16(2,3)13-14-9-11-15(12-10-14)18(7,8)19-17(4,5)6;2*1-14(2,3)11-12-8-7-9-13(10-12)16-15(4,5)6;3*1-2/h4*8-13,15,22H,14H2,1-7H3;9-12,19H,13H2,1-8H3;2*7-10,16H,11H2,1-6H3;3*1H3.
What are the key properties of bis(N-tert-butyl-3-(2,2-dimethylpropyl)aniline);N-[2-[4-(2,2-dimethylpropyl)phenyl]propan-2-yl]-2-methylpropan-2-amine;tetrakis(N-[1-[4-[1-(2,2-dimethylpropyl)pyrazol-4-yl]phenyl]ethyl]-2-methylpropan-2-amine);fluoromethane?
bis(N-tert-butyl-3-(2,2-dimethylpropyl)aniline);N-[2-[4-(2,2-dimethylpropyl)phenyl]propan-2-yl]-2-methylpropan-2-amine;tetrakis(N-[1-[4-[1-(2,2-dimethylpropyl)pyrazol-4-yl]phenyl]ethyl]-2-methylpropan-2-amine);fluoromethane has a molecular weight of 2056.25 g/mol, XLogP of 35.81, 23 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-tert-butyl-3-(2,2-dimethylpropyl)aniline);N-[2-[4-(2,2-dimethylpropyl)phenyl]propan-2-yl]-2-methylpropan-2-amine;tetrakis(N-[1-[4-[1-(2,2-dimethylpropyl)pyrazol-4-yl]phenyl]ethyl]-2-methylpropan-2-amine);fluoromethane is sourced from PubChem (CID 158531488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).