2-(4-butan-2-ylphenyl)guanidine;(E)-1,1,1-trifluoro-N-methyl-5-phenanthren-2-ylhex-4-en-2-imine

C32H35F3N4 — CID 143100346

IUPAC2-(4-butan-2-ylphenyl)guanidine;(E)-1,1,1-trifluoro-N-methyl-5-phenanthren-2-ylhex-4-en-2-imine
SMILESC/N=C(/C/C=C(\C)c1ccc2c(ccc3ccccc32)c1)C(F)(F)F.CCC(C)c1ccc(N=C(N)N)cc1
InChIInChI=1S/C21H18F3N.C11H17N3/c1-14(7-12-20(25-2)21(22,23)24)16-10-11-19-17(13-16)9-8-15-5-3-4-6-18(15)19;1-3-8(2)9-4-6-10(7-5-9)14-11(12)13/h3-11,13H,12H2,1-2H3;4-8H,3H2,1-2H3,(H4,12,13,14)/b14-7+,25-20-;
InChIKeyKGYMGXWXRGHYDY-NFUZYXISSA-N
MW532.65 g/mol
LogP8.52
Rot. Bonds6

About 2-(4-butan-2-ylphenyl)guanidine;(E)-1,1,1-trifluoro-N-methyl-5-phenanthren-2-ylhex-4-en-2-imine

2-(4-butan-2-ylphenyl)guanidine;(E)-1,1,1-trifluoro-N-methyl-5-phenanthren-2-ylhex-4-en-2-imine (PubChem CID 143100346) has the molecular formula C32H35F3N4 and a molecular weight of 532.65 g/mol. Its IUPAC name is 2-(4-butan-2-ylphenyl)guanidine;(E)-1,1,1-trifluoro-N-methyl-5-phenanthren-2-ylhex-4-en-2-imine.

Molecular Properties

Compound Name2-(4-butan-2-ylphenyl)guanidine;(E)-1,1,1-trifluoro-N-methyl-5-phenanthren-2-ylhex-4-en-2-imine
PubChem CID143100346
Molecular FormulaC32H35F3N4
Molecular Weight532.65 g/mol
Exact Mass532.28
IUPAC Name2-(4-butan-2-ylphenyl)guanidine;(E)-1,1,1-trifluoro-N-methyl-5-phenanthren-2-ylhex-4-en-2-imine
SMILESC/N=C(/C/C=C(\C)c1ccc2c(ccc3ccccc32)c1)C(F)(F)F.CCC(C)c1ccc(N=C(N)N)cc1
InChIInChI=1S/C21H18F3N.C11H17N3/c1-14(7-12-20(25-2)21(22,23)24)16-10-11-19-17(13-16)9-8-15-5-3-4-6-18(15)19;1-3-8(2)9-4-6-10(7-5-9)14-11(12)13/h3-11,13H,12H2,1-2H3;4-8H,3H2,1-2H3,(H4,12,13,14)/b14-7+,25-20-;
InChIKeyKGYMGXWXRGHYDY-NFUZYXISSA-N
XLogP8.52
TPSA76.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.65
LogP ≤ 58.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-(4-butan-2-ylphenyl)-1-(1,2-dihydroacenaphthylen-3-yl)-1-methylguanidine
CID 18752036
N'-(4-butan-2-ylphenyl)indole-1-carboximidamide
CID 22627545
9-(4-butan-2-ylphenyl)anthracene
CID 22974701
argon;[1-(6-butan-2-yl-2-phosphanylnaphthalen-1-yl)naphthalen-2-yl]phosphane
CID 158582716
3-pentan-3-ylbenzo[c]phenanthrene
CID 123614492
2-butan-2-yl-7-(2-methylbutan-2-yl)phenanthrene
CID 143619990
2-[4-(3-methyl-5-phenanthren-2-ylpyrazol-1-yl)phenyl]guanidine
CID 58112187
2-[(E)-2-phenanthren-2-ylprop-1-enyl]-1-benzothiophene
CID 13409742
2-phenoxyethyl N'-[4-[(2R)-butan-2-yl]phenyl]carbamimidothioate
CID 8776009
6-butan-2-yl-1-methylnaphthalene;1,4-dimethylnaphthalene;ethane;methane
CID 178128482
N'-[amino-(4-phenylphenyl)methyl]-N-(benzo[a]anthracen-7-ylmethylidene)phenanthrene-2-carboximidamide
CID 174029457
1-buta-1,3-dien-2-yl-4-butan-2-ylbenzene
CID 147431279

Frequently Asked Questions

What is the IUPAC name of 2-(4-butan-2-ylphenyl)guanidine;(E)-1,1,1-trifluoro-N-methyl-5-phenanthren-2-ylhex-4-en-2-imine?
The IUPAC name of 2-(4-butan-2-ylphenyl)guanidine;(E)-1,1,1-trifluoro-N-methyl-5-phenanthren-2-ylhex-4-en-2-imine (CID 143100346) is 2-(4-butan-2-ylphenyl)guanidine;(E)-1,1,1-trifluoro-N-methyl-5-phenanthren-2-ylhex-4-en-2-imine.
What is the SMILES notation for 2-(4-butan-2-ylphenyl)guanidine;(E)-1,1,1-trifluoro-N-methyl-5-phenanthren-2-ylhex-4-en-2-imine?
The canonical SMILES for 2-(4-butan-2-ylphenyl)guanidine;(E)-1,1,1-trifluoro-N-methyl-5-phenanthren-2-ylhex-4-en-2-imine is C/N=C(/C/C=C(\C)c1ccc2c(ccc3ccccc32)c1)C(F)(F)F.CCC(C)c1ccc(N=C(N)N)cc1.
What is the InChIKey of 2-(4-butan-2-ylphenyl)guanidine;(E)-1,1,1-trifluoro-N-methyl-5-phenanthren-2-ylhex-4-en-2-imine?
The InChIKey is KGYMGXWXRGHYDY-NFUZYXISSA-N. The full InChI is InChI=1S/C21H18F3N.C11H17N3/c1-14(7-12-20(25-2)21(22,23)24)16-10-11-19-17(13-16)9-8-15-5-3-4-6-18(15)19;1-3-8(2)9-4-6-10(7-5-9)14-11(12)13/h3-11,13H,12H2,1-2H3;4-8H,3H2,1-2H3,(H4,12,13,14)/b14-7+,25-20-;.
What are the key properties of 2-(4-butan-2-ylphenyl)guanidine;(E)-1,1,1-trifluoro-N-methyl-5-phenanthren-2-ylhex-4-en-2-imine?
2-(4-butan-2-ylphenyl)guanidine;(E)-1,1,1-trifluoro-N-methyl-5-phenanthren-2-ylhex-4-en-2-imine has a molecular weight of 532.65 g/mol, XLogP of 8.52, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butan-2-ylphenyl)guanidine;(E)-1,1,1-trifluoro-N-methyl-5-phenanthren-2-ylhex-4-en-2-imine is sourced from PubChem (CID 143100346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).