2-N'-iodo-1,1,4,4-tetraphenylbutane-2,2-diamine

C28H27IN2 — CID 174225428

IUPAC2-N'-iodo-1,1,4,4-tetraphenylbutane-2,2-diamine
SMILESNC(CC(c1ccccc1)c1ccccc1)(NI)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H27IN2/c29-31-28(30,27(24-17-9-3-10-18-24)25-19-11-4-12-20-25)21-26(22-13-5-1-6-14-22)23-15-7-2-8-16-23/h1-20,26-27,31H,21,30H2
InChIKeyYBOJNEMGBHDQSF-UHFFFAOYSA-N
MW518.44 g/mol
LogP6.64
Rot. Bonds8

About 2-N'-iodo-1,1,4,4-tetraphenylbutane-2,2-diamine

2-N'-iodo-1,1,4,4-tetraphenylbutane-2,2-diamine (PubChem CID 174225428) has the molecular formula C28H27IN2 and a molecular weight of 518.44 g/mol. Its IUPAC name is 2-N'-iodo-1,1,4,4-tetraphenylbutane-2,2-diamine.

Molecular Properties

Compound Name2-N'-iodo-1,1,4,4-tetraphenylbutane-2,2-diamine
PubChem CID174225428
Molecular FormulaC28H27IN2
Molecular Weight518.44 g/mol
Exact Mass518.12
IUPAC Name2-N'-iodo-1,1,4,4-tetraphenylbutane-2,2-diamine
SMILESNC(CC(c1ccccc1)c1ccccc1)(NI)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H27IN2/c29-31-28(30,27(24-17-9-3-10-18-24)25-19-11-4-12-20-25)21-26(22-13-5-1-6-14-22)23-15-7-2-8-16-23/h1-20,26-27,31H,21,30H2
InChIKeyYBOJNEMGBHDQSF-UHFFFAOYSA-N
XLogP6.64
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.44
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

1,1,3,3-tetraphenylpropan-1-amine
CID 174742383
4-(4-bromophenyl)-2-methyl-4-phenylbutan-2-amine
CID 70611591
(2,2,3-trifluoro-1-phenylpropyl)benzene
CID 21049795
2-benzhydryl-1,1-diphenylbutane-2,3-diamine
CID 175268685
diphenylmethanolate
CID 57466266
N'-benzhydrylmethanediamine
CID 142515957
sodium diphenylmethanolate
CID 22420719
(1-bromo-1,2,2-triphenylethyl)benzene
CID 122414724
(2,2-dimethyl-1-phenylpropyl)benzene;2,2-dimethylpropylbenzene
CID 158424284
(1S)-N-iodo-1-phenylpropan-1-amine
CID 87207146
2,2-dimethyl-3,3-diphenylpropan-1-ol
CID 15315706
[(2S)-2-phenylpropyl]hydrazine
CID 76971638

Frequently Asked Questions

What is the IUPAC name of 2-N'-iodo-1,1,4,4-tetraphenylbutane-2,2-diamine?
The IUPAC name of 2-N'-iodo-1,1,4,4-tetraphenylbutane-2,2-diamine (CID 174225428) is 2-N'-iodo-1,1,4,4-tetraphenylbutane-2,2-diamine.
What is the SMILES notation for 2-N'-iodo-1,1,4,4-tetraphenylbutane-2,2-diamine?
The canonical SMILES for 2-N'-iodo-1,1,4,4-tetraphenylbutane-2,2-diamine is NC(CC(c1ccccc1)c1ccccc1)(NI)C(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-N'-iodo-1,1,4,4-tetraphenylbutane-2,2-diamine?
The InChIKey is YBOJNEMGBHDQSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27IN2/c29-31-28(30,27(24-17-9-3-10-18-24)25-19-11-4-12-20-25)21-26(22-13-5-1-6-14-22)23-15-7-2-8-16-23/h1-20,26-27,31H,21,30H2.
What are the key properties of 2-N'-iodo-1,1,4,4-tetraphenylbutane-2,2-diamine?
2-N'-iodo-1,1,4,4-tetraphenylbutane-2,2-diamine has a molecular weight of 518.44 g/mol, XLogP of 6.64, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N'-iodo-1,1,4,4-tetraphenylbutane-2,2-diamine is sourced from PubChem (CID 174225428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).