3-N-(4-fluorophenyl)-3-N-methyl-7-N-[4-[(4-methylphenyl)-phenylmethyl]phenyl]-7-N-phenyldibenzofuran-3,7-diamine

C45H35FN2O — CID 23593213

IUPAC3-N-(4-fluorophenyl)-3-N-methyl-7-N-[4-[(4-methylphenyl)-phenylmethyl]phenyl]-7-N-phenyldibenzofuran-3,7-diamine
SMILESCc1ccc(C(c2ccccc2)c2ccc(N(c3ccccc3)c3ccc4c(c3)oc3cc(N(C)c5ccc(F)cc5)ccc34)cc2)cc1
InChIInChI=1S/C45H35FN2O/c1-31-13-15-33(16-14-31)45(32-9-5-3-6-10-32)34-17-21-38(22-18-34)48(37-11-7-4-8-12-37)40-26-28-42-41-27-25-39(29-43(41)49-44(42)30-40)47(2)36-23-19-35(46)20-24-36/h3-30,45H,1-2H3
InChIKeyGCCHQEVZXXKSJX-UHFFFAOYSA-N
MW638.79 g/mol
LogP12.45
Rot. Bonds8

About 3-N-(4-fluorophenyl)-3-N-methyl-7-N-[4-[(4-methylphenyl)-phenylmethyl]phenyl]-7-N-phenyldibenzofuran-3,7-diamine

3-N-(4-fluorophenyl)-3-N-methyl-7-N-[4-[(4-methylphenyl)-phenylmethyl]phenyl]-7-N-phenyldibenzofuran-3,7-diamine (PubChem CID 23593213) has the molecular formula C45H35FN2O and a molecular weight of 638.79 g/mol. Its IUPAC name is 3-N-(4-fluorophenyl)-3-N-methyl-7-N-[4-[(4-methylphenyl)-phenylmethyl]phenyl]-7-N-phenyldibenzofuran-3,7-diamine.

Molecular Properties

Compound Name3-N-(4-fluorophenyl)-3-N-methyl-7-N-[4-[(4-methylphenyl)-phenylmethyl]phenyl]-7-N-phenyldibenzofuran-3,7-diamine
PubChem CID23593213
Molecular FormulaC45H35FN2O
Molecular Weight638.79 g/mol
Exact Mass638.27
IUPAC Name3-N-(4-fluorophenyl)-3-N-methyl-7-N-[4-[(4-methylphenyl)-phenylmethyl]phenyl]-7-N-phenyldibenzofuran-3,7-diamine
SMILESCc1ccc(C(c2ccccc2)c2ccc(N(c3ccccc3)c3ccc4c(c3)oc3cc(N(C)c5ccc(F)cc5)ccc34)cc2)cc1
InChIInChI=1S/C45H35FN2O/c1-31-13-15-33(16-14-31)45(32-9-5-3-6-10-32)34-17-21-38(22-18-34)48(37-11-7-4-8-12-37)40-26-28-42-41-27-25-39(29-43(41)49-44(42)30-40)47(2)36-23-19-35(46)20-24-36/h3-30,45H,1-2H3
InChIKeyGCCHQEVZXXKSJX-UHFFFAOYSA-N
XLogP12.45
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.79
LogP ≤ 512.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

N,N'-bis(dibenzo[b,d]furan-3-yl)pentanediamide
CID 3110736
N-Dibenzofuran-3-yl-3-methyl-butyramide
CID 2913552
N-(3-dibenzofuranyl)-2-methylpropanamide
CID 3150699
N-dibenzofuran-3-ylpentanamide
CID 4055978
Ethanone, 1-(4-fluorophenyl)-2-(3-dibenzofuranylamino)-
CID 607375
N-phenyl-1-Dibenzofuranamine
CID 71079236
N-[(1R)-1-deuterio-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxo-1-phenylethyl]-N-dibenzofuran-3-yl-2-oxopropanamide
CID 177371638
N-(4-(2-(6-Dimethylamino)benzofuranyl)phenyl)maleimide
CID 127759
N-dibenzofuran-3-yl-2-phenylacetamide
CID 602980
2-(4-chlorophenyl)-4,5,7-trifluoro-N,N,3-triphenyl-1-benzofuran-6-amine
CID 102314758
N-dibenzofuran-3-yl-N-phenylacetamide
CID 11023005
4-(1-benzofuran-2-yl)-N,N-diphenylaniline
CID 91572290

Frequently Asked Questions

What is the IUPAC name of 3-N-(4-fluorophenyl)-3-N-methyl-7-N-[4-[(4-methylphenyl)-phenylmethyl]phenyl]-7-N-phenyldibenzofuran-3,7-diamine?
The IUPAC name of 3-N-(4-fluorophenyl)-3-N-methyl-7-N-[4-[(4-methylphenyl)-phenylmethyl]phenyl]-7-N-phenyldibenzofuran-3,7-diamine (CID 23593213) is 3-N-(4-fluorophenyl)-3-N-methyl-7-N-[4-[(4-methylphenyl)-phenylmethyl]phenyl]-7-N-phenyldibenzofuran-3,7-diamine.
What is the SMILES notation for 3-N-(4-fluorophenyl)-3-N-methyl-7-N-[4-[(4-methylphenyl)-phenylmethyl]phenyl]-7-N-phenyldibenzofuran-3,7-diamine?
The canonical SMILES for 3-N-(4-fluorophenyl)-3-N-methyl-7-N-[4-[(4-methylphenyl)-phenylmethyl]phenyl]-7-N-phenyldibenzofuran-3,7-diamine is Cc1ccc(C(c2ccccc2)c2ccc(N(c3ccccc3)c3ccc4c(c3)oc3cc(N(C)c5ccc(F)cc5)ccc34)cc2)cc1.
What is the InChIKey of 3-N-(4-fluorophenyl)-3-N-methyl-7-N-[4-[(4-methylphenyl)-phenylmethyl]phenyl]-7-N-phenyldibenzofuran-3,7-diamine?
The InChIKey is GCCHQEVZXXKSJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H35FN2O/c1-31-13-15-33(16-14-31)45(32-9-5-3-6-10-32)34-17-21-38(22-18-34)48(37-11-7-4-8-12-37)40-26-28-42-41-27-25-39(29-43(41)49-44(42)30-40)47(2)36-23-19-35(46)20-24-36/h3-30,45H,1-2H3.
What are the key properties of 3-N-(4-fluorophenyl)-3-N-methyl-7-N-[4-[(4-methylphenyl)-phenylmethyl]phenyl]-7-N-phenyldibenzofuran-3,7-diamine?
3-N-(4-fluorophenyl)-3-N-methyl-7-N-[4-[(4-methylphenyl)-phenylmethyl]phenyl]-7-N-phenyldibenzofuran-3,7-diamine has a molecular weight of 638.79 g/mol, XLogP of 12.45, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(4-fluorophenyl)-3-N-methyl-7-N-[4-[(4-methylphenyl)-phenylmethyl]phenyl]-7-N-phenyldibenzofuran-3,7-diamine is sourced from PubChem (CID 23593213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).