3-N-methyl-7-N-(7-methyldibenzofuran-3-yl)-7-N-(4-methylphenyl)-3-N-[4-(trifluoromethyl)phenyl]dibenzofuran-3,7-diamine

C40H29F3N2O2 — CID 23593360

IUPAC3-N-methyl-7-N-(7-methyldibenzofuran-3-yl)-7-N-(4-methylphenyl)-3-N-[4-(trifluoromethyl)phenyl]dibenzofuran-3,7-diamine
SMILESCc1ccc(N(c2ccc3c(c2)oc2cc(C)ccc23)c2ccc3c(c2)oc2cc(N(C)c4ccc(C(F)(F)F)cc4)ccc23)cc1
InChIInChI=1S/C40H29F3N2O2/c1-24-4-9-28(10-5-24)45(30-14-18-34-32-16-6-25(2)20-36(32)46-38(34)22-30)31-15-19-35-33-17-13-29(21-37(33)47-39(35)23-31)44(3)27-11-7-26(8-12-27)40(41,42)43/h4-23H,1-3H3
InChIKeyMCWPUHYJYAUWLA-UHFFFAOYSA-N
MW626.68 g/mol
LogP12.36
Rot. Bonds5

About 3-N-methyl-7-N-(7-methyldibenzofuran-3-yl)-7-N-(4-methylphenyl)-3-N-[4-(trifluoromethyl)phenyl]dibenzofuran-3,7-diamine

3-N-methyl-7-N-(7-methyldibenzofuran-3-yl)-7-N-(4-methylphenyl)-3-N-[4-(trifluoromethyl)phenyl]dibenzofuran-3,7-diamine (PubChem CID 23593360) has the molecular formula C40H29F3N2O2 and a molecular weight of 626.68 g/mol. Its IUPAC name is 3-N-methyl-7-N-(7-methyldibenzofuran-3-yl)-7-N-(4-methylphenyl)-3-N-[4-(trifluoromethyl)phenyl]dibenzofuran-3,7-diamine.

Molecular Properties

Compound Name3-N-methyl-7-N-(7-methyldibenzofuran-3-yl)-7-N-(4-methylphenyl)-3-N-[4-(trifluoromethyl)phenyl]dibenzofuran-3,7-diamine
PubChem CID23593360
Molecular FormulaC40H29F3N2O2
Molecular Weight626.68 g/mol
Exact Mass626.22
IUPAC Name3-N-methyl-7-N-(7-methyldibenzofuran-3-yl)-7-N-(4-methylphenyl)-3-N-[4-(trifluoromethyl)phenyl]dibenzofuran-3,7-diamine
SMILESCc1ccc(N(c2ccc3c(c2)oc2cc(C)ccc23)c2ccc3c(c2)oc2cc(N(C)c4ccc(C(F)(F)F)cc4)ccc23)cc1
InChIInChI=1S/C40H29F3N2O2/c1-24-4-9-28(10-5-24)45(30-14-18-34-32-16-6-25(2)20-36(32)46-38(34)22-30)31-15-19-35-33-17-13-29(21-37(33)47-39(35)23-31)44(3)27-11-7-26(8-12-27)40(41,42)43/h4-23H,1-3H3
InChIKeyMCWPUHYJYAUWLA-UHFFFAOYSA-N
XLogP12.36
TPSA32.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.68
LogP ≤ 512.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N,N'-bis(dibenzo[b,d]furan-3-yl)pentanediamide
CID 3110736
Ethanone, 1-(4-fluorophenyl)-2-(3-dibenzofuranylamino)-
CID 607375
N-(4-(2-(6-Dimethylamino)benzofuranyl)phenyl)maleimide
CID 127759
N-dibenzofuran-3-yl-3-(trifluoromethyl)benzamide
CID 2876758
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
3-Dimethylaminodibenzofuran
CID 129657248
N-[(4-fluorophenyl)methyl]dibenzofuran-3-amine
CID 2966855
N-[(2-fluorophenyl)methyl]dibenzofuran-3-amine
CID 2972003
Ethyl 4-[6-[ethyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)amino]-1-benzofuran-2-yl]benzoate
CID 102010232
7-N-(2,4-dimethylphenyl)-3-N-(4-fluorophenyl)-3-N-methyl-7-N-(7-methyldibenzofuran-3-yl)dibenzofuran-3,7-diamine
CID 23593088
7-N-(2,4-dimethylphenyl)-3-N-methyl-7-N-(7-methyldibenzofuran-3-yl)-3-N-[4-(trifluoromethyl)phenyl]dibenzofuran-3,7-diamine
CID 23593098

Frequently Asked Questions

What is the IUPAC name of 3-N-methyl-7-N-(7-methyldibenzofuran-3-yl)-7-N-(4-methylphenyl)-3-N-[4-(trifluoromethyl)phenyl]dibenzofuran-3,7-diamine?
The IUPAC name of 3-N-methyl-7-N-(7-methyldibenzofuran-3-yl)-7-N-(4-methylphenyl)-3-N-[4-(trifluoromethyl)phenyl]dibenzofuran-3,7-diamine (CID 23593360) is 3-N-methyl-7-N-(7-methyldibenzofuran-3-yl)-7-N-(4-methylphenyl)-3-N-[4-(trifluoromethyl)phenyl]dibenzofuran-3,7-diamine.
What is the SMILES notation for 3-N-methyl-7-N-(7-methyldibenzofuran-3-yl)-7-N-(4-methylphenyl)-3-N-[4-(trifluoromethyl)phenyl]dibenzofuran-3,7-diamine?
The canonical SMILES for 3-N-methyl-7-N-(7-methyldibenzofuran-3-yl)-7-N-(4-methylphenyl)-3-N-[4-(trifluoromethyl)phenyl]dibenzofuran-3,7-diamine is Cc1ccc(N(c2ccc3c(c2)oc2cc(C)ccc23)c2ccc3c(c2)oc2cc(N(C)c4ccc(C(F)(F)F)cc4)ccc23)cc1.
What is the InChIKey of 3-N-methyl-7-N-(7-methyldibenzofuran-3-yl)-7-N-(4-methylphenyl)-3-N-[4-(trifluoromethyl)phenyl]dibenzofuran-3,7-diamine?
The InChIKey is MCWPUHYJYAUWLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H29F3N2O2/c1-24-4-9-28(10-5-24)45(30-14-18-34-32-16-6-25(2)20-36(32)46-38(34)22-30)31-15-19-35-33-17-13-29(21-37(33)47-39(35)23-31)44(3)27-11-7-26(8-12-27)40(41,42)43/h4-23H,1-3H3.
What are the key properties of 3-N-methyl-7-N-(7-methyldibenzofuran-3-yl)-7-N-(4-methylphenyl)-3-N-[4-(trifluoromethyl)phenyl]dibenzofuran-3,7-diamine?
3-N-methyl-7-N-(7-methyldibenzofuran-3-yl)-7-N-(4-methylphenyl)-3-N-[4-(trifluoromethyl)phenyl]dibenzofuran-3,7-diamine has a molecular weight of 626.68 g/mol, XLogP of 12.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-methyl-7-N-(7-methyldibenzofuran-3-yl)-7-N-(4-methylphenyl)-3-N-[4-(trifluoromethyl)phenyl]dibenzofuran-3,7-diamine is sourced from PubChem (CID 23593360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).