3-dibenzofuran-1-yl-N-(4-naphthalen-1-ylphenyl)-N-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]aniline

C52H35NO — CID 170535174

IUPAC3-dibenzofuran-1-yl-N-(4-naphthalen-1-ylphenyl)-N-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]aniline
SMILES[2H]c1c([2H])c([2H])c(-c2ccc(-c3ccc(N(c4ccc(-c5cccc6ccccc56)cc4)c4cccc(-c5cccc6oc7ccccc7c56)c4)cc3)cc2)c([2H])c1[2H]
InChIInChI=1S/C52H35NO/c1-2-11-36(12-3-1)37-23-25-38(26-24-37)39-27-31-43(32-28-39)53(44-33-29-41(30-34-44)47-19-9-14-40-13-4-5-17-46(40)47)45-16-8-15-42(35-45)48-20-10-22-51-52(48)49-18-6-7-21-50(49)54-51/h1-35H/i1D,2D,3D,11D,12D
InChIKeyXLSJYEVBUMWMQV-QJJXXHCMSA-N
MW694.89 g/mol
LogP14.88
Rot. Bonds7

About 3-dibenzofuran-1-yl-N-(4-naphthalen-1-ylphenyl)-N-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]aniline

3-dibenzofuran-1-yl-N-(4-naphthalen-1-ylphenyl)-N-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]aniline (PubChem CID 170535174) has the molecular formula C52H35NO and a molecular weight of 694.89 g/mol. Its IUPAC name is 3-dibenzofuran-1-yl-N-(4-naphthalen-1-ylphenyl)-N-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]aniline.

Molecular Properties

Compound Name3-dibenzofuran-1-yl-N-(4-naphthalen-1-ylphenyl)-N-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]aniline
PubChem CID170535174
Molecular FormulaC52H35NO
Molecular Weight694.89 g/mol
Exact Mass694.30
IUPAC Name3-dibenzofuran-1-yl-N-(4-naphthalen-1-ylphenyl)-N-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]aniline
SMILES[2H]c1c([2H])c([2H])c(-c2ccc(-c3ccc(N(c4ccc(-c5cccc6ccccc56)cc4)c4cccc(-c5cccc6oc7ccccc7c56)c4)cc3)cc2)c([2H])c1[2H]
InChIInChI=1S/C52H35NO/c1-2-11-36(12-3-1)37-23-25-38(26-24-37)39-27-31-43(32-28-39)53(44-33-29-41(30-34-44)47-19-9-14-40-13-4-5-17-46(40)47)45-16-8-15-42(35-45)48-20-10-22-51-52(48)49-18-6-7-21-50(49)54-51/h1-35H/i1D,2D,3D,11D,12D
InChIKeyXLSJYEVBUMWMQV-QJJXXHCMSA-N
XLogP14.88
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.89
LogP ≤ 514.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-(3-dibenzofuran-1-ylphenyl)-N-[4-(4-naphthalen-1-ylphenyl)phenyl]phenanthren-2-amine
CID 170535097
N-(3-dibenzofuran-1-ylphenyl)-N-[4-(4-naphthalen-1-ylphenyl)phenyl]naphthalen-1-amine
CID 170535027
N-(3-dibenzofuran-1-ylphenyl)-N-(3-naphthalen-2-ylphenyl)-3-(4-naphthalen-1-ylphenyl)aniline
CID 176810163
3-dibenzofuran-1-yl-N-(3-naphthalen-1-ylphenyl)-N-[4-(4-phenanthren-2-ylphenyl)phenyl]aniline
CID 176810726
N-(3-dibenzofuran-1-ylphenyl)-5-naphthalen-1-yl-2-phenyl-N-[4-(4-phenylphenyl)phenyl]aniline
CID 167233850
2,3,5,6-tetradeuterio-N-(3-naphthalen-1-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline
CID 171452028
N-(4-dibenzofuran-1-ylphenyl)-N-[4-(4-naphthalen-1-ylphenyl)phenyl]-3,4-diphenylaniline
CID 170541898
N-(3-naphthalen-1-ylphenyl)-N-[4-(4-naphthalen-1-ylphenyl)phenyl]dibenzofuran-1-amine
CID 176810710
3-dibenzofuran-1-yl-N-(4-naphthalen-1-ylphenyl)-N-[4-(1,3,4-trideuteriodibenzothiophen-2-yl)phenyl]aniline
CID 170535224
N-(3-dibenzofuran-1-ylphenyl)-3-(4-naphthalen-2-ylphenyl)-N-(4-phenanthren-1-ylphenyl)aniline
CID 176810248
N-(3-dibenzofuran-1-ylphenyl)-N-(4-naphthalen-2-ylphenyl)-3-(4-phenanthren-1-ylphenyl)aniline
CID 176810245
3-dibenzofuran-1-yl-N-(3-phenanthren-1-ylphenyl)-N-[4-(4-phenanthren-3-ylphenyl)phenyl]aniline
CID 176810276

Frequently Asked Questions

What is the IUPAC name of 3-dibenzofuran-1-yl-N-(4-naphthalen-1-ylphenyl)-N-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]aniline?
The IUPAC name of 3-dibenzofuran-1-yl-N-(4-naphthalen-1-ylphenyl)-N-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]aniline (CID 170535174) is 3-dibenzofuran-1-yl-N-(4-naphthalen-1-ylphenyl)-N-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]aniline.
What is the SMILES notation for 3-dibenzofuran-1-yl-N-(4-naphthalen-1-ylphenyl)-N-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]aniline?
The canonical SMILES for 3-dibenzofuran-1-yl-N-(4-naphthalen-1-ylphenyl)-N-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]aniline is [2H]c1c([2H])c([2H])c(-c2ccc(-c3ccc(N(c4ccc(-c5cccc6ccccc56)cc4)c4cccc(-c5cccc6oc7ccccc7c56)c4)cc3)cc2)c([2H])c1[2H].
What is the InChIKey of 3-dibenzofuran-1-yl-N-(4-naphthalen-1-ylphenyl)-N-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]aniline?
The InChIKey is XLSJYEVBUMWMQV-QJJXXHCMSA-N. The full InChI is InChI=1S/C52H35NO/c1-2-11-36(12-3-1)37-23-25-38(26-24-37)39-27-31-43(32-28-39)53(44-33-29-41(30-34-44)47-19-9-14-40-13-4-5-17-46(40)47)45-16-8-15-42(35-45)48-20-10-22-51-52(48)49-18-6-7-21-50(49)54-51/h1-35H/i1D,2D,3D,11D,12D.
What are the key properties of 3-dibenzofuran-1-yl-N-(4-naphthalen-1-ylphenyl)-N-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]aniline?
3-dibenzofuran-1-yl-N-(4-naphthalen-1-ylphenyl)-N-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]aniline has a molecular weight of 694.89 g/mol, XLogP of 14.88, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dibenzofuran-1-yl-N-(4-naphthalen-1-ylphenyl)-N-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]aniline is sourced from PubChem (CID 170535174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).