N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)phenyl]-4-naphthalen-1-ylaniline

C52H33NOS — CID 170541933

IUPACN-(4-dibenzothiophen-4-ylphenyl)-N-[4-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)phenyl]-4-naphthalen-1-ylaniline
SMILES[2H]c1c([2H])c([2H])c2c(oc3c([2H])c([2H])c([2H])c(-c4ccc(N(c5ccc(-c6cccc7ccccc67)cc5)c5ccc(-c6cccc7c6sc6ccccc67)cc5)cc4)c32)c1[2H]
InChIInChI=1S/C52H33NOS/c1-2-12-41-34(10-1)11-7-15-42(41)35-22-28-38(29-23-35)53(39-30-24-36(25-31-39)43-16-9-20-49-51(43)47-14-3-5-19-48(47)54-49)40-32-26-37(27-33-40)44-17-8-18-46-45-13-4-6-21-50(45)55-52(44)46/h1-33H/i3D,5D,9D,14D,16D,19D,20D
InChIKeyUYGZERDXYSVYCJ-WRROWSGNSA-N
MW726.95 g/mol
LogP15.58
Rot. Bonds6

About N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)phenyl]-4-naphthalen-1-ylaniline

N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)phenyl]-4-naphthalen-1-ylaniline (PubChem CID 170541933) has the molecular formula C52H33NOS and a molecular weight of 726.95 g/mol. Its IUPAC name is N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)phenyl]-4-naphthalen-1-ylaniline.

Molecular Properties

Compound NameN-(4-dibenzothiophen-4-ylphenyl)-N-[4-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)phenyl]-4-naphthalen-1-ylaniline
PubChem CID170541933
Molecular FormulaC52H33NOS
Molecular Weight726.95 g/mol
Exact Mass726.27
IUPAC NameN-(4-dibenzothiophen-4-ylphenyl)-N-[4-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)phenyl]-4-naphthalen-1-ylaniline
SMILES[2H]c1c([2H])c([2H])c2c(oc3c([2H])c([2H])c([2H])c(-c4ccc(N(c5ccc(-c6cccc7ccccc67)cc5)c5ccc(-c6cccc7c6sc6ccccc67)cc5)cc4)c32)c1[2H]
InChIInChI=1S/C52H33NOS/c1-2-12-41-34(10-1)11-7-15-42(41)35-22-28-38(29-23-35)53(39-30-24-36(25-31-39)43-16-9-20-49-51(43)47-14-3-5-19-48(47)54-49)40-32-26-37(27-33-40)44-17-8-18-46-45-13-4-6-21-50(45)55-52(44)46/h1-33H/i3D,5D,9D,14D,16D,19D,20D
InChIKeyUYGZERDXYSVYCJ-WRROWSGNSA-N
XLogP15.58
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.95
LogP ≤ 515.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-dibenzothiophen-4-yl-N-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)aniline
CID 168767655
2,3,5,6-tetradeuterio-N-(4-dibenzothiophen-4-ylphenyl)-N,4-bis(4-naphthalen-1-ylphenyl)aniline
CID 171451625
2,3,5,6-tetradeuterio-N-(4-dibenzofuran-3-ylphenyl)-4-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-N-(4-naphthalen-1-ylphenyl)aniline
CID 170541977
4-dibenzothiophen-4-yl-N,N-bis(4-dibenzothiophen-4-ylphenyl)aniline
CID 59022060
3-dibenzothiophen-4-yl-N,N-bis(4-naphthalen-1-ylphenyl)aniline
CID 168766727
N-(3-dibenzothiophen-4-ylphenyl)-N-(4-naphthalen-1-ylphenyl)dibenzofuran-3-amine
CID 168767493
4-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-N,N-bis[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]aniline
CID 170541900
3-dibenzothiophen-4-yl-N-[4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)aniline
CID 168767453
N-(4-dibenzothiophen-2-ylphenyl)-3-(1,3,4,6,7,8,9-heptadeuteriodibenzofuran-2-yl)-N-(4-naphthalen-1-ylphenyl)aniline
CID 170535406
2-dibenzothiophen-4-yl-4-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 177107184
4-dibenzothiophen-4-yl-N-(4-dibenzothiophen-4-ylphenyl)-N-phenylaniline
CID 59022081
N-(3-dibenzofuran-1-ylphenyl)-3-(3-dibenzothiophen-4-ylphenyl)-N-(3-naphthalen-1-ylphenyl)aniline
CID 168767519

Frequently Asked Questions

What is the IUPAC name of N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)phenyl]-4-naphthalen-1-ylaniline?
The IUPAC name of N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)phenyl]-4-naphthalen-1-ylaniline (CID 170541933) is N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)phenyl]-4-naphthalen-1-ylaniline.
What is the SMILES notation for N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)phenyl]-4-naphthalen-1-ylaniline?
The canonical SMILES for N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)phenyl]-4-naphthalen-1-ylaniline is [2H]c1c([2H])c([2H])c2c(oc3c([2H])c([2H])c([2H])c(-c4ccc(N(c5ccc(-c6cccc7ccccc67)cc5)c5ccc(-c6cccc7c6sc6ccccc67)cc5)cc4)c32)c1[2H].
What is the InChIKey of N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)phenyl]-4-naphthalen-1-ylaniline?
The InChIKey is UYGZERDXYSVYCJ-WRROWSGNSA-N. The full InChI is InChI=1S/C52H33NOS/c1-2-12-41-34(10-1)11-7-15-42(41)35-22-28-38(29-23-35)53(39-30-24-36(25-31-39)43-16-9-20-49-51(43)47-14-3-5-19-48(47)54-49)40-32-26-37(27-33-40)44-17-8-18-46-45-13-4-6-21-50(45)55-52(44)46/h1-33H/i3D,5D,9D,14D,16D,19D,20D.
What are the key properties of N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)phenyl]-4-naphthalen-1-ylaniline?
N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)phenyl]-4-naphthalen-1-ylaniline has a molecular weight of 726.95 g/mol, XLogP of 15.58, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)phenyl]-4-naphthalen-1-ylaniline is sourced from PubChem (CID 170541933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).