N-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-N-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]phenyl]dibenzothiophen-4-amine

C50H33NS — CID 177287294

IUPACN-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-N-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]phenyl]dibenzothiophen-4-amine
SMILES[2H]c1c([2H])c([2H])c(-c2cc(-c3ccc(N(c4ccc(-c5c([2H])c([2H])c([2H])c6c([2H])c([2H])c([2H])c([2H])c56)cc4)c4cccc5c4sc4ccccc45)cc3)cc3ccccc23)c([2H])c1[2H]
InChIInChI=1S/C50H33NS/c1-2-12-36(13-3-1)47-33-39(32-38-15-5-7-18-44(38)47)34-24-28-40(29-25-34)51(48-22-11-21-46-45-19-8-9-23-49(45)52-50(46)48)41-30-26-37(27-31-41)43-20-10-16-35-14-4-6-17-42(35)43/h1-33H/i1D,2D,3D,4D,6D,10D,12D,13D,14D,16D,17D,20D
InChIKeyINXVGTIOTBCLSS-SNOZVMMDSA-N
MW691.96 g/mol
LogP14.83
Rot. Bonds6

About N-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-N-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]phenyl]dibenzothiophen-4-amine

N-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-N-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]phenyl]dibenzothiophen-4-amine (PubChem CID 177287294) has the molecular formula C50H33NS and a molecular weight of 691.96 g/mol. Its IUPAC name is N-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-N-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]phenyl]dibenzothiophen-4-amine.

Molecular Properties

Compound NameN-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-N-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]phenyl]dibenzothiophen-4-amine
PubChem CID177287294
Molecular FormulaC50H33NS
Molecular Weight691.96 g/mol
Exact Mass691.31
IUPAC NameN-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-N-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]phenyl]dibenzothiophen-4-amine
SMILES[2H]c1c([2H])c([2H])c(-c2cc(-c3ccc(N(c4ccc(-c5c([2H])c([2H])c([2H])c6c([2H])c([2H])c([2H])c([2H])c56)cc4)c4cccc5c4sc4ccccc45)cc3)cc3ccccc23)c([2H])c1[2H]
InChIInChI=1S/C50H33NS/c1-2-12-36(13-3-1)47-33-39(32-38-15-5-7-18-44(38)47)34-24-28-40(29-25-34)51(48-22-11-21-46-45-19-8-9-23-49(45)52-50(46)48)41-30-26-37(27-31-41)43-20-10-16-35-14-4-6-17-42(35)43/h1-33H/i1D,2D,3D,4D,6D,10D,12D,13D,14D,16D,17D,20D
InChIKeyINXVGTIOTBCLSS-SNOZVMMDSA-N
XLogP14.83
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.96
LogP ≤ 514.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze N-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-N-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]phenyl]dibenzothiophen-4-amine with MolForge

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Related Compounds

N-(3,4-diphenylphenyl)-N-[4-(3-phenylnaphthalen-1-yl)phenyl]dibenzothiophen-4-amine
CID 177080777
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
N-(4-naphthalen-1-ylphenyl)-N-[4-(6-phenylnaphthalen-1-yl)phenyl]dibenzothiophen-4-amine
CID 139355171
N-(4-phenanthren-3-ylphenyl)-N-(4-phenanthren-9-ylphenyl)dibenzothiophen-4-amine
CID 142614490
N-(4-naphthalen-1-ylphenyl)-N-[4-(7-phenylnaphthalen-2-yl)phenyl]dibenzothiophen-4-amine
CID 154605620
N-dibenzothiophen-4-yl-N-(4-naphthalen-1-ylphenyl)dibenzothiophen-4-amine
CID 138718869
N-(4-naphthalen-1-ylphenyl)-N-[3-(5-phenylnaphthalen-2-yl)phenyl]dibenzothiophen-4-amine
CID 154605660
N-dibenzothiophen-4-yl-N-[4-(5-phenylnaphthalen-2-yl)phenyl]dibenzofuran-4-amine
CID 154605617
4-phenyl-N-[4-(3-phenylphenyl)phenyl]-N-[2,3,5,6-tetradeuterio-4-[1,3,4,6,7,8-hexadeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]phenyl]dibenzothiophen-1-amine
CID 177287315
N-dibenzothiophen-4-yl-N-(4-phenanthren-2-ylphenyl)dibenzothiophen-4-amine
CID 138718885
N-[4-(3-naphthalen-2-ylphenyl)phenyl]-N-[4-(4-phenylphenyl)phenyl]dibenzothiophen-4-amine
CID 166566107
N-(4-phenanthren-2-ylphenyl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]dibenzothiophen-4-amine
CID 172502003

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-N-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]phenyl]dibenzothiophen-4-amine?
The IUPAC name of N-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-N-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]phenyl]dibenzothiophen-4-amine (CID 177287294) is N-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-N-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]phenyl]dibenzothiophen-4-amine.
What is the SMILES notation for N-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-N-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]phenyl]dibenzothiophen-4-amine?
The canonical SMILES for N-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-N-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]phenyl]dibenzothiophen-4-amine is [2H]c1c([2H])c([2H])c(-c2cc(-c3ccc(N(c4ccc(-c5c([2H])c([2H])c([2H])c6c([2H])c([2H])c([2H])c([2H])c56)cc4)c4cccc5c4sc4ccccc45)cc3)cc3ccccc23)c([2H])c1[2H].
What is the InChIKey of N-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-N-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]phenyl]dibenzothiophen-4-amine?
The InChIKey is INXVGTIOTBCLSS-SNOZVMMDSA-N. The full InChI is InChI=1S/C50H33NS/c1-2-12-36(13-3-1)47-33-39(32-38-15-5-7-18-44(38)47)34-24-28-40(29-25-34)51(48-22-11-21-46-45-19-8-9-23-49(45)52-50(46)48)41-30-26-37(27-31-41)43-20-10-16-35-14-4-6-17-42(35)43/h1-33H/i1D,2D,3D,4D,6D,10D,12D,13D,14D,16D,17D,20D.
What are the key properties of N-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-N-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]phenyl]dibenzothiophen-4-amine?
N-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-N-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]phenyl]dibenzothiophen-4-amine has a molecular weight of 691.96 g/mol, XLogP of 14.83, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-N-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]phenyl]dibenzothiophen-4-amine is sourced from PubChem (CID 177287294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).