N-[4-(1,4,5,6,7,8-hexadeuterio-3-phenylnaphthalen-2-yl)phenyl]-N,4-diphenylaniline

C40H29N — CID 176590504

IUPACN-[4-(1,4,5,6,7,8-hexadeuterio-3-phenylnaphthalen-2-yl)phenyl]-N,4-diphenylaniline
SMILES[2H]c1c([2H])c([2H])c2c([2H])c(-c3ccc(N(c4ccccc4)c4ccc(-c5ccccc5)cc4)cc3)c(-c3ccccc3)c([2H])c2c1[2H]
InChIInChI=1S/C40H29N/c1-4-12-30(13-5-1)31-20-24-37(25-21-31)41(36-18-8-3-9-19-36)38-26-22-33(23-27-38)40-29-35-17-11-10-16-34(35)28-39(40)32-14-6-2-7-15-32/h1-29H/i10D,11D,16D,17D,28D,29D
InChIKeyYKBWTEAZBOYSJA-VEZZGTEUSA-N
MW529.72 g/mol
LogP11.31
Rot. Bonds6

About N-[4-(1,4,5,6,7,8-hexadeuterio-3-phenylnaphthalen-2-yl)phenyl]-N,4-diphenylaniline

N-[4-(1,4,5,6,7,8-hexadeuterio-3-phenylnaphthalen-2-yl)phenyl]-N,4-diphenylaniline (PubChem CID 176590504) has the molecular formula C40H29N and a molecular weight of 529.72 g/mol. Its IUPAC name is N-[4-(1,4,5,6,7,8-hexadeuterio-3-phenylnaphthalen-2-yl)phenyl]-N,4-diphenylaniline.

Molecular Properties

Compound NameN-[4-(1,4,5,6,7,8-hexadeuterio-3-phenylnaphthalen-2-yl)phenyl]-N,4-diphenylaniline
PubChem CID176590504
Molecular FormulaC40H29N
Molecular Weight529.72 g/mol
Exact Mass529.27
IUPAC NameN-[4-(1,4,5,6,7,8-hexadeuterio-3-phenylnaphthalen-2-yl)phenyl]-N,4-diphenylaniline
SMILES[2H]c1c([2H])c([2H])c2c([2H])c(-c3ccc(N(c4ccccc4)c4ccc(-c5ccccc5)cc4)cc3)c(-c3ccccc3)c([2H])c2c1[2H]
InChIInChI=1S/C40H29N/c1-4-12-30(13-5-1)31-20-24-37(25-21-31)41(36-18-8-3-9-19-36)38-26-22-33(23-27-38)40-29-35-17-11-10-16-34(35)28-39(40)32-14-6-2-7-15-32/h1-29H/i10D,11D,16D,17D,28D,29D
InChIKeyYKBWTEAZBOYSJA-VEZZGTEUSA-N
XLogP11.31
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.72
LogP ≤ 511.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2,3,4,5,6-pentadeuterio-N,N-bis(4-phenylphenyl)aniline
CID 89183809
N-[4-[3-[4-(1-adamantyl)phenyl]naphthalen-2-yl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline;N-[4-(1,4,5,6,7,8-hexadeuterio-3-phenylnaphthalen-2-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline;4-phenyl-N-(4-phenylphenyl)-N-[4-[3-(4-phenylphenyl)naphthalen-2-yl]phenyl]aniline
CID 158364670
N-[4-[2-[4-(N-phenylanilino)phenyl]phenyl]phenyl]-4-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
CID 121386996
N-phenyl-4-(4-phenylphenyl)-N-[4-[4-(N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]phenyl]aniline
CID 58925038
N,N-diphenyl-4-[4-(N-[4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]aniline;N,4-diphenyl-N-[4-[4-(N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline
CID 159598544
N,4-diphenyl-N-[4-[4-(4-phenyl-N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]phenyl]aniline;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]phenyl]aniline;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]phenyl]aniline;4-phenyl-N-[4-(4-phenylphenyl)phenyl]-N-[4-[4-(4-phenyl-N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]phenyl]aniline
CID 160679121
1-N,1-N-diphenyl-4-N-[4-[4-[4-[N-[4-(N-phenylanilino)phenyl]-4-(4-phenylphenyl)anilino]phenyl]phenyl]phenyl]-4-N-(4-phenylphenyl)benzene-1,4-diamine
CID 59601029
N,4-diphenyl-N-[4-[4-(4-phenyl-N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]phenyl]aniline;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]phenyl]aniline;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]phenyl]aniline
CID 158445844
N-phenyl-4-(4-phenylphenyl)-N-[4-[4-(N-[4-[4-[4-(N-[4-[4-(N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]phenyl]anilino)phenyl]phenyl]phenyl]anilino)phenyl]phenyl]aniline
CID 59510908
1-N-phenyl-4-N,4-N-bis(4-phenylphenyl)-1-N-[4-[4-[4-[4-(4-phenylphenyl)-N-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]anilino]phenyl]phenyl]phenyl]benzene-1,4-diamine
CID 59742279
1-N,1-N,4-N-triphenyl-4-N-(4-phenylphenyl)benzene-1,4-diamine
CID 59738711
4-phenyl-N-[4-(2-phenylphenyl)phenyl]-N-[4-(4-phenylphenyl)phenyl]aniline
CID 146665483

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,4,5,6,7,8-hexadeuterio-3-phenylnaphthalen-2-yl)phenyl]-N,4-diphenylaniline?
The IUPAC name of N-[4-(1,4,5,6,7,8-hexadeuterio-3-phenylnaphthalen-2-yl)phenyl]-N,4-diphenylaniline (CID 176590504) is N-[4-(1,4,5,6,7,8-hexadeuterio-3-phenylnaphthalen-2-yl)phenyl]-N,4-diphenylaniline.
What is the SMILES notation for N-[4-(1,4,5,6,7,8-hexadeuterio-3-phenylnaphthalen-2-yl)phenyl]-N,4-diphenylaniline?
The canonical SMILES for N-[4-(1,4,5,6,7,8-hexadeuterio-3-phenylnaphthalen-2-yl)phenyl]-N,4-diphenylaniline is [2H]c1c([2H])c([2H])c2c([2H])c(-c3ccc(N(c4ccccc4)c4ccc(-c5ccccc5)cc4)cc3)c(-c3ccccc3)c([2H])c2c1[2H].
What is the InChIKey of N-[4-(1,4,5,6,7,8-hexadeuterio-3-phenylnaphthalen-2-yl)phenyl]-N,4-diphenylaniline?
The InChIKey is YKBWTEAZBOYSJA-VEZZGTEUSA-N. The full InChI is InChI=1S/C40H29N/c1-4-12-30(13-5-1)31-20-24-37(25-21-31)41(36-18-8-3-9-19-36)38-26-22-33(23-27-38)40-29-35-17-11-10-16-34(35)28-39(40)32-14-6-2-7-15-32/h1-29H/i10D,11D,16D,17D,28D,29D.
What are the key properties of N-[4-(1,4,5,6,7,8-hexadeuterio-3-phenylnaphthalen-2-yl)phenyl]-N,4-diphenylaniline?
N-[4-(1,4,5,6,7,8-hexadeuterio-3-phenylnaphthalen-2-yl)phenyl]-N,4-diphenylaniline has a molecular weight of 529.72 g/mol, XLogP of 11.31, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,4,5,6,7,8-hexadeuterio-3-phenylnaphthalen-2-yl)phenyl]-N,4-diphenylaniline is sourced from PubChem (CID 176590504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).