4-[4-[5-(1,3-benzoxazol-2-yl)naphtho[2,1-b][1]benzothiol-11-yl]-2,3,5,6-tetradeuteriophenyl]-2,3,5,6-tetradeuterio-N,N-diphenylaniline

C47H30N2OS — CID 171755117

IUPAC4-[4-[5-(1,3-benzoxazol-2-yl)naphtho[2,1-b][1]benzothiol-11-yl]-2,3,5,6-tetradeuteriophenyl]-2,3,5,6-tetradeuterio-N,N-diphenylaniline
SMILES[2H]c1c([2H])c(-c2cccc3sc4cc(-c5nc6ccccc6o5)c5ccccc5c4c23)c([2H])c([2H])c1-c1c([2H])c([2H])c(N(c2ccccc2)c2ccccc2)c([2H])c1[2H]
InChIInChI=1S/C47H30N2OS/c1-3-12-34(13-4-1)49(35-14-5-2-6-15-35)36-28-26-32(27-29-36)31-22-24-33(25-23-31)37-18-11-21-43-45(37)46-39-17-8-7-16-38(39)40(30-44(46)51-43)47-48-41-19-9-10-20-42(41)50-47/h1-30H/i22D,23D,24D,25D,26D,27D,28D,29D
InChIKeyRUDPYUVNXUUOFI-QBZZTLOZSA-N
MW678.89 g/mol
LogP13.82
Rot. Bonds6

About 4-[4-[5-(1,3-benzoxazol-2-yl)naphtho[2,1-b][1]benzothiol-11-yl]-2,3,5,6-tetradeuteriophenyl]-2,3,5,6-tetradeuterio-N,N-diphenylaniline

4-[4-[5-(1,3-benzoxazol-2-yl)naphtho[2,1-b][1]benzothiol-11-yl]-2,3,5,6-tetradeuteriophenyl]-2,3,5,6-tetradeuterio-N,N-diphenylaniline (PubChem CID 171755117) has the molecular formula C47H30N2OS and a molecular weight of 678.89 g/mol. Its IUPAC name is 4-[4-[5-(1,3-benzoxazol-2-yl)naphtho[2,1-b][1]benzothiol-11-yl]-2,3,5,6-tetradeuteriophenyl]-2,3,5,6-tetradeuterio-N,N-diphenylaniline.

Molecular Properties

Compound Name4-[4-[5-(1,3-benzoxazol-2-yl)naphtho[2,1-b][1]benzothiol-11-yl]-2,3,5,6-tetradeuteriophenyl]-2,3,5,6-tetradeuterio-N,N-diphenylaniline
PubChem CID171755117
Molecular FormulaC47H30N2OS
Molecular Weight678.89 g/mol
Exact Mass678.26
IUPAC Name4-[4-[5-(1,3-benzoxazol-2-yl)naphtho[2,1-b][1]benzothiol-11-yl]-2,3,5,6-tetradeuteriophenyl]-2,3,5,6-tetradeuterio-N,N-diphenylaniline
SMILES[2H]c1c([2H])c(-c2cccc3sc4cc(-c5nc6ccccc6o5)c5ccccc5c4c23)c([2H])c([2H])c1-c1c([2H])c([2H])c(N(c2ccccc2)c2ccccc2)c([2H])c1[2H]
InChIInChI=1S/C47H30N2OS/c1-3-12-34(13-4-1)49(35-14-5-2-6-15-35)36-28-26-32(27-29-36)31-22-24-33(25-23-31)37-18-11-21-43-45(37)46-39-17-8-7-16-38(39)40(30-44(46)51-43)47-48-41-19-9-10-20-42(41)50-47/h1-30H/i22D,23D,24D,25D,26D,27D,28D,29D
InChIKeyRUDPYUVNXUUOFI-QBZZTLOZSA-N
XLogP13.82
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.89
LogP ≤ 513.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[4-[5-(1,3-benzoxazol-2-yl)naphtho[2,1-b][1]benzothiol-11-yl]-2,3,5,6-tetradeuteriophenyl]-2,3,5,6-tetradeuterio-N,N-diphenylaniline with MolForge

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Related Compounds

4-[4-[5-(1,3-benzoxazol-2-yl)naphtho[2,1-b][1]benzofuran-11-yl]-2,3,5,6-tetradeuteriophenyl]-2,3,5,6-tetradeuterio-N,N-diphenylaniline
CID 171754399
N-[4-[7-(1,3-benzoxazol-2-yl)naphtho[1,2-b][1]benzothiol-4-yl]phenyl]-N,4-diphenylaniline
CID 175613332
9-(1,3-benzoxazol-2-yl)-N,N-diphenyldibenzothiophen-4-amine
CID 171754446
9-(1,3-benzoxazol-2-yl)-N-dibenzothiophen-3-yl-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-3-amine
CID 177081805
N-[9-(1,3-benzoxazol-2-yl)dibenzothiophen-3-yl]-N-dibenzofuran-3-yldibenzofuran-3-amine
CID 177082052
N-[9-(1,3-benzoxazol-2-yl)dibenzothiophen-3-yl]-N-dibenzofuran-2-yldibenzofuran-3-amine
CID 177081402
N-[9-(1,3-benzoxazol-2-yl)dibenzothiophen-3-yl]-N-phenylnaphtho[1,2-b][1]benzofuran-9-amine
CID 177081277
4-[9-(1,3-benzoxazol-2-yl)dibenzofuran-3-yl]-N,N-diphenylaniline
CID 177081739
2-[9-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-4-yl]-1,3-benzoxazole
CID 146955128
2,3,5,6-tetradeuterio-N-(3-dibenzothiophen-1-ylphenyl)-4-(3-naphthalen-1-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)aniline
CID 168767708
5-N-[4-(1,3-benzoxazol-2-yl)phenyl]-5-N,9-N-diphenyl-9-N-(2-phenylphenyl)naphtho[2,1-b][1]benzothiole-5,9-diamine
CID 177116840
N-[8-(1,3-benzoxazol-2-yl)dibenzothiophen-3-yl]-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-2-amine
CID 171755213

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-(1,3-benzoxazol-2-yl)naphtho[2,1-b][1]benzothiol-11-yl]-2,3,5,6-tetradeuteriophenyl]-2,3,5,6-tetradeuterio-N,N-diphenylaniline?
The IUPAC name of 4-[4-[5-(1,3-benzoxazol-2-yl)naphtho[2,1-b][1]benzothiol-11-yl]-2,3,5,6-tetradeuteriophenyl]-2,3,5,6-tetradeuterio-N,N-diphenylaniline (CID 171755117) is 4-[4-[5-(1,3-benzoxazol-2-yl)naphtho[2,1-b][1]benzothiol-11-yl]-2,3,5,6-tetradeuteriophenyl]-2,3,5,6-tetradeuterio-N,N-diphenylaniline.
What is the SMILES notation for 4-[4-[5-(1,3-benzoxazol-2-yl)naphtho[2,1-b][1]benzothiol-11-yl]-2,3,5,6-tetradeuteriophenyl]-2,3,5,6-tetradeuterio-N,N-diphenylaniline?
The canonical SMILES for 4-[4-[5-(1,3-benzoxazol-2-yl)naphtho[2,1-b][1]benzothiol-11-yl]-2,3,5,6-tetradeuteriophenyl]-2,3,5,6-tetradeuterio-N,N-diphenylaniline is [2H]c1c([2H])c(-c2cccc3sc4cc(-c5nc6ccccc6o5)c5ccccc5c4c23)c([2H])c([2H])c1-c1c([2H])c([2H])c(N(c2ccccc2)c2ccccc2)c([2H])c1[2H].
What is the InChIKey of 4-[4-[5-(1,3-benzoxazol-2-yl)naphtho[2,1-b][1]benzothiol-11-yl]-2,3,5,6-tetradeuteriophenyl]-2,3,5,6-tetradeuterio-N,N-diphenylaniline?
The InChIKey is RUDPYUVNXUUOFI-QBZZTLOZSA-N. The full InChI is InChI=1S/C47H30N2OS/c1-3-12-34(13-4-1)49(35-14-5-2-6-15-35)36-28-26-32(27-29-36)31-22-24-33(25-23-31)37-18-11-21-43-45(37)46-39-17-8-7-16-38(39)40(30-44(46)51-43)47-48-41-19-9-10-20-42(41)50-47/h1-30H/i22D,23D,24D,25D,26D,27D,28D,29D.
What are the key properties of 4-[4-[5-(1,3-benzoxazol-2-yl)naphtho[2,1-b][1]benzothiol-11-yl]-2,3,5,6-tetradeuteriophenyl]-2,3,5,6-tetradeuterio-N,N-diphenylaniline?
4-[4-[5-(1,3-benzoxazol-2-yl)naphtho[2,1-b][1]benzothiol-11-yl]-2,3,5,6-tetradeuteriophenyl]-2,3,5,6-tetradeuterio-N,N-diphenylaniline has a molecular weight of 678.89 g/mol, XLogP of 13.82, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-(1,3-benzoxazol-2-yl)naphtho[2,1-b][1]benzothiol-11-yl]-2,3,5,6-tetradeuteriophenyl]-2,3,5,6-tetradeuterio-N,N-diphenylaniline is sourced from PubChem (CID 171755117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).