N-[4-[7-(1,3-benzoxazol-2-yl)naphtho[1,2-b][1]benzothiol-4-yl]phenyl]-N,4-diphenylaniline

C47H30N2OS — CID 175613332

IUPACN-[4-[7-(1,3-benzoxazol-2-yl)naphtho[1,2-b][1]benzothiol-4-yl]phenyl]-N,4-diphenylaniline
SMILESc1ccc(-c2ccc(N(c3ccccc3)c3ccc(-c4cccc5c4ccc4c5sc5cccc(-c6nc7ccccc7o6)c54)cc3)cc2)cc1
InChIInChI=1S/C47H30N2OS/c1-3-11-31(12-4-1)32-21-25-35(26-22-32)49(34-13-5-2-6-14-34)36-27-23-33(24-28-36)37-15-9-16-39-38(37)29-30-40-45-41(17-10-20-44(45)51-46(39)40)47-48-42-18-7-8-19-43(42)50-47/h1-30H
InChIKeyBVPGMHDNQQDLPS-UHFFFAOYSA-N
MW670.84 g/mol
LogP13.82
Rot. Bonds6

About N-[4-[7-(1,3-benzoxazol-2-yl)naphtho[1,2-b][1]benzothiol-4-yl]phenyl]-N,4-diphenylaniline

N-[4-[7-(1,3-benzoxazol-2-yl)naphtho[1,2-b][1]benzothiol-4-yl]phenyl]-N,4-diphenylaniline (PubChem CID 175613332) has the molecular formula C47H30N2OS and a molecular weight of 670.84 g/mol. Its IUPAC name is N-[4-[7-(1,3-benzoxazol-2-yl)naphtho[1,2-b][1]benzothiol-4-yl]phenyl]-N,4-diphenylaniline.

Molecular Properties

Compound NameN-[4-[7-(1,3-benzoxazol-2-yl)naphtho[1,2-b][1]benzothiol-4-yl]phenyl]-N,4-diphenylaniline
PubChem CID175613332
Molecular FormulaC47H30N2OS
Molecular Weight670.84 g/mol
Exact Mass670.21
IUPAC NameN-[4-[7-(1,3-benzoxazol-2-yl)naphtho[1,2-b][1]benzothiol-4-yl]phenyl]-N,4-diphenylaniline
SMILESc1ccc(-c2ccc(N(c3ccccc3)c3ccc(-c4cccc5c4ccc4c5sc5cccc(-c6nc7ccccc7o6)c54)cc3)cc2)cc1
InChIInChI=1S/C47H30N2OS/c1-3-11-31(12-4-1)32-21-25-35(26-22-32)49(34-13-5-2-6-14-34)36-27-23-33(24-28-36)37-15-9-16-39-38(37)29-30-40-45-41(17-10-20-44(45)51-46(39)40)47-48-42-18-7-8-19-43(42)50-47/h1-30H
InChIKeyBVPGMHDNQQDLPS-UHFFFAOYSA-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 ≤ 500670.84
LogP ≤ 513.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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
4-[9-(1,3-benzoxazol-2-yl)dibenzofuran-3-yl]-N,N-diphenylaniline
CID 177081739
3-(1,3-benzoxazol-2-yl)-N-naphthalen-2-yl-N-(4-phenylphenyl)dibenzothiophen-4-amine
CID 171754411
2-[9-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-4-yl]-1,3-benzoxazole
CID 146955128
N-[9-(1,3-benzoxazol-2-yl)dibenzothiophen-3-yl]-N-dibenzofuran-3-yldibenzofuran-3-amine
CID 177082052
9-(1,3-benzoxazol-2-yl)-N-(3-phenylphenyl)-N-(4-phenylphenyl)dibenzofuran-2-amine
CID 177081472
9-(1,3-benzoxazol-2-yl)-N-(4-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine
CID 171755218
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
N-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-N-(3-phenylphenyl)-[1]benzofuro[2,3-f][1,3]benzoxazol-7-amine
CID 167129750
N-[9-(1,3-benzoxazol-2-yl)dibenzothiophen-3-yl]-N-(3-phenylphenyl)dibenzofuran-4-amine
CID 177082409
2-[9-[4-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-4-yl]-1,3-benzoxazole
CID 148968243

Frequently Asked Questions

What is the IUPAC name of N-[4-[7-(1,3-benzoxazol-2-yl)naphtho[1,2-b][1]benzothiol-4-yl]phenyl]-N,4-diphenylaniline?
The IUPAC name of N-[4-[7-(1,3-benzoxazol-2-yl)naphtho[1,2-b][1]benzothiol-4-yl]phenyl]-N,4-diphenylaniline (CID 175613332) is N-[4-[7-(1,3-benzoxazol-2-yl)naphtho[1,2-b][1]benzothiol-4-yl]phenyl]-N,4-diphenylaniline.
What is the SMILES notation for N-[4-[7-(1,3-benzoxazol-2-yl)naphtho[1,2-b][1]benzothiol-4-yl]phenyl]-N,4-diphenylaniline?
The canonical SMILES for N-[4-[7-(1,3-benzoxazol-2-yl)naphtho[1,2-b][1]benzothiol-4-yl]phenyl]-N,4-diphenylaniline is c1ccc(-c2ccc(N(c3ccccc3)c3ccc(-c4cccc5c4ccc4c5sc5cccc(-c6nc7ccccc7o6)c54)cc3)cc2)cc1.
What is the InChIKey of N-[4-[7-(1,3-benzoxazol-2-yl)naphtho[1,2-b][1]benzothiol-4-yl]phenyl]-N,4-diphenylaniline?
The InChIKey is BVPGMHDNQQDLPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H30N2OS/c1-3-11-31(12-4-1)32-21-25-35(26-22-32)49(34-13-5-2-6-14-34)36-27-23-33(24-28-36)37-15-9-16-39-38(37)29-30-40-45-41(17-10-20-44(45)51-46(39)40)47-48-42-18-7-8-19-43(42)50-47/h1-30H.
What are the key properties of N-[4-[7-(1,3-benzoxazol-2-yl)naphtho[1,2-b][1]benzothiol-4-yl]phenyl]-N,4-diphenylaniline?
N-[4-[7-(1,3-benzoxazol-2-yl)naphtho[1,2-b][1]benzothiol-4-yl]phenyl]-N,4-diphenylaniline has a molecular weight of 670.84 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 N-[4-[7-(1,3-benzoxazol-2-yl)naphtho[1,2-b][1]benzothiol-4-yl]phenyl]-N,4-diphenylaniline is sourced from PubChem (CID 175613332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).