N-(3-naphthalen-1-yl-4-phenylphenyl)-2-phenyl-N-(3-phenylphenyl)-[1]benzothiolo[3,2-f][1,3]benzoxazol-7-amine

C53H34N2OS — CID 171456123

IUPACN-(3-naphthalen-1-yl-4-phenylphenyl)-2-phenyl-N-(3-phenylphenyl)-[1]benzothiolo[3,2-f][1,3]benzoxazol-7-amine
SMILESc1ccc(-c2cccc(N(c3ccc(-c4ccccc4)c(-c4cccc5ccccc45)c3)c3ccc4c(c3)sc3cc5oc(-c6ccccc6)nc5cc34)c2)cc1
InChIInChI=1S/C53H34N2OS/c1-4-14-35(15-5-1)39-22-12-23-40(30-39)55(41-26-28-44(36-16-6-2-7-17-36)47(31-41)45-25-13-21-37-18-10-11-24-43(37)45)42-27-29-46-48-33-49-50(34-52(48)57-51(46)32-42)56-53(54-49)38-19-8-3-9-20-38/h1-34H
InChIKeyCJLRLJCOBKQAPG-UHFFFAOYSA-N
MW746.94 g/mol
LogP15.49
Rot. Bonds7

About N-(3-naphthalen-1-yl-4-phenylphenyl)-2-phenyl-N-(3-phenylphenyl)-[1]benzothiolo[3,2-f][1,3]benzoxazol-7-amine

N-(3-naphthalen-1-yl-4-phenylphenyl)-2-phenyl-N-(3-phenylphenyl)-[1]benzothiolo[3,2-f][1,3]benzoxazol-7-amine (PubChem CID 171456123) has the molecular formula C53H34N2OS and a molecular weight of 746.94 g/mol. Its IUPAC name is N-(3-naphthalen-1-yl-4-phenylphenyl)-2-phenyl-N-(3-phenylphenyl)-[1]benzothiolo[3,2-f][1,3]benzoxazol-7-amine.

Molecular Properties

Compound NameN-(3-naphthalen-1-yl-4-phenylphenyl)-2-phenyl-N-(3-phenylphenyl)-[1]benzothiolo[3,2-f][1,3]benzoxazol-7-amine
PubChem CID171456123
Molecular FormulaC53H34N2OS
Molecular Weight746.94 g/mol
Exact Mass746.24
IUPAC NameN-(3-naphthalen-1-yl-4-phenylphenyl)-2-phenyl-N-(3-phenylphenyl)-[1]benzothiolo[3,2-f][1,3]benzoxazol-7-amine
SMILESc1ccc(-c2cccc(N(c3ccc(-c4ccccc4)c(-c4cccc5ccccc45)c3)c3ccc4c(c3)sc3cc5oc(-c6ccccc6)nc5cc34)c2)cc1
InChIInChI=1S/C53H34N2OS/c1-4-14-35(15-5-1)39-22-12-23-40(30-39)55(41-26-28-44(36-16-6-2-7-17-36)47(31-41)45-25-13-21-37-18-10-11-24-43(37)45)42-27-29-46-48-33-49-50(34-52(48)57-51(46)32-42)56-53(54-49)38-19-8-3-9-20-38/h1-34H
InChIKeyCJLRLJCOBKQAPG-UHFFFAOYSA-N
XLogP15.49
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.94
LogP ≤ 515.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-naphthalen-1-yl-3-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-f][1,3]benzoxazol-7-yl)phenyl]-N-(3-phenylphenyl)aniline
CID 171455953
3-phenyl-4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazol-7-yl)-N-(3-phenylphenyl)-N-(4-phenylphenyl)aniline
CID 171455668
N-dibenzothiophen-3-yl-2-phenyl-N-(3-phenylphenyl)-[1]benzothiolo[2,3-f][1,3]benzoxazol-7-amine
CID 171456458
N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazol-7-yl)phenyl]dibenzothiophen-2-amine
CID 171455633
3-naphthalen-2-yl-N,4-diphenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazol-8-yl)phenyl]aniline
CID 171455439
N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazol-7-yl)phenyl]dibenzofuran-3-amine
CID 171455606
N-dibenzothiophen-2-yl-2-phenyl-N-(3-phenylphenyl)-[1]benzothiolo[3,2-f][1,3]benzoxazol-5-amine
CID 171455608
N-dibenzothiophen-3-yl-N,2-diphenyl-[1]benzothiolo[2,3-f][1,3]benzoxazol-6-amine
CID 171455127
N-(4-naphthalen-1-ylphenyl)-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-9-yl)phenyl]dibenzothiophen-3-amine
CID 167124823
N-(4-naphthalen-1-ylnaphthalen-1-yl)-2-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[3,2-f][1,3]benzoxazol-8-amine
CID 171456313
N-dibenzothiophen-2-yl-N-dibenzothiophen-3-yl-2-phenyl-[1]benzothiolo[2,3-f][1,3]benzoxazol-6-amine
CID 171456520
3-dibenzofuran-4-yl-N-[4-(2-phenyl-[1]benzothiolo[2,3-f][1,3]benzoxazol-7-yl)phenyl]-N-(4-phenylphenyl)aniline
CID 171455497

Frequently Asked Questions

What is the IUPAC name of N-(3-naphthalen-1-yl-4-phenylphenyl)-2-phenyl-N-(3-phenylphenyl)-[1]benzothiolo[3,2-f][1,3]benzoxazol-7-amine?
The IUPAC name of N-(3-naphthalen-1-yl-4-phenylphenyl)-2-phenyl-N-(3-phenylphenyl)-[1]benzothiolo[3,2-f][1,3]benzoxazol-7-amine (CID 171456123) is N-(3-naphthalen-1-yl-4-phenylphenyl)-2-phenyl-N-(3-phenylphenyl)-[1]benzothiolo[3,2-f][1,3]benzoxazol-7-amine.
What is the SMILES notation for N-(3-naphthalen-1-yl-4-phenylphenyl)-2-phenyl-N-(3-phenylphenyl)-[1]benzothiolo[3,2-f][1,3]benzoxazol-7-amine?
The canonical SMILES for N-(3-naphthalen-1-yl-4-phenylphenyl)-2-phenyl-N-(3-phenylphenyl)-[1]benzothiolo[3,2-f][1,3]benzoxazol-7-amine is c1ccc(-c2cccc(N(c3ccc(-c4ccccc4)c(-c4cccc5ccccc45)c3)c3ccc4c(c3)sc3cc5oc(-c6ccccc6)nc5cc34)c2)cc1.
What is the InChIKey of N-(3-naphthalen-1-yl-4-phenylphenyl)-2-phenyl-N-(3-phenylphenyl)-[1]benzothiolo[3,2-f][1,3]benzoxazol-7-amine?
The InChIKey is CJLRLJCOBKQAPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H34N2OS/c1-4-14-35(15-5-1)39-22-12-23-40(30-39)55(41-26-28-44(36-16-6-2-7-17-36)47(31-41)45-25-13-21-37-18-10-11-24-43(37)45)42-27-29-46-48-33-49-50(34-52(48)57-51(46)32-42)56-53(54-49)38-19-8-3-9-20-38/h1-34H.
What are the key properties of N-(3-naphthalen-1-yl-4-phenylphenyl)-2-phenyl-N-(3-phenylphenyl)-[1]benzothiolo[3,2-f][1,3]benzoxazol-7-amine?
N-(3-naphthalen-1-yl-4-phenylphenyl)-2-phenyl-N-(3-phenylphenyl)-[1]benzothiolo[3,2-f][1,3]benzoxazol-7-amine has a molecular weight of 746.94 g/mol, XLogP of 15.49, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-naphthalen-1-yl-4-phenylphenyl)-2-phenyl-N-(3-phenylphenyl)-[1]benzothiolo[3,2-f][1,3]benzoxazol-7-amine is sourced from PubChem (CID 171456123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).