N-(4-naphthalen-1-ylnaphthalen-1-yl)-2-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[3,2-f][1,3]benzoxazol-8-amine

C51H32N2OS — CID 171456313

IUPACN-(4-naphthalen-1-ylnaphthalen-1-yl)-2-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[3,2-f][1,3]benzoxazol-8-amine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4cccc5ccccc45)c4ccccc34)c3cccc4c3sc3cc5oc(-c6ccccc6)nc5cc34)cc2)cc1
InChIInChI=1S/C51H32N2OS/c1-3-13-33(14-4-1)34-25-27-37(28-26-34)53(46-30-29-41(40-20-9-10-21-42(40)46)39-22-11-18-35-15-7-8-19-38(35)39)47-24-12-23-43-44-31-45-48(32-49(44)55-50(43)47)54-51(52-45)36-16-5-2-6-17-36/h1-32H
InChIKeyJUJXPBPVIHJVCO-UHFFFAOYSA-N
MW720.90 g/mol
LogP14.97
Rot. Bonds6

About N-(4-naphthalen-1-ylnaphthalen-1-yl)-2-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[3,2-f][1,3]benzoxazol-8-amine

N-(4-naphthalen-1-ylnaphthalen-1-yl)-2-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[3,2-f][1,3]benzoxazol-8-amine (PubChem CID 171456313) has the molecular formula C51H32N2OS and a molecular weight of 720.90 g/mol. Its IUPAC name is N-(4-naphthalen-1-ylnaphthalen-1-yl)-2-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[3,2-f][1,3]benzoxazol-8-amine.

Molecular Properties

Compound NameN-(4-naphthalen-1-ylnaphthalen-1-yl)-2-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[3,2-f][1,3]benzoxazol-8-amine
PubChem CID171456313
Molecular FormulaC51H32N2OS
Molecular Weight720.90 g/mol
Exact Mass720.22
IUPAC NameN-(4-naphthalen-1-ylnaphthalen-1-yl)-2-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[3,2-f][1,3]benzoxazol-8-amine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4cccc5ccccc45)c4ccccc34)c3cccc4c3sc3cc5oc(-c6ccccc6)nc5cc34)cc2)cc1
InChIInChI=1S/C51H32N2OS/c1-3-13-33(14-4-1)34-25-27-37(28-26-34)53(46-30-29-41(40-20-9-10-21-42(40)46)39-22-11-18-35-15-7-8-19-38(35)39)47-24-12-23-43-44-31-45-48(32-49(44)55-50(43)47)54-51(52-45)36-16-5-2-6-17-36/h1-32H
InChIKeyJUJXPBPVIHJVCO-UHFFFAOYSA-N
XLogP14.97
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.90
LogP ≤ 514.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-phenyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[2,3-f][1,3]benzoxazol-8-amine
CID 171455178
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-(4-naphthalen-1-ylnaphthalen-1-yl)-2-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-f][1,3]benzoxazol-10-amine
CID 171455318
N-(3-naphthalen-1-yl-4-phenylphenyl)-2-phenyl-N-(3-phenylphenyl)-[1]benzothiolo[3,2-f][1,3]benzoxazol-7-amine
CID 171456123
N-(2-naphthalen-1-ylphenyl)-2-phenyl-N-(4-phenylphenyl)-[1]benzofuro[3,2-f][1,3]benzoxazol-8-amine
CID 167127217
N-dibenzothiophen-4-yl-4-naphthalen-1-yl-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-1-amine
CID 177069412
N-(4-dibenzothiophen-4-ylphenyl)-N-(4-naphthalen-1-ylnaphthalen-1-yl)-6-phenyldibenzothiophen-4-amine
CID 167397345
N-dibenzofuran-3-yl-N,2-diphenyl-[1]benzothiolo[2,3-f][1,3]benzoxazol-8-amine
CID 171456221
N-dibenzofuran-3-yl-N-dibenzothiophen-2-yl-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazol-8-amine
CID 171456518
N-(4-dibenzothiophen-2-ylphenyl)-N-(4-naphthalen-1-ylnaphthalen-1-yl)-6-phenyldibenzothiophen-4-amine
CID 167396343
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
2-naphthalen-1-yl-N-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-7-yl)phenyl]-N-(4-phenylphenyl)aniline
CID 170776701

Frequently Asked Questions

What is the IUPAC name of N-(4-naphthalen-1-ylnaphthalen-1-yl)-2-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[3,2-f][1,3]benzoxazol-8-amine?
The IUPAC name of N-(4-naphthalen-1-ylnaphthalen-1-yl)-2-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[3,2-f][1,3]benzoxazol-8-amine (CID 171456313) is N-(4-naphthalen-1-ylnaphthalen-1-yl)-2-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[3,2-f][1,3]benzoxazol-8-amine.
What is the SMILES notation for N-(4-naphthalen-1-ylnaphthalen-1-yl)-2-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[3,2-f][1,3]benzoxazol-8-amine?
The canonical SMILES for N-(4-naphthalen-1-ylnaphthalen-1-yl)-2-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[3,2-f][1,3]benzoxazol-8-amine is c1ccc(-c2ccc(N(c3ccc(-c4cccc5ccccc45)c4ccccc34)c3cccc4c3sc3cc5oc(-c6ccccc6)nc5cc34)cc2)cc1.
What is the InChIKey of N-(4-naphthalen-1-ylnaphthalen-1-yl)-2-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[3,2-f][1,3]benzoxazol-8-amine?
The InChIKey is JUJXPBPVIHJVCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H32N2OS/c1-3-13-33(14-4-1)34-25-27-37(28-26-34)53(46-30-29-41(40-20-9-10-21-42(40)46)39-22-11-18-35-15-7-8-19-38(35)39)47-24-12-23-43-44-31-45-48(32-49(44)55-50(43)47)54-51(52-45)36-16-5-2-6-17-36/h1-32H.
What are the key properties of N-(4-naphthalen-1-ylnaphthalen-1-yl)-2-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[3,2-f][1,3]benzoxazol-8-amine?
N-(4-naphthalen-1-ylnaphthalen-1-yl)-2-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[3,2-f][1,3]benzoxazol-8-amine has a molecular weight of 720.90 g/mol, XLogP of 14.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-naphthalen-1-ylnaphthalen-1-yl)-2-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[3,2-f][1,3]benzoxazol-8-amine is sourced from PubChem (CID 171456313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).