N-(4-naphthalen-1-ylnaphthalen-1-yl)-2-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-f][1,3]benzoxazol-10-amine

C51H32N2OS — CID 171455318

IUPACN-(4-naphthalen-1-ylnaphthalen-1-yl)-2-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-f][1,3]benzoxazol-10-amine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4cccc5ccccc45)c4ccccc34)c3c4nc(-c5ccccc5)oc4cc4c3sc3ccccc34)cc2)cc1
InChIInChI=1S/C51H32N2OS/c1-3-14-33(15-4-1)34-26-28-37(29-27-34)53(45-31-30-41(40-21-9-10-22-42(40)45)39-24-13-19-35-16-7-8-20-38(35)39)49-48-46(54-51(52-48)36-17-5-2-6-18-36)32-44-43-23-11-12-25-47(43)55-50(44)49/h1-32H
InChIKeyAAVUAWPDNONFKN-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[2,3-f][1,3]benzoxazol-10-amine

N-(4-naphthalen-1-ylnaphthalen-1-yl)-2-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-f][1,3]benzoxazol-10-amine (PubChem CID 171455318) 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[2,3-f][1,3]benzoxazol-10-amine.

Molecular Properties

Compound NameN-(4-naphthalen-1-ylnaphthalen-1-yl)-2-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-f][1,3]benzoxazol-10-amine
PubChem CID171455318
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[2,3-f][1,3]benzoxazol-10-amine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4cccc5ccccc45)c4ccccc34)c3c4nc(-c5ccccc5)oc4cc4c3sc3ccccc34)cc2)cc1
InChIInChI=1S/C51H32N2OS/c1-3-14-33(15-4-1)34-26-28-37(29-27-34)53(45-31-30-41(40-21-9-10-22-42(40)45)39-24-13-19-35-16-7-8-20-38(35)39)49-48-46(54-51(52-48)36-17-5-2-6-18-36)32-44-43-23-11-12-25-47(43)55-50(44)49/h1-32H
InChIKeyAAVUAWPDNONFKN-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

N-(4-naphthalen-1-ylnaphthalen-1-yl)-2-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[3,2-f][1,3]benzoxazol-8-amine
CID 171456313
4-N-dibenzothiophen-4-yl-4-N,7-N,7-N,2-tetraphenylbenzo[f][1,3]benzoxazole-4,7-diamine
CID 170247988
2-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzoxazol-5-yl)phenyl]-N-(4-phenylphenyl)aniline
CID 171411790
4-N,6-N-di(dibenzothiophen-4-yl)-6-N,2-diphenyl-4-N-(4-phenylphenyl)-1,3-benzoxazole-4,6-diamine
CID 170248158
N-dibenzothiophen-4-yl-N-(4-naphthalen-1-ylphenyl)-2-phenyl-[1]benzofuro[3,2-e][1,3]benzoxazol-9-amine
CID 167123941
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-dibenzothiophen-3-yl-N-(4-naphthalen-1-ylphenyl)-2-phenyl-[1]benzofuro[3,2-e][1,3]benzoxazol-5-amine
CID 167124695
N-(2-naphthalen-1-ylphenyl)-2-phenyl-N-(4-phenylphenyl)-[1]benzofuro[3,2-e][1,3]benzoxazol-5-amine
CID 167124873
3-(1,3-benzoxazol-2-yl)-N-naphthalen-2-yl-N-(4-phenylphenyl)dibenzothiophen-4-amine
CID 171754411
N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(4-naphthalen-1-yl-3-phenylphenyl)phenyl]-4-phenylaniline
CID 164831553
N-(3-naphthalen-1-ylphenyl)-2-phenyl-N-(4-phenylphenyl)-[1]benzofuro[3,2-f][1,3]benzoxazol-4-amine
CID 167127574

Frequently Asked Questions

What is the IUPAC name of N-(4-naphthalen-1-ylnaphthalen-1-yl)-2-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-f][1,3]benzoxazol-10-amine?
The IUPAC name of N-(4-naphthalen-1-ylnaphthalen-1-yl)-2-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-f][1,3]benzoxazol-10-amine (CID 171455318) is N-(4-naphthalen-1-ylnaphthalen-1-yl)-2-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-f][1,3]benzoxazol-10-amine.
What is the SMILES notation for N-(4-naphthalen-1-ylnaphthalen-1-yl)-2-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-f][1,3]benzoxazol-10-amine?
The canonical SMILES for N-(4-naphthalen-1-ylnaphthalen-1-yl)-2-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-f][1,3]benzoxazol-10-amine is c1ccc(-c2ccc(N(c3ccc(-c4cccc5ccccc45)c4ccccc34)c3c4nc(-c5ccccc5)oc4cc4c3sc3ccccc34)cc2)cc1.
What is the InChIKey of N-(4-naphthalen-1-ylnaphthalen-1-yl)-2-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-f][1,3]benzoxazol-10-amine?
The InChIKey is AAVUAWPDNONFKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H32N2OS/c1-3-14-33(15-4-1)34-26-28-37(29-27-34)53(45-31-30-41(40-21-9-10-22-42(40)45)39-24-13-19-35-16-7-8-20-38(35)39)49-48-46(54-51(52-48)36-17-5-2-6-18-36)32-44-43-23-11-12-25-47(43)55-50(44)49/h1-32H.
What are the key properties of N-(4-naphthalen-1-ylnaphthalen-1-yl)-2-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-f][1,3]benzoxazol-10-amine?
N-(4-naphthalen-1-ylnaphthalen-1-yl)-2-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-f][1,3]benzoxazol-10-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[2,3-f][1,3]benzoxazol-10-amine is sourced from PubChem (CID 171455318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).