N-dibenzothiophen-2-yl-2-phenyl-N-(2-phenylphenyl)-[1]benzothiolo[3,2-e][1,3]benzoxazol-5-amine

C43H26N2OS2 — CID 171411779

IUPACN-dibenzothiophen-2-yl-2-phenyl-N-(2-phenylphenyl)-[1]benzothiolo[3,2-e][1,3]benzoxazol-5-amine
SMILESc1ccc(-c2nc3c(cc(N(c4ccc5sc6ccccc6c5c4)c4ccccc4-c4ccccc4)c4sc5ccccc5c43)o2)cc1
InChIInChI=1S/C43H26N2OS2/c1-3-13-27(14-4-1)30-17-7-10-20-34(30)45(29-23-24-39-33(25-29)31-18-8-11-21-37(31)47-39)35-26-36-41(44-43(46-36)28-15-5-2-6-16-28)40-32-19-9-12-22-38(32)48-42(35)40/h1-26H
InChIKeyHPCQJJSOXYMXIP-UHFFFAOYSA-N
MW650.83 g/mol
LogP13.37
Rot. Bonds5

About N-dibenzothiophen-2-yl-2-phenyl-N-(2-phenylphenyl)-[1]benzothiolo[3,2-e][1,3]benzoxazol-5-amine

N-dibenzothiophen-2-yl-2-phenyl-N-(2-phenylphenyl)-[1]benzothiolo[3,2-e][1,3]benzoxazol-5-amine (PubChem CID 171411779) has the molecular formula C43H26N2OS2 and a molecular weight of 650.83 g/mol. Its IUPAC name is N-dibenzothiophen-2-yl-2-phenyl-N-(2-phenylphenyl)-[1]benzothiolo[3,2-e][1,3]benzoxazol-5-amine.

Molecular Properties

Compound NameN-dibenzothiophen-2-yl-2-phenyl-N-(2-phenylphenyl)-[1]benzothiolo[3,2-e][1,3]benzoxazol-5-amine
PubChem CID171411779
Molecular FormulaC43H26N2OS2
Molecular Weight650.83 g/mol
Exact Mass650.15
IUPAC NameN-dibenzothiophen-2-yl-2-phenyl-N-(2-phenylphenyl)-[1]benzothiolo[3,2-e][1,3]benzoxazol-5-amine
SMILESc1ccc(-c2nc3c(cc(N(c4ccc5sc6ccccc6c5c4)c4ccccc4-c4ccccc4)c4sc5ccccc5c43)o2)cc1
InChIInChI=1S/C43H26N2OS2/c1-3-13-27(14-4-1)30-17-7-10-20-34(30)45(29-23-24-39-33(25-29)31-18-8-11-21-37(31)47-39)35-26-36-41(44-43(46-36)28-15-5-2-6-16-28)40-32-19-9-12-22-38(32)48-42(35)40/h1-26H
InChIKeyHPCQJJSOXYMXIP-UHFFFAOYSA-N
XLogP13.37
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.83
LogP ≤ 513.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzoxazol-5-yl)phenyl]-N-(4-phenylphenyl)aniline
CID 171411790
N-dibenzothiophen-2-yl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzoxazol-5-yl)phenyl]dibenzofuran-3-amine
CID 171411740
N-[4-(2,4-diphenyl-1,3-benzoxazol-7-yl)phenyl]-N-(2-phenylphenyl)dibenzothiophen-2-amine
CID 176785818
N-dibenzothiophen-4-yl-N-(4-naphthalen-1-ylphenyl)-2-phenyl-[1]benzofuro[3,2-e][1,3]benzoxazol-9-amine
CID 167123941
N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzoxazol-5-yl)phenyl]-N-(3-phenylphenyl)dibenzofuran-2-amine
CID 171411486
N-(1-phenyldibenzothiophen-4-yl)-N-(2-phenylphenyl)dibenzofuran-2-amine
CID 171435319
2-phenyl-N-(4-phenylphenyl)-N-[2-(4-phenylphenyl)phenyl]-[1]benzofuro[3,2-e][1,3]benzoxazol-5-amine
CID 167124784
N-dibenzothiophen-2-yl-2-phenyl-N-(3-phenylphenyl)naphtho[2,1-e][1,3]benzoxazol-10-amine
CID 174293841
N,N-bis(2-phenylphenyl)-35-thiaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.028,36.029,34]heptatriaconta-1(26),2,4,6,8,10,12,14,16,18,20(25),21,23,27,29,31,33,36-octadecaen-22-amine
CID 130465274
N,N-bis(2-phenylphenyl)-35-thiaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.028,36.029,34]heptatriaconta-1(26),2,4,6,8,10,12,14,16,18,20(25),21,23,27,29,31,33,36-octadecaen-23-amine
CID 130465164
N,N-di(dibenzothiophen-3-yl)-2-phenyl-[1]benzofuro[3,2-e][1,3]benzoxazol-9-amine
CID 167123968
2-phenyl-N-(2-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]-[1]benzothiolo[2,3-f][1,3]benzoxazol-7-amine
CID 171455965

Frequently Asked Questions

What is the IUPAC name of N-dibenzothiophen-2-yl-2-phenyl-N-(2-phenylphenyl)-[1]benzothiolo[3,2-e][1,3]benzoxazol-5-amine?
The IUPAC name of N-dibenzothiophen-2-yl-2-phenyl-N-(2-phenylphenyl)-[1]benzothiolo[3,2-e][1,3]benzoxazol-5-amine (CID 171411779) is N-dibenzothiophen-2-yl-2-phenyl-N-(2-phenylphenyl)-[1]benzothiolo[3,2-e][1,3]benzoxazol-5-amine.
What is the SMILES notation for N-dibenzothiophen-2-yl-2-phenyl-N-(2-phenylphenyl)-[1]benzothiolo[3,2-e][1,3]benzoxazol-5-amine?
The canonical SMILES for N-dibenzothiophen-2-yl-2-phenyl-N-(2-phenylphenyl)-[1]benzothiolo[3,2-e][1,3]benzoxazol-5-amine is c1ccc(-c2nc3c(cc(N(c4ccc5sc6ccccc6c5c4)c4ccccc4-c4ccccc4)c4sc5ccccc5c43)o2)cc1.
What is the InChIKey of N-dibenzothiophen-2-yl-2-phenyl-N-(2-phenylphenyl)-[1]benzothiolo[3,2-e][1,3]benzoxazol-5-amine?
The InChIKey is HPCQJJSOXYMXIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H26N2OS2/c1-3-13-27(14-4-1)30-17-7-10-20-34(30)45(29-23-24-39-33(25-29)31-18-8-11-21-37(31)47-39)35-26-36-41(44-43(46-36)28-15-5-2-6-16-28)40-32-19-9-12-22-38(32)48-42(35)40/h1-26H.
What are the key properties of N-dibenzothiophen-2-yl-2-phenyl-N-(2-phenylphenyl)-[1]benzothiolo[3,2-e][1,3]benzoxazol-5-amine?
N-dibenzothiophen-2-yl-2-phenyl-N-(2-phenylphenyl)-[1]benzothiolo[3,2-e][1,3]benzoxazol-5-amine has a molecular weight of 650.83 g/mol, XLogP of 13.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-dibenzothiophen-2-yl-2-phenyl-N-(2-phenylphenyl)-[1]benzothiolo[3,2-e][1,3]benzoxazol-5-amine is sourced from PubChem (CID 171411779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).