N-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-g][1,3]benzoxazol-5-amine

C49H30N2OS2 — CID 171411809

IUPACN-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-g][1,3]benzoxazol-5-amine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4cccc5c4sc4ccccc45)cc3)c3cc4nc(-c5ccccc5)oc4c4c3sc3ccccc34)cc2)cc1
InChIInChI=1S/C49H30N2OS2/c1-3-12-31(13-4-1)32-22-26-35(27-23-32)51(36-28-24-33(25-29-36)37-18-11-19-39-38-16-7-9-20-43(38)53-47(37)39)42-30-41-46(52-49(50-41)34-14-5-2-6-15-34)45-40-17-8-10-21-44(40)54-48(42)45/h1-30H
InChIKeyBOCOUPYFWBDLPT-UHFFFAOYSA-N
MW726.93 g/mol
LogP15.03
Rot. Bonds6

About N-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-g][1,3]benzoxazol-5-amine

N-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-g][1,3]benzoxazol-5-amine (PubChem CID 171411809) has the molecular formula C49H30N2OS2 and a molecular weight of 726.93 g/mol. Its IUPAC name is N-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-g][1,3]benzoxazol-5-amine.

Molecular Properties

Compound NameN-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-g][1,3]benzoxazol-5-amine
PubChem CID171411809
Molecular FormulaC49H30N2OS2
Molecular Weight726.93 g/mol
Exact Mass726.18
IUPAC NameN-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-g][1,3]benzoxazol-5-amine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4cccc5c4sc4ccccc45)cc3)c3cc4nc(-c5ccccc5)oc4c4c3sc3ccccc34)cc2)cc1
InChIInChI=1S/C49H30N2OS2/c1-3-12-31(13-4-1)32-22-26-35(27-23-32)51(36-28-24-33(25-29-36)37-18-11-19-39-38-16-7-9-20-43(38)53-47(37)39)42-30-41-46(52-49(50-41)34-14-5-2-6-15-34)45-40-17-8-10-21-44(40)54-48(42)45/h1-30H
InChIKeyBOCOUPYFWBDLPT-UHFFFAOYSA-N
XLogP15.03
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.93
LogP ≤ 515.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N,4-diphenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzoxazol-5-yl)phenyl]aniline
CID 171411760
N-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-N-(4-phenylphenyl)-[1]benzofuro[3,2-f][1,3]benzoxazol-10-amine
CID 167127343
N-(4-dibenzothiophen-4-ylphenyl)-N,2-diphenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-5-amine
CID 171412035
N-(4-dibenzothiophen-4-ylphenyl)-3-phenyl-N-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-10-yl)phenyl]aniline
CID 167127935
4-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzoxazol-5-yl)phenyl]-N-(4-phenylphenyl)naphthalen-2-amine
CID 171412027
N,N-bis(4-dibenzothiophen-4-ylphenyl)-4-(4-phenylphenyl)aniline
CID 90263900
N-[4-(2-phenyl-1,3-benzoxazol-7-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 176785597
N-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-N-[4-(4-phenylphenyl)phenyl]dibenzothiophen-4-amine
CID 167396867
N-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline
CID 118405906
N-dibenzothiophen-4-yl-5-phenyl-N-(4-phenylphenyl)-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaen-18-amine
CID 176631678
N-(3-dibenzothiophen-4-ylphenyl)-2-phenyl-N-(4-phenylphenyl)-[1]benzofuro[2,3-f][1,3]benzoxazol-5-amine
CID 167128475
N,N-bis(4-dibenzothiophen-4-ylphenyl)-4-[4-(3,5-diphenylphenyl)phenyl]naphthalen-1-amine
CID 88988857

Frequently Asked Questions

What is the IUPAC name of N-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-g][1,3]benzoxazol-5-amine?
The IUPAC name of N-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-g][1,3]benzoxazol-5-amine (CID 171411809) is N-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-g][1,3]benzoxazol-5-amine.
What is the SMILES notation for N-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-g][1,3]benzoxazol-5-amine?
The canonical SMILES for N-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-g][1,3]benzoxazol-5-amine is c1ccc(-c2ccc(N(c3ccc(-c4cccc5c4sc4ccccc45)cc3)c3cc4nc(-c5ccccc5)oc4c4c3sc3ccccc34)cc2)cc1.
What is the InChIKey of N-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-g][1,3]benzoxazol-5-amine?
The InChIKey is BOCOUPYFWBDLPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H30N2OS2/c1-3-12-31(13-4-1)32-22-26-35(27-23-32)51(36-28-24-33(25-29-36)37-18-11-19-39-38-16-7-9-20-43(38)53-47(37)39)42-30-41-46(52-49(50-41)34-14-5-2-6-15-34)45-40-17-8-10-21-44(40)54-48(42)45/h1-30H.
What are the key properties of N-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-g][1,3]benzoxazol-5-amine?
N-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-g][1,3]benzoxazol-5-amine has a molecular weight of 726.93 g/mol, XLogP of 15.03, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-g][1,3]benzoxazol-5-amine is sourced from PubChem (CID 171411809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).