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

C55H36N2OS — CID 171455668

IUPAC3-phenyl-4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazol-7-yl)-N-(3-phenylphenyl)-N-(4-phenylphenyl)aniline
SMILESc1ccc(-c2ccc(N(c3cccc(-c4ccccc4)c3)c3ccc(-c4ccc5c(c4)sc4cc6oc(-c7ccccc7)nc6cc45)c(-c4ccccc4)c3)cc2)cc1
InChIInChI=1S/C55H36N2OS/c1-5-14-37(15-6-1)39-24-27-44(28-25-39)57(45-23-13-22-42(32-45)38-16-7-2-8-17-38)46-29-31-47(49(34-46)40-18-9-3-10-19-40)43-26-30-48-50-35-51-52(36-54(50)59-53(48)33-43)58-55(56-51)41-20-11-4-12-21-41/h1-36H
InChIKeyYLXCICXWBIYUAB-UHFFFAOYSA-N
MW772.97 g/mol
LogP16.00
Rot. Bonds8

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

3-phenyl-4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazol-7-yl)-N-(3-phenylphenyl)-N-(4-phenylphenyl)aniline (PubChem CID 171455668) has the molecular formula C55H36N2OS and a molecular weight of 772.97 g/mol. Its IUPAC name is 3-phenyl-4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazol-7-yl)-N-(3-phenylphenyl)-N-(4-phenylphenyl)aniline.

Molecular Properties

Compound Name3-phenyl-4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazol-7-yl)-N-(3-phenylphenyl)-N-(4-phenylphenyl)aniline
PubChem CID171455668
Molecular FormulaC55H36N2OS
Molecular Weight772.97 g/mol
Exact Mass772.25
IUPAC Name3-phenyl-4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazol-7-yl)-N-(3-phenylphenyl)-N-(4-phenylphenyl)aniline
SMILESc1ccc(-c2ccc(N(c3cccc(-c4ccccc4)c3)c3ccc(-c4ccc5c(c4)sc4cc6oc(-c7ccccc7)nc6cc45)c(-c4ccccc4)c3)cc2)cc1
InChIInChI=1S/C55H36N2OS/c1-5-14-37(15-6-1)39-24-27-44(28-25-39)57(45-23-13-22-42(32-45)38-16-7-2-8-17-38)46-29-31-47(49(34-46)40-18-9-3-10-19-40)43-26-30-48-50-35-51-52(36-54(50)59-53(48)33-43)58-55(56-51)41-20-11-4-12-21-41/h1-36H
InChIKeyYLXCICXWBIYUAB-UHFFFAOYSA-N
XLogP16.00
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.97
LogP ≤ 516.00
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
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-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazol-7-yl)phenyl]dibenzothiophen-2-amine
CID 171455633
N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazol-7-yl)phenyl]dibenzofuran-3-amine
CID 171455606
N-dibenzothiophen-3-yl-2-phenyl-N-(3-phenylphenyl)-[1]benzothiolo[2,3-f][1,3]benzoxazol-7-amine
CID 171456458
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
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-(3,4-diphenylphenyl)-2-phenyl-N-(4-phenylphenyl)-[1]benzofuro[3,2-f][1,3]benzoxazol-7-amine
CID 167128856
3-naphthalen-2-yl-N,4-diphenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-f][1,3]benzoxazol-8-yl)phenyl]aniline
CID 171455557
N-(3-naphthalen-2-yl-4-phenylphenyl)-N,2-diphenyl-4-(2-phenyl-[1]benzothiolo[2,3-f][1,3]benzoxazol-6-yl)aniline
CID 171456174
2-phenyl-N-(2-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]-[1]benzothiolo[2,3-f][1,3]benzoxazol-7-amine
CID 171455965
N-dibenzothiophen-2-yl-2-phenyl-N-(3-phenylphenyl)-[1]benzothiolo[3,2-f][1,3]benzoxazol-5-amine
CID 171455608

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazol-7-yl)-N-(3-phenylphenyl)-N-(4-phenylphenyl)aniline?
The IUPAC name of 3-phenyl-4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazol-7-yl)-N-(3-phenylphenyl)-N-(4-phenylphenyl)aniline (CID 171455668) is 3-phenyl-4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazol-7-yl)-N-(3-phenylphenyl)-N-(4-phenylphenyl)aniline.
What is the SMILES notation for 3-phenyl-4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazol-7-yl)-N-(3-phenylphenyl)-N-(4-phenylphenyl)aniline?
The canonical SMILES for 3-phenyl-4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazol-7-yl)-N-(3-phenylphenyl)-N-(4-phenylphenyl)aniline is c1ccc(-c2ccc(N(c3cccc(-c4ccccc4)c3)c3ccc(-c4ccc5c(c4)sc4cc6oc(-c7ccccc7)nc6cc45)c(-c4ccccc4)c3)cc2)cc1.
What is the InChIKey of 3-phenyl-4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazol-7-yl)-N-(3-phenylphenyl)-N-(4-phenylphenyl)aniline?
The InChIKey is YLXCICXWBIYUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H36N2OS/c1-5-14-37(15-6-1)39-24-27-44(28-25-39)57(45-23-13-22-42(32-45)38-16-7-2-8-17-38)46-29-31-47(49(34-46)40-18-9-3-10-19-40)43-26-30-48-50-35-51-52(36-54(50)59-53(48)33-43)58-55(56-51)41-20-11-4-12-21-41/h1-36H.
What are the key properties of 3-phenyl-4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazol-7-yl)-N-(3-phenylphenyl)-N-(4-phenylphenyl)aniline?
3-phenyl-4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazol-7-yl)-N-(3-phenylphenyl)-N-(4-phenylphenyl)aniline has a molecular weight of 772.97 g/mol, XLogP of 16.00, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazol-7-yl)-N-(3-phenylphenyl)-N-(4-phenylphenyl)aniline is sourced from PubChem (CID 171455668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).