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

C49H32N2OS — CID 171455965

IUPAC2-phenyl-N-(2-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]-[1]benzothiolo[2,3-f][1,3]benzoxazol-7-amine
SMILESc1ccc(-c2ccc(-c3ccc(N(c4ccc5c(c4)sc4cc6nc(-c7ccccc7)oc6cc45)c4ccccc4-c4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C49H32N2OS/c1-4-12-33(13-5-1)34-20-22-35(23-21-34)36-24-26-39(27-25-36)51(45-19-11-10-18-41(45)37-14-6-2-7-15-37)40-28-29-42-43-31-46-44(32-48(43)53-47(42)30-40)50-49(52-46)38-16-8-3-9-17-38/h1-32H
InChIKeyFGBRPYDLRUVUDG-UHFFFAOYSA-N
MW696.88 g/mol
LogP14.33
Rot. Bonds7

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

2-phenyl-N-(2-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]-[1]benzothiolo[2,3-f][1,3]benzoxazol-7-amine (PubChem CID 171455965) has the molecular formula C49H32N2OS and a molecular weight of 696.88 g/mol. Its IUPAC name is 2-phenyl-N-(2-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]-[1]benzothiolo[2,3-f][1,3]benzoxazol-7-amine.

Molecular Properties

Compound Name2-phenyl-N-(2-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]-[1]benzothiolo[2,3-f][1,3]benzoxazol-7-amine
PubChem CID171455965
Molecular FormulaC49H32N2OS
Molecular Weight696.88 g/mol
Exact Mass696.22
IUPAC Name2-phenyl-N-(2-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]-[1]benzothiolo[2,3-f][1,3]benzoxazol-7-amine
SMILESc1ccc(-c2ccc(-c3ccc(N(c4ccc5c(c4)sc4cc6nc(-c7ccccc7)oc6cc45)c4ccccc4-c4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C49H32N2OS/c1-4-12-33(13-5-1)34-20-22-35(23-21-34)36-24-26-39(27-25-36)51(45-19-11-10-18-41(45)37-14-6-2-7-15-37)40-28-29-42-43-31-46-44(32-48(43)53-47(42)30-40)50-49(52-46)38-16-8-3-9-17-38/h1-32H
InChIKeyFGBRPYDLRUVUDG-UHFFFAOYSA-N
XLogP14.33
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.88
LogP ≤ 514.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-phenyl-N-(2-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]-[1]benzothiolo[2,3-f][1,3]benzoxazol-7-amine with MolForge

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Related Compounds

N-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-5-yl)phenyl]-N-(2-phenylphenyl)dibenzothiophen-3-amine
CID 167127743
N-dibenzothiophen-3-yl-N,2-diphenyl-[1]benzothiolo[2,3-f][1,3]benzoxazol-6-amine
CID 171455127
N-dibenzothiophen-2-yl-N-dibenzothiophen-3-yl-2-phenyl-[1]benzothiolo[2,3-f][1,3]benzoxazol-5-amine
CID 171455407
5-N-[4-(1,3-benzoxazol-2-yl)phenyl]-5-N,9-N-diphenyl-9-N-(2-phenylphenyl)naphtho[2,1-b][1]benzothiole-5,9-diamine
CID 177116840
N-dibenzothiophen-2-yl-N-dibenzothiophen-3-yl-2-phenyl-[1]benzothiolo[2,3-f][1,3]benzoxazol-6-amine
CID 171456520
N-dibenzothiophen-3-yl-2-phenyl-N-(3-phenylphenyl)-[1]benzothiolo[2,3-f][1,3]benzoxazol-7-amine
CID 171456458
2-phenyl-N-(4-phenylphenyl)-N-[2-(4-phenylphenyl)phenyl]-[1]benzofuro[3,2-f][1,3]benzoxazol-6-amine
CID 167128133
N-dibenzothiophen-3-yl-N-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-6-yl)phenyl]dibenzothiophen-3-amine
CID 167127731
2-phenyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[2,3-f][1,3]benzoxazol-8-amine
CID 171455178
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-phenyl-N-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-6-yl)phenyl]-N-[4-(4-phenylphenyl)phenyl]aniline
CID 167127101
N-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-7-yl)phenyl]-N,2-bis(4-phenylphenyl)aniline
CID 167127227

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-N-(2-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]-[1]benzothiolo[2,3-f][1,3]benzoxazol-7-amine?
The IUPAC name of 2-phenyl-N-(2-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]-[1]benzothiolo[2,3-f][1,3]benzoxazol-7-amine (CID 171455965) is 2-phenyl-N-(2-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]-[1]benzothiolo[2,3-f][1,3]benzoxazol-7-amine.
What is the SMILES notation for 2-phenyl-N-(2-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]-[1]benzothiolo[2,3-f][1,3]benzoxazol-7-amine?
The canonical SMILES for 2-phenyl-N-(2-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]-[1]benzothiolo[2,3-f][1,3]benzoxazol-7-amine is c1ccc(-c2ccc(-c3ccc(N(c4ccc5c(c4)sc4cc6nc(-c7ccccc7)oc6cc45)c4ccccc4-c4ccccc4)cc3)cc2)cc1.
What is the InChIKey of 2-phenyl-N-(2-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]-[1]benzothiolo[2,3-f][1,3]benzoxazol-7-amine?
The InChIKey is FGBRPYDLRUVUDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H32N2OS/c1-4-12-33(13-5-1)34-20-22-35(23-21-34)36-24-26-39(27-25-36)51(45-19-11-10-18-41(45)37-14-6-2-7-15-37)40-28-29-42-43-31-46-44(32-48(43)53-47(42)30-40)50-49(52-46)38-16-8-3-9-17-38/h1-32H.
What are the key properties of 2-phenyl-N-(2-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]-[1]benzothiolo[2,3-f][1,3]benzoxazol-7-amine?
2-phenyl-N-(2-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]-[1]benzothiolo[2,3-f][1,3]benzoxazol-7-amine has a molecular weight of 696.88 g/mol, XLogP of 14.33, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-N-(2-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]-[1]benzothiolo[2,3-f][1,3]benzoxazol-7-amine is sourced from PubChem (CID 171455965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).