N-(3-naphthalen-1-yl-4-phenylphenyl)-2-phenyl-N-(4-phenylphenyl)-[1]benzofuro[2,3-g][1,3]benzothiazol-9-amine

C53H34N2OS — CID 170396079

IUPACN-(3-naphthalen-1-yl-4-phenylphenyl)-2-phenyl-N-(4-phenylphenyl)-[1]benzofuro[2,3-g][1,3]benzothiazol-9-amine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccccc4)c(-c4cccc5ccccc45)c3)c3ccc4oc5ccc6nc(-c7ccccc7)sc6c5c4c3)cc2)cc1
InChIInChI=1S/C53H34N2OS/c1-4-13-35(14-5-1)36-23-25-40(26-24-36)55(41-27-29-44(37-15-6-2-7-16-37)46(33-41)45-22-12-20-38-17-10-11-21-43(38)45)42-28-31-49-47(34-42)51-50(56-49)32-30-48-52(51)57-53(54-48)39-18-8-3-9-19-39/h1-34H
InChIKeyHVRJPSOTQQKJBH-UHFFFAOYSA-N
MW746.94 g/mol
LogP15.49
Rot. Bonds7

About N-(3-naphthalen-1-yl-4-phenylphenyl)-2-phenyl-N-(4-phenylphenyl)-[1]benzofuro[2,3-g][1,3]benzothiazol-9-amine

N-(3-naphthalen-1-yl-4-phenylphenyl)-2-phenyl-N-(4-phenylphenyl)-[1]benzofuro[2,3-g][1,3]benzothiazol-9-amine (PubChem CID 170396079) has the molecular formula C53H34N2OS and a molecular weight of 746.94 g/mol. Its IUPAC name is N-(3-naphthalen-1-yl-4-phenylphenyl)-2-phenyl-N-(4-phenylphenyl)-[1]benzofuro[2,3-g][1,3]benzothiazol-9-amine.

Molecular Properties

Compound NameN-(3-naphthalen-1-yl-4-phenylphenyl)-2-phenyl-N-(4-phenylphenyl)-[1]benzofuro[2,3-g][1,3]benzothiazol-9-amine
PubChem CID170396079
Molecular FormulaC53H34N2OS
Molecular Weight746.94 g/mol
Exact Mass746.24
IUPAC NameN-(3-naphthalen-1-yl-4-phenylphenyl)-2-phenyl-N-(4-phenylphenyl)-[1]benzofuro[2,3-g][1,3]benzothiazol-9-amine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccccc4)c(-c4cccc5ccccc45)c3)c3ccc4oc5ccc6nc(-c7ccccc7)sc6c5c4c3)cc2)cc1
InChIInChI=1S/C53H34N2OS/c1-4-13-35(14-5-1)36-23-25-40(26-24-36)55(41-27-29-44(37-15-6-2-7-16-37)46(33-41)45-22-12-20-38-17-10-11-21-43(38)45)42-28-31-49-47(34-42)51-50(56-49)32-30-48-52(51)57-53(54-48)39-18-8-3-9-19-39/h1-34H
InChIKeyHVRJPSOTQQKJBH-UHFFFAOYSA-N
XLogP15.49
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.94
LogP ≤ 515.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-naphthalen-1-yl-3-phenylphenyl)-2-phenyl-N-(4-phenylphenyl)-[1]benzofuro[2,3-g][1,3]benzothiazol-8-amine
CID 167123529
N-(4-naphthalen-1-ylphenyl)-2-phenyl-N-(4-phenylphenyl)-[1]benzofuro[2,3-g][1,3]benzothiazol-8-amine
CID 167124499
N-(4-naphthalen-1-ylphenyl)-2-phenyl-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzothiazol-9-yl)phenyl]aniline
CID 167123156
4-naphthalen-2-yl-3-phenyl-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzothiazol-9-yl)phenyl]-N-(4-phenylphenyl)aniline
CID 167123546
N-(4-naphthalen-2-ylphenyl)-2-phenyl-N-(3-phenylphenyl)-[1]benzofuro[2,3-g][1,3]benzothiazol-9-amine
CID 167125349
N,N-di(dibenzofuran-2-yl)-2-phenyl-[1]benzofuro[2,3-g][1,3]benzothiazol-9-amine
CID 167124156
N-dibenzothiophen-3-yl-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzothiazol-9-yl)phenyl]dibenzothiophen-3-amine
CID 167125172
N-[4-(2-phenylnaphtho[2,1-g][1,3]benzothiazol-10-yl)phenyl]-N-(4-phenylphenyl)dibenzofuran-2-amine
CID 163531412
N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzothiazol-8-yl)phenyl]-N-(2-phenylphenyl)dibenzofuran-3-amine
CID 167124248
N-dibenzofuran-2-yl-N-(3,4-diphenylphenyl)-2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-7-amine
CID 171412044
5-naphthalen-1-yl-N,N-bis(4-phenylphenyl)naphtho[2,1-b][1]benzofuran-10-amine
CID 176844261
N-dibenzofuran-4-yl-N,2-diphenyl-[1]benzofuro[2,3-g][1,3]benzothiazol-9-amine
CID 167124154

Frequently Asked Questions

What is the IUPAC name of N-(3-naphthalen-1-yl-4-phenylphenyl)-2-phenyl-N-(4-phenylphenyl)-[1]benzofuro[2,3-g][1,3]benzothiazol-9-amine?
The IUPAC name of N-(3-naphthalen-1-yl-4-phenylphenyl)-2-phenyl-N-(4-phenylphenyl)-[1]benzofuro[2,3-g][1,3]benzothiazol-9-amine (CID 170396079) is N-(3-naphthalen-1-yl-4-phenylphenyl)-2-phenyl-N-(4-phenylphenyl)-[1]benzofuro[2,3-g][1,3]benzothiazol-9-amine.
What is the SMILES notation for N-(3-naphthalen-1-yl-4-phenylphenyl)-2-phenyl-N-(4-phenylphenyl)-[1]benzofuro[2,3-g][1,3]benzothiazol-9-amine?
The canonical SMILES for N-(3-naphthalen-1-yl-4-phenylphenyl)-2-phenyl-N-(4-phenylphenyl)-[1]benzofuro[2,3-g][1,3]benzothiazol-9-amine is c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)c(-c4cccc5ccccc45)c3)c3ccc4oc5ccc6nc(-c7ccccc7)sc6c5c4c3)cc2)cc1.
What is the InChIKey of N-(3-naphthalen-1-yl-4-phenylphenyl)-2-phenyl-N-(4-phenylphenyl)-[1]benzofuro[2,3-g][1,3]benzothiazol-9-amine?
The InChIKey is HVRJPSOTQQKJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H34N2OS/c1-4-13-35(14-5-1)36-23-25-40(26-24-36)55(41-27-29-44(37-15-6-2-7-16-37)46(33-41)45-22-12-20-38-17-10-11-21-43(38)45)42-28-31-49-47(34-42)51-50(56-49)32-30-48-52(51)57-53(54-48)39-18-8-3-9-19-39/h1-34H.
What are the key properties of N-(3-naphthalen-1-yl-4-phenylphenyl)-2-phenyl-N-(4-phenylphenyl)-[1]benzofuro[2,3-g][1,3]benzothiazol-9-amine?
N-(3-naphthalen-1-yl-4-phenylphenyl)-2-phenyl-N-(4-phenylphenyl)-[1]benzofuro[2,3-g][1,3]benzothiazol-9-amine has a molecular weight of 746.94 g/mol, XLogP of 15.49, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-naphthalen-1-yl-4-phenylphenyl)-2-phenyl-N-(4-phenylphenyl)-[1]benzofuro[2,3-g][1,3]benzothiazol-9-amine is sourced from PubChem (CID 170396079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).