9-benzo[e][1,3]benzothiazol-2-yl-N-(3-naphthalen-2-ylphenyl)-N-phenyldibenzofuran-3-amine

C45H28N2OS — CID 177081500

IUPAC9-benzo[e][1,3]benzothiazol-2-yl-N-(3-naphthalen-2-ylphenyl)-N-phenyldibenzofuran-3-amine
SMILESc1ccc(N(c2cccc(-c3ccc4ccccc4c3)c2)c2ccc3c(c2)oc2cccc(-c4nc5c(ccc6ccccc65)s4)c23)cc1
InChIInChI=1S/C45H28N2OS/c1-2-14-34(15-3-1)47(35-16-8-13-32(27-35)33-21-20-29-10-4-5-12-31(29)26-33)36-23-24-38-41(28-36)48-40-19-9-18-39(43(38)40)45-46-44-37-17-7-6-11-30(37)22-25-42(44)49-45/h1-28H
InChIKeyHEDBOSNJYFLRQT-UHFFFAOYSA-N
MW644.80 g/mol
LogP13.31
Rot. Bonds5

About 9-benzo[e][1,3]benzothiazol-2-yl-N-(3-naphthalen-2-ylphenyl)-N-phenyldibenzofuran-3-amine

9-benzo[e][1,3]benzothiazol-2-yl-N-(3-naphthalen-2-ylphenyl)-N-phenyldibenzofuran-3-amine (PubChem CID 177081500) has the molecular formula C45H28N2OS and a molecular weight of 644.80 g/mol. Its IUPAC name is 9-benzo[e][1,3]benzothiazol-2-yl-N-(3-naphthalen-2-ylphenyl)-N-phenyldibenzofuran-3-amine.

Molecular Properties

Compound Name9-benzo[e][1,3]benzothiazol-2-yl-N-(3-naphthalen-2-ylphenyl)-N-phenyldibenzofuran-3-amine
PubChem CID177081500
Molecular FormulaC45H28N2OS
Molecular Weight644.80 g/mol
Exact Mass644.19
IUPAC Name9-benzo[e][1,3]benzothiazol-2-yl-N-(3-naphthalen-2-ylphenyl)-N-phenyldibenzofuran-3-amine
SMILESc1ccc(N(c2cccc(-c3ccc4ccccc4c3)c2)c2ccc3c(c2)oc2cccc(-c4nc5c(ccc6ccccc65)s4)c23)cc1
InChIInChI=1S/C45H28N2OS/c1-2-14-34(15-3-1)47(35-16-8-13-32(27-35)33-21-20-29-10-4-5-12-31(29)26-33)36-23-24-38-41(28-36)48-40-19-9-18-39(43(38)40)45-46-44-37-17-7-6-11-30(37)22-25-42(44)49-45/h1-28H
InChIKeyHEDBOSNJYFLRQT-UHFFFAOYSA-N
XLogP13.31
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.80
LogP ≤ 513.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-dibenzofuran-1-ylphenyl)-2-phenyl-N-(4-phenylphenyl)-[1]benzofuro[3,2-e][1,3]benzothiazol-8-amine
CID 167124225
N-(4-naphthalen-2-ylphenyl)-N-(3-phenylphenyl)-2-(4-phenylphenyl)-[1]benzofuro[3,2-e][1,3]benzothiazol-9-amine
CID 167123743
N-dibenzofuran-2-yl-N-(4-naphthalen-1-ylphenyl)-2-phenyl-[1]benzofuro[3,2-e][1,3]benzothiazol-8-amine
CID 167123376
N-(4-naphthalen-1-ylphenyl)-N-[4-(2-phenyl-[1]benzofuro[3,2-e][1,3]benzothiazol-8-yl)phenyl]dibenzofuran-2-amine
CID 167124136
3-[9-(4-dibenzothiophen-1-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-N,N-diphenylaniline
CID 171597111
N-[6-(3-naphthalen-2-ylphenyl)naphthalen-2-yl]-N-phenyldibenzofuran-3-amine
CID 174256551
N-(4-dibenzofuran-1-ylphenyl)-3-(4-naphthalen-2-ylphenyl)-N-(4-phenanthren-2-ylphenyl)aniline
CID 176810252
N-naphthalen-2-yl-9-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-N-(3-phenylphenyl)dibenzofuran-3-amine
CID 169280951
N-(3-dibenzofuran-1-ylphenyl)-N,3-bis(4-naphthalen-2-ylphenyl)aniline
CID 176810568
N-(3-phenylphenyl)-N-[3-[3-(4-phenyl-N-(6-phenylnaphthalen-2-yl)anilino)phenyl]phenyl]dibenzofuran-3-amine
CID 167086989
N-(4-naphthalen-2-ylphenyl)-5-phenyl-N-(3-phenylphenyl)naphtho[2,1-b][1]benzofuran-9-amine
CID 176775483
N-(4-naphthalen-2-ylphenyl)-N-(3-phenylphenyl)naphtho[2,1-b][1]benzofuran-2-amine
CID 170030395

Frequently Asked Questions

What is the IUPAC name of 9-benzo[e][1,3]benzothiazol-2-yl-N-(3-naphthalen-2-ylphenyl)-N-phenyldibenzofuran-3-amine?
The IUPAC name of 9-benzo[e][1,3]benzothiazol-2-yl-N-(3-naphthalen-2-ylphenyl)-N-phenyldibenzofuran-3-amine (CID 177081500) is 9-benzo[e][1,3]benzothiazol-2-yl-N-(3-naphthalen-2-ylphenyl)-N-phenyldibenzofuran-3-amine.
What is the SMILES notation for 9-benzo[e][1,3]benzothiazol-2-yl-N-(3-naphthalen-2-ylphenyl)-N-phenyldibenzofuran-3-amine?
The canonical SMILES for 9-benzo[e][1,3]benzothiazol-2-yl-N-(3-naphthalen-2-ylphenyl)-N-phenyldibenzofuran-3-amine is c1ccc(N(c2cccc(-c3ccc4ccccc4c3)c2)c2ccc3c(c2)oc2cccc(-c4nc5c(ccc6ccccc65)s4)c23)cc1.
What is the InChIKey of 9-benzo[e][1,3]benzothiazol-2-yl-N-(3-naphthalen-2-ylphenyl)-N-phenyldibenzofuran-3-amine?
The InChIKey is HEDBOSNJYFLRQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28N2OS/c1-2-14-34(15-3-1)47(35-16-8-13-32(27-35)33-21-20-29-10-4-5-12-31(29)26-33)36-23-24-38-41(28-36)48-40-19-9-18-39(43(38)40)45-46-44-37-17-7-6-11-30(37)22-25-42(44)49-45/h1-28H.
What are the key properties of 9-benzo[e][1,3]benzothiazol-2-yl-N-(3-naphthalen-2-ylphenyl)-N-phenyldibenzofuran-3-amine?
9-benzo[e][1,3]benzothiazol-2-yl-N-(3-naphthalen-2-ylphenyl)-N-phenyldibenzofuran-3-amine has a molecular weight of 644.80 g/mol, XLogP of 13.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzo[e][1,3]benzothiazol-2-yl-N-(3-naphthalen-2-ylphenyl)-N-phenyldibenzofuran-3-amine is sourced from PubChem (CID 177081500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).