3-N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-N,6-N,6-N,8-tetraphenyldibenzothiophene-3,6-diamine

C49H33N3S2 — CID 164805612

IUPAC3-N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-N,6-N,6-N,8-tetraphenyldibenzothiophene-3,6-diamine
SMILESc1ccc(-c2cc(N(c3ccccc3)c3ccccc3)c3sc4cc(N(c5ccccc5)c5cccc(-c6nc7ccccc7s6)c5)ccc4c3c2)cc1
InChIInChI=1S/C49H33N3S2/c1-5-16-34(17-6-1)36-31-43-42-29-28-41(33-47(42)53-48(43)45(32-36)52(38-21-9-3-10-22-38)39-23-11-4-12-24-39)51(37-19-7-2-8-20-37)40-25-15-18-35(30-40)49-50-44-26-13-14-27-46(44)54-49/h1-33H
InChIKeyRYUWFGMNKPCHBM-UHFFFAOYSA-N
MW727.96 g/mol
LogP14.94
Rot. Bonds8

About 3-N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-N,6-N,6-N,8-tetraphenyldibenzothiophene-3,6-diamine

3-N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-N,6-N,6-N,8-tetraphenyldibenzothiophene-3,6-diamine (PubChem CID 164805612) has the molecular formula C49H33N3S2 and a molecular weight of 727.96 g/mol. Its IUPAC name is 3-N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-N,6-N,6-N,8-tetraphenyldibenzothiophene-3,6-diamine.

Molecular Properties

Compound Name3-N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-N,6-N,6-N,8-tetraphenyldibenzothiophene-3,6-diamine
PubChem CID164805612
Molecular FormulaC49H33N3S2
Molecular Weight727.96 g/mol
Exact Mass727.21
IUPAC Name3-N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-N,6-N,6-N,8-tetraphenyldibenzothiophene-3,6-diamine
SMILESc1ccc(-c2cc(N(c3ccccc3)c3ccccc3)c3sc4cc(N(c5ccccc5)c5cccc(-c6nc7ccccc7s6)c5)ccc4c3c2)cc1
InChIInChI=1S/C49H33N3S2/c1-5-16-34(17-6-1)36-31-43-42-29-28-41(33-47(42)53-48(43)45(32-36)52(38-21-9-3-10-22-38)39-23-11-4-12-24-39)51(37-19-7-2-8-20-37)40-25-15-18-35(30-40)49-50-44-26-13-14-27-46(44)54-49/h1-33H
InChIKeyRYUWFGMNKPCHBM-UHFFFAOYSA-N
XLogP14.94
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.96
LogP ≤ 514.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-N,6-N,6-N,8-tetraphenyldibenzothiophene-3,6-diamine;2-N,2-N,6-N,6-N-tetrakis[4-(1,3-benzoxazol-2-yl)phenyl]-8-dibenzofuran-1-yldibenzothiophene-2,6-diamine
CID 165091402
2-N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-N-phenyl-3-N-(3-phenylphenyl)-3-N-(4-phenylphenyl)dibenzothiophene-2,3-diamine
CID 174247864
2-N,2-N,4-N,4-N,7-N-pentakis-phenyl-7-N-(4-phenylphenyl)dibenzothiophene-2,4,7-triamine
CID 160948013
N-[3-(2-phenyl-1,3-benzothiazol-5-yl)phenyl]-N-(3-phenylphenyl)dibenzothiophen-3-amine
CID 163963879
N-[4-[4-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]phenyl]phenyl]-N,4-diphenylaniline;N-[4-[4-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]phenyl]phenyl]-N-(4-phenylphenyl)naphthalen-1-amine;N-[4-[4-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 158722839
N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-phenyl-N-[4-(3-phenylphenyl)phenyl]-1,3-benzothiazol-6-amine
CID 159040137
N-[4-[4-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]phenyl]phenyl]-N-(4-phenylphenyl)naphthalen-1-amine
CID 59707513
N-[4-[4-(N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-phenylanilino)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 59707544
2-phenyl-N-(3-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]-[1]benzothiolo[2,3-g][1,3]benzothiazol-8-amine
CID 171411267
3-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzothiazol-10-yl)phenyl]-N-(3-phenylphenyl)aniline
CID 171455647
N-[4-(1,3-benzothiazol-2-yl)phenyl]-7-[4-[4-(1,3-benzothiazol-2-yl)-N-(3-phenylphenyl)anilino]phenyl]-9,9-dimethyl-N-(3-phenylphenyl)fluoren-2-amine
CID 155473393
4-[4-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]phenyl]-N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]aniline
CID 59707533

Frequently Asked Questions

What is the IUPAC name of 3-N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-N,6-N,6-N,8-tetraphenyldibenzothiophene-3,6-diamine?
The IUPAC name of 3-N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-N,6-N,6-N,8-tetraphenyldibenzothiophene-3,6-diamine (CID 164805612) is 3-N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-N,6-N,6-N,8-tetraphenyldibenzothiophene-3,6-diamine.
What is the SMILES notation for 3-N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-N,6-N,6-N,8-tetraphenyldibenzothiophene-3,6-diamine?
The canonical SMILES for 3-N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-N,6-N,6-N,8-tetraphenyldibenzothiophene-3,6-diamine is c1ccc(-c2cc(N(c3ccccc3)c3ccccc3)c3sc4cc(N(c5ccccc5)c5cccc(-c6nc7ccccc7s6)c5)ccc4c3c2)cc1.
What is the InChIKey of 3-N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-N,6-N,6-N,8-tetraphenyldibenzothiophene-3,6-diamine?
The InChIKey is RYUWFGMNKPCHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H33N3S2/c1-5-16-34(17-6-1)36-31-43-42-29-28-41(33-47(42)53-48(43)45(32-36)52(38-21-9-3-10-22-38)39-23-11-4-12-24-39)51(37-19-7-2-8-20-37)40-25-15-18-35(30-40)49-50-44-26-13-14-27-46(44)54-49/h1-33H.
What are the key properties of 3-N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-N,6-N,6-N,8-tetraphenyldibenzothiophene-3,6-diamine?
3-N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-N,6-N,6-N,8-tetraphenyldibenzothiophene-3,6-diamine has a molecular weight of 727.96 g/mol, XLogP of 14.94, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-N,6-N,6-N,8-tetraphenyldibenzothiophene-3,6-diamine is sourced from PubChem (CID 164805612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).