N-dibenzothiophen-2-yl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-yl)phenyl]dibenzothiophen-2-amine

C49H28N2S4 — CID 171411457

IUPACN-dibenzothiophen-2-yl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-yl)phenyl]dibenzothiophen-2-amine
SMILESc1ccc(-c2nc3ccc4sc5ccc(-c6ccc(N(c7ccc8sc9ccccc9c8c7)c7ccc8sc9ccccc9c8c7)cc6)cc5c4c3s2)cc1
InChIInChI=1S/C49H28N2S4/c1-2-8-30(9-3-1)49-50-40-21-25-46-47(48(40)55-49)39-26-31(16-22-45(39)54-46)29-14-17-32(18-15-29)51(33-19-23-43-37(27-33)35-10-4-6-12-41(35)52-43)34-20-24-44-38(28-34)36-11-5-7-13-42(36)53-44/h1-28H
InChIKeyAZVXVNOODMMKAW-UHFFFAOYSA-N
MW773.05 g/mol
LogP16.20
Rot. Bonds5

About N-dibenzothiophen-2-yl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-yl)phenyl]dibenzothiophen-2-amine

N-dibenzothiophen-2-yl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-yl)phenyl]dibenzothiophen-2-amine (PubChem CID 171411457) has the molecular formula C49H28N2S4 and a molecular weight of 773.05 g/mol. Its IUPAC name is N-dibenzothiophen-2-yl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-yl)phenyl]dibenzothiophen-2-amine.

Molecular Properties

Compound NameN-dibenzothiophen-2-yl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-yl)phenyl]dibenzothiophen-2-amine
PubChem CID171411457
Molecular FormulaC49H28N2S4
Molecular Weight773.05 g/mol
Exact Mass772.11
IUPAC NameN-dibenzothiophen-2-yl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-yl)phenyl]dibenzothiophen-2-amine
SMILESc1ccc(-c2nc3ccc4sc5ccc(-c6ccc(N(c7ccc8sc9ccccc9c8c7)c7ccc8sc9ccccc9c8c7)cc6)cc5c4c3s2)cc1
InChIInChI=1S/C49H28N2S4/c1-2-8-30(9-3-1)49-50-40-21-25-46-47(48(40)55-49)39-26-31(16-22-45(39)54-46)29-14-17-32(18-15-29)51(33-19-23-43-37(27-33)35-10-4-6-12-41(35)52-43)34-20-24-44-38(28-34)36-11-5-7-13-42(36)53-44/h1-28H
InChIKeyAZVXVNOODMMKAW-UHFFFAOYSA-N
XLogP16.20
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.05
LogP ≤ 516.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-8-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 171411658
2-phenyl-N,N-bis(4-phenylphenyl)-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-amine
CID 171411837
N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-yl)phenyl]-4-(4-phenylphenyl)aniline
CID 171412021
N-dibenzothiophen-3-yl-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzothiazol-9-yl)phenyl]dibenzothiophen-3-amine
CID 167125172
2-phenyl-N-(3-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]-[1]benzothiolo[2,3-g][1,3]benzothiazol-8-amine
CID 171411267
N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-8-yl)phenyl]-3-(4-phenylphenyl)aniline
CID 171411412
2-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-yl)phenyl]-N-[4-(4-phenylnaphthalen-1-yl)phenyl]aniline
CID 171411318
N-dibenzothiophen-2-yl-N-[4-(2-phenylnaphtho[2,1-g][1,3]benzothiazol-9-yl)phenyl]dibenzofuran-2-amine
CID 163463694
N,8-di(dibenzothiophen-2-yl)-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 139552059
3-dibenzofuran-1-yl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-yl)phenyl]-N-(4-phenylphenyl)aniline
CID 171411605
N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-8-yl)phenyl]naphthalen-2-amine
CID 171411508
N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-9-yl)phenyl]dibenzothiophen-3-amine
CID 171411640

Frequently Asked Questions

What is the IUPAC name of N-dibenzothiophen-2-yl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-yl)phenyl]dibenzothiophen-2-amine?
The IUPAC name of N-dibenzothiophen-2-yl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-yl)phenyl]dibenzothiophen-2-amine (CID 171411457) is N-dibenzothiophen-2-yl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-yl)phenyl]dibenzothiophen-2-amine.
What is the SMILES notation for N-dibenzothiophen-2-yl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-yl)phenyl]dibenzothiophen-2-amine?
The canonical SMILES for N-dibenzothiophen-2-yl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-yl)phenyl]dibenzothiophen-2-amine is c1ccc(-c2nc3ccc4sc5ccc(-c6ccc(N(c7ccc8sc9ccccc9c8c7)c7ccc8sc9ccccc9c8c7)cc6)cc5c4c3s2)cc1.
What is the InChIKey of N-dibenzothiophen-2-yl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-yl)phenyl]dibenzothiophen-2-amine?
The InChIKey is AZVXVNOODMMKAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H28N2S4/c1-2-8-30(9-3-1)49-50-40-21-25-46-47(48(40)55-49)39-26-31(16-22-45(39)54-46)29-14-17-32(18-15-29)51(33-19-23-43-37(27-33)35-10-4-6-12-41(35)52-43)34-20-24-44-38(28-34)36-11-5-7-13-42(36)53-44/h1-28H.
What are the key properties of N-dibenzothiophen-2-yl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-yl)phenyl]dibenzothiophen-2-amine?
N-dibenzothiophen-2-yl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-yl)phenyl]dibenzothiophen-2-amine has a molecular weight of 773.05 g/mol, XLogP of 16.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-dibenzothiophen-2-yl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-yl)phenyl]dibenzothiophen-2-amine is sourced from PubChem (CID 171411457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).