2-N,7-N-di(dibenzothiophen-2-yl)-7-N-dibenzothiophen-3-yl-2-N-phenyldibenzothiophene-2,7-diamine

C54H32N2S4 — CID 130327123

IUPAC2-N,7-N-di(dibenzothiophen-2-yl)-7-N-dibenzothiophen-3-yl-2-N-phenyldibenzothiophene-2,7-diamine
SMILESc1ccc(N(c2ccc3sc4ccccc4c3c2)c2ccc3sc4cc(N(c5ccc6c(c5)sc5ccccc56)c5ccc6sc7ccccc7c6c5)ccc4c3c2)cc1
InChIInChI=1S/C54H32N2S4/c1-2-10-33(11-3-1)55(34-20-25-50-44(28-34)40-13-5-8-16-48(40)57-50)35-21-27-52-46(29-35)43-24-19-38(32-54(43)60-52)56(36-22-26-51-45(30-36)41-14-6-9-17-49(41)58-51)37-18-23-42-39-12-4-7-15-47(39)59-53(42)31-37/h1-32H
InChIKeyVVYFQHSOYMTJRE-UHFFFAOYSA-N
MW837.13 g/mol
LogP18.10
Rot. Bonds6

About 2-N,7-N-di(dibenzothiophen-2-yl)-7-N-dibenzothiophen-3-yl-2-N-phenyldibenzothiophene-2,7-diamine

2-N,7-N-di(dibenzothiophen-2-yl)-7-N-dibenzothiophen-3-yl-2-N-phenyldibenzothiophene-2,7-diamine (PubChem CID 130327123) has the molecular formula C54H32N2S4 and a molecular weight of 837.13 g/mol. Its IUPAC name is 2-N,7-N-di(dibenzothiophen-2-yl)-7-N-dibenzothiophen-3-yl-2-N-phenyldibenzothiophene-2,7-diamine.

Molecular Properties

Compound Name2-N,7-N-di(dibenzothiophen-2-yl)-7-N-dibenzothiophen-3-yl-2-N-phenyldibenzothiophene-2,7-diamine
PubChem CID130327123
Molecular FormulaC54H32N2S4
Molecular Weight837.13 g/mol
Exact Mass836.14
IUPAC Name2-N,7-N-di(dibenzothiophen-2-yl)-7-N-dibenzothiophen-3-yl-2-N-phenyldibenzothiophene-2,7-diamine
SMILESc1ccc(N(c2ccc3sc4ccccc4c3c2)c2ccc3sc4cc(N(c5ccc6c(c5)sc5ccccc56)c5ccc6sc7ccccc7c6c5)ccc4c3c2)cc1
InChIInChI=1S/C54H32N2S4/c1-2-10-33(11-3-1)55(34-20-25-50-44(28-34)40-13-5-8-16-48(40)57-50)35-21-27-52-46(29-35)43-24-19-38(32-54(43)60-52)56(36-22-26-51-45(30-36)41-14-6-9-17-49(41)58-51)37-18-23-42-39-12-4-7-15-47(39)59-53(42)31-37/h1-32H
InChIKeyVVYFQHSOYMTJRE-UHFFFAOYSA-N
XLogP18.10
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.13
LogP ≤ 518.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-N,2-N,7-N-triphenyl-7-N-triphenylen-2-yldibenzothiophene-2,7-diamine
CID 146576040
7-N-dibenzothiophen-3-yl-2-N,2-N-diphenyl-7-N-(3-silylphenyl)dibenzothiophene-2,7-diamine
CID 159001337
7-N-dibenzothiophen-3-yl-2-N,2-N-dinaphthalen-2-yl-7-N-phenyldibenzothiophene-2,7-diamine
CID 134553264
N-dibenzothiophen-3-yl-N-phenyl-10,16-dithiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(24),2,4(9),5,7,11,13,15(23),17,19,21-undecaen-7-amine
CID 162475544
7-N-dibenzothiophen-3-yl-2-N,2-N-diphenyl-7-N-[4-[3-(N-phenylanilino)phenyl]phenyl]dibenzothiophene-2,7-diamine
CID 131979873
N-dibenzothiophen-3-yl-N-phenylnaphtho[2,1-b][1]benzothiol-2-amine
CID 170039484
8-dibenzothiophen-3-yl-N-phenyl-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 90076252
7-N-(7-methyldibenzothiophen-2-yl)-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine
CID 139422457
2-N-dibenzothiophen-3-yl-2-N,7-N,7-N-triphenylphenanthrene-2,7-diamine
CID 170410437
N-dibenzothiophen-2-yl-N-(4-phenylphenyl)-[1]benzothiolo[3,2-b][1]benzothiol-2-amine
CID 155135337
7-N-naphtho[2,1-b][1]benzothiol-9-yl-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine
CID 146573607
N-dibenzothiophen-3-yl-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 154031425

Frequently Asked Questions

What is the IUPAC name of 2-N,7-N-di(dibenzothiophen-2-yl)-7-N-dibenzothiophen-3-yl-2-N-phenyldibenzothiophene-2,7-diamine?
The IUPAC name of 2-N,7-N-di(dibenzothiophen-2-yl)-7-N-dibenzothiophen-3-yl-2-N-phenyldibenzothiophene-2,7-diamine (CID 130327123) is 2-N,7-N-di(dibenzothiophen-2-yl)-7-N-dibenzothiophen-3-yl-2-N-phenyldibenzothiophene-2,7-diamine.
What is the SMILES notation for 2-N,7-N-di(dibenzothiophen-2-yl)-7-N-dibenzothiophen-3-yl-2-N-phenyldibenzothiophene-2,7-diamine?
The canonical SMILES for 2-N,7-N-di(dibenzothiophen-2-yl)-7-N-dibenzothiophen-3-yl-2-N-phenyldibenzothiophene-2,7-diamine is c1ccc(N(c2ccc3sc4ccccc4c3c2)c2ccc3sc4cc(N(c5ccc6c(c5)sc5ccccc56)c5ccc6sc7ccccc7c6c5)ccc4c3c2)cc1.
What is the InChIKey of 2-N,7-N-di(dibenzothiophen-2-yl)-7-N-dibenzothiophen-3-yl-2-N-phenyldibenzothiophene-2,7-diamine?
The InChIKey is VVYFQHSOYMTJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H32N2S4/c1-2-10-33(11-3-1)55(34-20-25-50-44(28-34)40-13-5-8-16-48(40)57-50)35-21-27-52-46(29-35)43-24-19-38(32-54(43)60-52)56(36-22-26-51-45(30-36)41-14-6-9-17-49(41)58-51)37-18-23-42-39-12-4-7-15-47(39)59-53(42)31-37/h1-32H.
What are the key properties of 2-N,7-N-di(dibenzothiophen-2-yl)-7-N-dibenzothiophen-3-yl-2-N-phenyldibenzothiophene-2,7-diamine?
2-N,7-N-di(dibenzothiophen-2-yl)-7-N-dibenzothiophen-3-yl-2-N-phenyldibenzothiophene-2,7-diamine has a molecular weight of 837.13 g/mol, XLogP of 18.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,7-N-di(dibenzothiophen-2-yl)-7-N-dibenzothiophen-3-yl-2-N-phenyldibenzothiophene-2,7-diamine is sourced from PubChem (CID 130327123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).