7-N-dibenzothiophen-3-yl-7-N-[3-(N-naphthalen-2-ylanilino)phenyl]-2-N-phenyl-2-N-(2-phenylphenyl)dibenzothiophene-2,7-diamine

C64H43N3S2 — CID 131979897

IUPAC7-N-dibenzothiophen-3-yl-7-N-[3-(N-naphthalen-2-ylanilino)phenyl]-2-N-phenyl-2-N-(2-phenylphenyl)dibenzothiophene-2,7-diamine
SMILESc1ccc(-c2ccccc2N(c2ccccc2)c2ccc3sc4cc(N(c5cccc(N(c6ccccc6)c6ccc7ccccc7c6)c5)c5ccc6c(c5)sc5ccccc56)ccc4c3c2)cc1
InChIInChI=1S/C64H43N3S2/c1-4-18-45(19-5-1)55-27-12-14-29-60(55)67(48-23-8-3-9-24-48)52-35-38-62-59(41-52)58-37-34-54(43-64(58)69-62)66(53-33-36-57-56-28-13-15-30-61(56)68-63(57)42-53)50-26-16-25-49(40-50)65(47-21-6-2-7-22-47)51-32-31-44-17-10-11-20-46(44)39-51/h1-43H
InChIKeyKQSJNVHLMKKTIZ-UHFFFAOYSA-N
MW918.20 g/mol
LogP19.65
Rot. Bonds10

About 7-N-dibenzothiophen-3-yl-7-N-[3-(N-naphthalen-2-ylanilino)phenyl]-2-N-phenyl-2-N-(2-phenylphenyl)dibenzothiophene-2,7-diamine

7-N-dibenzothiophen-3-yl-7-N-[3-(N-naphthalen-2-ylanilino)phenyl]-2-N-phenyl-2-N-(2-phenylphenyl)dibenzothiophene-2,7-diamine (PubChem CID 131979897) has the molecular formula C64H43N3S2 and a molecular weight of 918.20 g/mol. Its IUPAC name is 7-N-dibenzothiophen-3-yl-7-N-[3-(N-naphthalen-2-ylanilino)phenyl]-2-N-phenyl-2-N-(2-phenylphenyl)dibenzothiophene-2,7-diamine.

Molecular Properties

Compound Name7-N-dibenzothiophen-3-yl-7-N-[3-(N-naphthalen-2-ylanilino)phenyl]-2-N-phenyl-2-N-(2-phenylphenyl)dibenzothiophene-2,7-diamine
PubChem CID131979897
Molecular FormulaC64H43N3S2
Molecular Weight918.20 g/mol
Exact Mass917.29
IUPAC Name7-N-dibenzothiophen-3-yl-7-N-[3-(N-naphthalen-2-ylanilino)phenyl]-2-N-phenyl-2-N-(2-phenylphenyl)dibenzothiophene-2,7-diamine
SMILESc1ccc(-c2ccccc2N(c2ccccc2)c2ccc3sc4cc(N(c5cccc(N(c6ccccc6)c6ccc7ccccc7c6)c5)c5ccc6c(c5)sc5ccccc56)ccc4c3c2)cc1
InChIInChI=1S/C64H43N3S2/c1-4-18-45(19-5-1)55-27-12-14-29-60(55)67(48-23-8-3-9-24-48)52-35-38-62-59(41-52)58-37-34-54(43-64(58)69-62)66(53-33-36-57-56-28-13-15-30-61(56)68-63(57)42-53)50-26-16-25-49(40-50)65(47-21-6-2-7-22-47)51-32-31-44-17-10-11-20-46(44)39-51/h1-43H
InChIKeyKQSJNVHLMKKTIZ-UHFFFAOYSA-N
XLogP19.65
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500918.20
LogP ≤ 519.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7-N-[3-(N-dibenzothiophen-2-ylanilino)phenyl]-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine;2-N,7-N-dinaphthalen-2-yl-2-N-phenyl-7-N-[3-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]dibenzothiophene-2,7-diamine;2-N,2-N-diphenyl-7-N-[3-(N-phenylanilino)phenyl]-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine
CID 161361054
7-N-dibenzothiophen-3-yl-2-N,2-N-dinaphthalen-2-yl-7-N-phenyldibenzothiophene-2,7-diamine
CID 134553264
N-(3-dibenzothiophen-2-ylphenyl)-N-(2-naphthalen-2-ylphenyl)dibenzothiophen-3-amine
CID 168766924
N-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-N-(2-phenylphenyl)dibenzothiophen-3-amine
CID 167411449
N-[4-[4-(N-dibenzothiophen-3-ylanilino)phenyl]phenyl]-N-phenyldibenzothiophen-3-amine;2-N,8-N-dinaphthalen-1-yl-2-N,8-N-diphenyldibenzothiophene-2,8-diamine;N,N-diphenyl-4-[4-(N-[4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]aniline
CID 161138976
2-dibenzothiophen-2-yl-N-(4-dibenzothiophen-3-ylphenyl)-N-[3-(4-naphthalen-2-ylphenyl)phenyl]aniline
CID 167325263
7-N-naphthalen-1-yl-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine
CID 146574134
8-bromo-N,N-dinaphthalen-2-yldibenzothiophen-3-amine;8-bromo-N-naphthalen-1-yl-N-phenyldibenzothiophen-3-amine;8-bromo-N-(4-naphthalen-1-ylphenyl)-N-phenyldibenzothiophen-3-amine;8-bromo-N-phenyl-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 158747098
N-dibenzothiophen-2-yl-N-(5-naphthalen-1-yl-2-phenylphenyl)dibenzothiophen-3-amine
CID 167235674
N-phenanthren-2-yl-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]dibenzothiophen-2-amine
CID 172502601
N-(2-dibenzothiophen-2-ylphenyl)-N-(4-naphthalen-1-ylphenyl)dibenzothiophen-3-amine
CID 167326130
N-[2-[3-(N-dibenzothiophen-3-yl-3-naphthalen-2-ylanilino)phenyl]phenyl]-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-9-amine
CID 167086451

Frequently Asked Questions

What is the IUPAC name of 7-N-dibenzothiophen-3-yl-7-N-[3-(N-naphthalen-2-ylanilino)phenyl]-2-N-phenyl-2-N-(2-phenylphenyl)dibenzothiophene-2,7-diamine?
The IUPAC name of 7-N-dibenzothiophen-3-yl-7-N-[3-(N-naphthalen-2-ylanilino)phenyl]-2-N-phenyl-2-N-(2-phenylphenyl)dibenzothiophene-2,7-diamine (CID 131979897) is 7-N-dibenzothiophen-3-yl-7-N-[3-(N-naphthalen-2-ylanilino)phenyl]-2-N-phenyl-2-N-(2-phenylphenyl)dibenzothiophene-2,7-diamine.
What is the SMILES notation for 7-N-dibenzothiophen-3-yl-7-N-[3-(N-naphthalen-2-ylanilino)phenyl]-2-N-phenyl-2-N-(2-phenylphenyl)dibenzothiophene-2,7-diamine?
The canonical SMILES for 7-N-dibenzothiophen-3-yl-7-N-[3-(N-naphthalen-2-ylanilino)phenyl]-2-N-phenyl-2-N-(2-phenylphenyl)dibenzothiophene-2,7-diamine is c1ccc(-c2ccccc2N(c2ccccc2)c2ccc3sc4cc(N(c5cccc(N(c6ccccc6)c6ccc7ccccc7c6)c5)c5ccc6c(c5)sc5ccccc56)ccc4c3c2)cc1.
What is the InChIKey of 7-N-dibenzothiophen-3-yl-7-N-[3-(N-naphthalen-2-ylanilino)phenyl]-2-N-phenyl-2-N-(2-phenylphenyl)dibenzothiophene-2,7-diamine?
The InChIKey is KQSJNVHLMKKTIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H43N3S2/c1-4-18-45(19-5-1)55-27-12-14-29-60(55)67(48-23-8-3-9-24-48)52-35-38-62-59(41-52)58-37-34-54(43-64(58)69-62)66(53-33-36-57-56-28-13-15-30-61(56)68-63(57)42-53)50-26-16-25-49(40-50)65(47-21-6-2-7-22-47)51-32-31-44-17-10-11-20-46(44)39-51/h1-43H.
What are the key properties of 7-N-dibenzothiophen-3-yl-7-N-[3-(N-naphthalen-2-ylanilino)phenyl]-2-N-phenyl-2-N-(2-phenylphenyl)dibenzothiophene-2,7-diamine?
7-N-dibenzothiophen-3-yl-7-N-[3-(N-naphthalen-2-ylanilino)phenyl]-2-N-phenyl-2-N-(2-phenylphenyl)dibenzothiophene-2,7-diamine has a molecular weight of 918.20 g/mol, XLogP of 19.65, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-dibenzothiophen-3-yl-7-N-[3-(N-naphthalen-2-ylanilino)phenyl]-2-N-phenyl-2-N-(2-phenylphenyl)dibenzothiophene-2,7-diamine is sourced from PubChem (CID 131979897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).