3-N,3-N,7-N,7-N-tetrakis(4-phenylphenyl)dibenzothiophene-3,7-diamine

C60H42N2S — CID 121327972

IUPAC3-N,3-N,7-N,7-N-tetrakis(4-phenylphenyl)dibenzothiophene-3,7-diamine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc4c(c3)sc3cc(N(c5ccc(-c6ccccc6)cc5)c5ccc(-c6ccccc6)cc5)ccc34)cc2)cc1
InChIInChI=1S/C60H42N2S/c1-5-13-43(14-6-1)47-21-29-51(30-22-47)61(52-31-23-48(24-32-52)44-15-7-2-8-16-44)55-37-39-57-58-40-38-56(42-60(58)63-59(57)41-55)62(53-33-25-49(26-34-53)45-17-9-3-10-18-45)54-35-27-50(28-36-54)46-19-11-4-12-20-46/h1-42H
InChIKeyUPWKLIGZYMYYMT-UHFFFAOYSA-N
MW823.08 g/mol
LogP17.66
Rot. Bonds10

About 3-N,3-N,7-N,7-N-tetrakis(4-phenylphenyl)dibenzothiophene-3,7-diamine

3-N,3-N,7-N,7-N-tetrakis(4-phenylphenyl)dibenzothiophene-3,7-diamine (PubChem CID 121327972) has the molecular formula C60H42N2S and a molecular weight of 823.08 g/mol. Its IUPAC name is 3-N,3-N,7-N,7-N-tetrakis(4-phenylphenyl)dibenzothiophene-3,7-diamine.

Molecular Properties

Compound Name3-N,3-N,7-N,7-N-tetrakis(4-phenylphenyl)dibenzothiophene-3,7-diamine
PubChem CID121327972
Molecular FormulaC60H42N2S
Molecular Weight823.08 g/mol
Exact Mass822.31
IUPAC Name3-N,3-N,7-N,7-N-tetrakis(4-phenylphenyl)dibenzothiophene-3,7-diamine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc4c(c3)sc3cc(N(c5ccc(-c6ccccc6)cc5)c5ccc(-c6ccccc6)cc5)ccc34)cc2)cc1
InChIInChI=1S/C60H42N2S/c1-5-13-43(14-6-1)47-21-29-51(30-22-47)61(52-31-23-48(24-32-52)44-15-7-2-8-16-44)55-37-39-57-58-40-38-56(42-60(58)63-59(57)41-55)62(53-33-25-49(26-34-53)45-17-9-3-10-18-45)54-35-27-50(28-36-54)46-19-11-4-12-20-46/h1-42H
InChIKeyUPWKLIGZYMYYMT-UHFFFAOYSA-N
XLogP17.66
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.08
LogP ≤ 517.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-dibenzothiophen-3-yl-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 154031425
N,4-diphenyl-N-[4-(7-phenyldibenzothiophen-3-yl)phenyl]aniline
CID 118186820
N-(4-iodophenyl)-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 142715334
2-N,2-N-diphenyl-7-N-[4-[3-(N-phenylanilino)phenyl]phenyl]-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine
CID 131979910
N-[4-(4-phenylphenyl)phenyl]-N-tetraphenylen-2-yldibenzothiophen-3-amine
CID 139297951
N-phenyl-N-[4-(4-phenylphenyl)phenyl]-[1]benzothiolo[2,3-c]pyridin-7-amine
CID 166861466
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-2-yl-N-(4-phenylphenyl)-[1]benzothiolo[3,2-b][1]benzothiol-2-amine
CID 155135337
N-phenanthren-3-yl-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 118122758
N-dibenzothiophen-2-yl-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 90350979
5-bromo-1-N,3-N-di(dibenzothiophen-3-yl)-1-N-phenyl-3-N-(4-phenylphenyl)benzene-1,3-diamine
CID 122551935
7-N-dibenzothiophen-3-yl-3-N,3-N-diphenyl-7-N-(4-phenylphenyl)dibenzofuran-3,7-diamine
CID 146573933

Frequently Asked Questions

What is the IUPAC name of 3-N,3-N,7-N,7-N-tetrakis(4-phenylphenyl)dibenzothiophene-3,7-diamine?
The IUPAC name of 3-N,3-N,7-N,7-N-tetrakis(4-phenylphenyl)dibenzothiophene-3,7-diamine (CID 121327972) is 3-N,3-N,7-N,7-N-tetrakis(4-phenylphenyl)dibenzothiophene-3,7-diamine.
What is the SMILES notation for 3-N,3-N,7-N,7-N-tetrakis(4-phenylphenyl)dibenzothiophene-3,7-diamine?
The canonical SMILES for 3-N,3-N,7-N,7-N-tetrakis(4-phenylphenyl)dibenzothiophene-3,7-diamine is c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc4c(c3)sc3cc(N(c5ccc(-c6ccccc6)cc5)c5ccc(-c6ccccc6)cc5)ccc34)cc2)cc1.
What is the InChIKey of 3-N,3-N,7-N,7-N-tetrakis(4-phenylphenyl)dibenzothiophene-3,7-diamine?
The InChIKey is UPWKLIGZYMYYMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H42N2S/c1-5-13-43(14-6-1)47-21-29-51(30-22-47)61(52-31-23-48(24-32-52)44-15-7-2-8-16-44)55-37-39-57-58-40-38-56(42-60(58)63-59(57)41-55)62(53-33-25-49(26-34-53)45-17-9-3-10-18-45)54-35-27-50(28-36-54)46-19-11-4-12-20-46/h1-42H.
What are the key properties of 3-N,3-N,7-N,7-N-tetrakis(4-phenylphenyl)dibenzothiophene-3,7-diamine?
3-N,3-N,7-N,7-N-tetrakis(4-phenylphenyl)dibenzothiophene-3,7-diamine has a molecular weight of 823.08 g/mol, XLogP of 17.66, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,3-N,7-N,7-N-tetrakis(4-phenylphenyl)dibenzothiophene-3,7-diamine is sourced from PubChem (CID 121327972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).