1-N,3-N-di(dibenzothiophen-2-yl)-1-N,3-N-bis(3-methylphenyl)-5-N,5-N-diphenylbenzene-1,3,5-triamine

C56H41N3S2 — CID 118605031

IUPAC1-N,3-N-di(dibenzothiophen-2-yl)-1-N,3-N-bis(3-methylphenyl)-5-N,5-N-diphenylbenzene-1,3,5-triamine
SMILESCc1cccc(N(c2cc(N(c3ccccc3)c3ccccc3)cc(N(c3cccc(C)c3)c3ccc4sc5ccccc5c4c3)c2)c2ccc3sc4ccccc4c3c2)c1
InChIInChI=1S/C56H41N3S2/c1-38-15-13-21-42(31-38)58(44-27-29-55-51(36-44)49-23-9-11-25-53(49)60-55)47-33-46(57(40-17-5-3-6-18-40)41-19-7-4-8-20-41)34-48(35-47)59(43-22-14-16-39(2)32-43)45-28-30-56-52(37-45)50-24-10-12-26-54(50)61-56/h3-37H,1-2H3
InChIKeyGYOFUQHOAIOTKR-UHFFFAOYSA-N
MW820.10 g/mol
LogP17.45
Rot. Bonds9

About 1-N,3-N-di(dibenzothiophen-2-yl)-1-N,3-N-bis(3-methylphenyl)-5-N,5-N-diphenylbenzene-1,3,5-triamine

1-N,3-N-di(dibenzothiophen-2-yl)-1-N,3-N-bis(3-methylphenyl)-5-N,5-N-diphenylbenzene-1,3,5-triamine (PubChem CID 118605031) has the molecular formula C56H41N3S2 and a molecular weight of 820.10 g/mol. Its IUPAC name is 1-N,3-N-di(dibenzothiophen-2-yl)-1-N,3-N-bis(3-methylphenyl)-5-N,5-N-diphenylbenzene-1,3,5-triamine.

Molecular Properties

Compound Name1-N,3-N-di(dibenzothiophen-2-yl)-1-N,3-N-bis(3-methylphenyl)-5-N,5-N-diphenylbenzene-1,3,5-triamine
PubChem CID118605031
Molecular FormulaC56H41N3S2
Molecular Weight820.10 g/mol
Exact Mass819.27
IUPAC Name1-N,3-N-di(dibenzothiophen-2-yl)-1-N,3-N-bis(3-methylphenyl)-5-N,5-N-diphenylbenzene-1,3,5-triamine
SMILESCc1cccc(N(c2cc(N(c3ccccc3)c3ccccc3)cc(N(c3cccc(C)c3)c3ccc4sc5ccccc5c4c3)c2)c2ccc3sc4ccccc4c3c2)c1
InChIInChI=1S/C56H41N3S2/c1-38-15-13-21-42(31-38)58(44-27-29-55-51(36-44)49-23-9-11-25-53(49)60-55)47-33-46(57(40-17-5-3-6-18-40)41-19-7-4-8-20-41)34-48(35-47)59(43-22-14-16-39(2)32-43)45-28-30-56-52(37-45)50-24-10-12-26-54(50)61-56/h3-37H,1-2H3
InChIKeyGYOFUQHOAIOTKR-UHFFFAOYSA-N
XLogP17.45
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.10
LogP ≤ 517.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-N,3-N-di(dibenzothiophen-2-yl)-1-N,5-N-bis(3-methylphenyl)-1-N,5-N-diphenylbenzene-1,3,5-triamine
CID 118605072
5-N-(4-dibenzothiophen-2-ylphenyl)-1-N-(4-dibenzothiophen-4-ylphenyl)-3-N,3-N-bis(3-methylphenyl)-1-N,5-N-diphenylbenzene-1,3,5-triamine
CID 118605046
7-N-(7-methyldibenzothiophen-2-yl)-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine
CID 139422457
5-N-(4-dibenzothiophen-4-ylphenyl)-1-N,3-N-bis(3-methylphenyl)-1-N,3-N,5-N-triphenylbenzene-1,3,5-triamine
CID 118604840
2-N,7-N-di(dibenzothiophen-2-yl)-7-N-dibenzothiophen-3-yl-2-N-phenyldibenzothiophene-2,7-diamine
CID 130327123
4-bromo-N-(3-methylphenyl)-N-phenyldibenzothiophen-2-amine
CID 153498002
7-N-dibenzothiophen-2-yl-2-N-(4-methylphenyl)-2-N,7-N,9-triphenyldibenzothiophene-2,7-diamine
CID 164707306
N-dibenzothiophen-2-yl-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 90350979
3-N-dibenzothiophen-2-yl-1-N-(4-dibenzothiophen-4-ylphenyl)-1-N,3-N,5-N,5-N-tetraphenylbenzene-1,3,5-triamine
CID 118605050
7-N-(7-methyldibenzothiophen-2-yl)-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine;7-N-[9-(3-methylphenyl)dibenzothiophen-2-yl]-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine
CID 158836219
3-N-dibenzofuran-2-yl-3-N-[3-(N-dibenzothiophen-2-ylanilino)phenyl]-1-N,1-N-diphenylbenzene-1,3-diamine
CID 134198268
N-methyl-N-[4-[4-(N-[4-(4-methylphenyl)phenyl]anilino)phenyl]phenyl]dibenzothiophen-2-amine
CID 23593343

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-di(dibenzothiophen-2-yl)-1-N,3-N-bis(3-methylphenyl)-5-N,5-N-diphenylbenzene-1,3,5-triamine?
The IUPAC name of 1-N,3-N-di(dibenzothiophen-2-yl)-1-N,3-N-bis(3-methylphenyl)-5-N,5-N-diphenylbenzene-1,3,5-triamine (CID 118605031) is 1-N,3-N-di(dibenzothiophen-2-yl)-1-N,3-N-bis(3-methylphenyl)-5-N,5-N-diphenylbenzene-1,3,5-triamine.
What is the SMILES notation for 1-N,3-N-di(dibenzothiophen-2-yl)-1-N,3-N-bis(3-methylphenyl)-5-N,5-N-diphenylbenzene-1,3,5-triamine?
The canonical SMILES for 1-N,3-N-di(dibenzothiophen-2-yl)-1-N,3-N-bis(3-methylphenyl)-5-N,5-N-diphenylbenzene-1,3,5-triamine is Cc1cccc(N(c2cc(N(c3ccccc3)c3ccccc3)cc(N(c3cccc(C)c3)c3ccc4sc5ccccc5c4c3)c2)c2ccc3sc4ccccc4c3c2)c1.
What is the InChIKey of 1-N,3-N-di(dibenzothiophen-2-yl)-1-N,3-N-bis(3-methylphenyl)-5-N,5-N-diphenylbenzene-1,3,5-triamine?
The InChIKey is GYOFUQHOAIOTKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H41N3S2/c1-38-15-13-21-42(31-38)58(44-27-29-55-51(36-44)49-23-9-11-25-53(49)60-55)47-33-46(57(40-17-5-3-6-18-40)41-19-7-4-8-20-41)34-48(35-47)59(43-22-14-16-39(2)32-43)45-28-30-56-52(37-45)50-24-10-12-26-54(50)61-56/h3-37H,1-2H3.
What are the key properties of 1-N,3-N-di(dibenzothiophen-2-yl)-1-N,3-N-bis(3-methylphenyl)-5-N,5-N-diphenylbenzene-1,3,5-triamine?
1-N,3-N-di(dibenzothiophen-2-yl)-1-N,3-N-bis(3-methylphenyl)-5-N,5-N-diphenylbenzene-1,3,5-triamine has a molecular weight of 820.10 g/mol, XLogP of 17.45, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-di(dibenzothiophen-2-yl)-1-N,3-N-bis(3-methylphenyl)-5-N,5-N-diphenylbenzene-1,3,5-triamine is sourced from PubChem (CID 118605031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).