3-N-[1-(4-methyl-N-(4-methylphenyl)anilino)dibenzothiophen-3-yl]-1-N,1-N,3-N,5-N,5-N-pentakis(4-methylphenyl)benzene-1,3,5-triamine

C67H58N4S — CID 171449068

IUPAC3-N-[1-(4-methyl-N-(4-methylphenyl)anilino)dibenzothiophen-3-yl]-1-N,1-N,3-N,5-N,5-N-pentakis(4-methylphenyl)benzene-1,3,5-triamine
SMILESCc1ccc(N(c2ccc(C)cc2)c2cc(N(c3ccc(C)cc3)c3ccc(C)cc3)cc(N(c3ccc(C)cc3)c3cc(N(c4ccc(C)cc4)c4ccc(C)cc4)c4c(c3)sc3ccccc34)c2)cc1
InChIInChI=1S/C67H58N4S/c1-45-12-26-52(27-13-45)68(53-28-14-46(2)15-29-53)59-40-60(69(54-30-16-47(3)17-31-54)55-32-18-48(4)19-33-55)42-61(41-59)70(56-34-20-49(5)21-35-56)62-43-64(67-63-10-8-9-11-65(63)72-66(67)44-62)71(57-36-22-50(6)23-37-57)58-38-24-51(7)25-39-58/h8-44H,1-7H3
InChIKeyRDIIQDRHSWUSQN-UHFFFAOYSA-N
MW951.30 g/mol
LogP20.09
Rot. Bonds12

About 3-N-[1-(4-methyl-N-(4-methylphenyl)anilino)dibenzothiophen-3-yl]-1-N,1-N,3-N,5-N,5-N-pentakis(4-methylphenyl)benzene-1,3,5-triamine

3-N-[1-(4-methyl-N-(4-methylphenyl)anilino)dibenzothiophen-3-yl]-1-N,1-N,3-N,5-N,5-N-pentakis(4-methylphenyl)benzene-1,3,5-triamine (PubChem CID 171449068) has the molecular formula C67H58N4S and a molecular weight of 951.30 g/mol. Its IUPAC name is 3-N-[1-(4-methyl-N-(4-methylphenyl)anilino)dibenzothiophen-3-yl]-1-N,1-N,3-N,5-N,5-N-pentakis(4-methylphenyl)benzene-1,3,5-triamine.

Molecular Properties

Compound Name3-N-[1-(4-methyl-N-(4-methylphenyl)anilino)dibenzothiophen-3-yl]-1-N,1-N,3-N,5-N,5-N-pentakis(4-methylphenyl)benzene-1,3,5-triamine
PubChem CID171449068
Molecular FormulaC67H58N4S
Molecular Weight951.30 g/mol
Exact Mass950.44
IUPAC Name3-N-[1-(4-methyl-N-(4-methylphenyl)anilino)dibenzothiophen-3-yl]-1-N,1-N,3-N,5-N,5-N-pentakis(4-methylphenyl)benzene-1,3,5-triamine
SMILESCc1ccc(N(c2ccc(C)cc2)c2cc(N(c3ccc(C)cc3)c3ccc(C)cc3)cc(N(c3ccc(C)cc3)c3cc(N(c4ccc(C)cc4)c4ccc(C)cc4)c4c(c3)sc3ccccc34)c2)cc1
InChIInChI=1S/C67H58N4S/c1-45-12-26-52(27-13-45)68(53-28-14-46(2)15-29-53)59-40-60(69(54-30-16-47(3)17-31-54)55-32-18-48(4)19-33-55)42-61(41-59)70(56-34-20-49(5)21-35-56)62-43-64(67-63-10-8-9-11-65(63)72-66(67)44-62)71(57-36-22-50(6)23-37-57)58-38-24-51(7)25-39-58/h8-44H,1-7H3
InChIKeyRDIIQDRHSWUSQN-UHFFFAOYSA-N
XLogP20.09
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500951.30
LogP ≤ 520.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-N-[1-(4-methyl-N-(4-methylphenyl)anilino)dibenzothiophen-3-yl]-1-N,1-N,3-N,5-N,5-N-pentakis(4-methylphenyl)benzene-1,3,5-triamine with MolForge

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Related Compounds

3-N-(4-dibenzothiophen-3-ylphenyl)-1-N-phenyl-1-N,3-N-bis(4-phenylphenyl)dibenzothiophene-1,3-diamine
CID 177116813
2-N,2-N,3-N-triphenyl-3-N-[1-(N-phenylanilino)dibenzothiophen-3-yl]dibenzothiophene-2,3-diamine
CID 162493621
N-(4-methylphenyl)-N-(4-phenylphenyl)dibenzothiophen-1-amine
CID 156521449
1-N,1-N,3-N-triphenyl-3-N-[6-(N-phenylanilino)dibenzothiophen-1-yl]dibenzothiophene-1,3-diamine
CID 146550696
1-N,1-N,3-N-triphenyl-3-N-[8-(N-phenylanilino)dibenzothiophen-4-yl]dibenzothiophene-1,3-diamine
CID 146550689
3-N-(1-chlorodibenzothiophen-4-yl)-1-N,1-N,3-N-triphenyldibenzothiophene-1,3-diamine
CID 146551476
1-N,1-N,3-N-triphenyl-3-N-[8-(N-phenylanilino)dibenzothiophen-2-yl]dibenzothiophene-1,3-diamine;1-N,1-N,3-N-triphenyl-3-N-[9-(N-phenylanilino)dibenzothiophen-4-yl]dibenzothiophene-1,3-diamine;1-N,3-N,3-N-triphenyl-1-N-[8-(N-phenylanilino)dibenzothiophen-1-yl]dibenzothiophene-1,3-diamine
CID 163676818
7-N-dibenzothiophen-2-yl-2-N-(4-methylphenyl)-2-N,7-N,9-triphenyldibenzothiophene-2,7-diamine
CID 164707306
1-N-naphtho[1,2-b][1]benzothiol-8-yl-1-N,3-N-diphenyl-3-N-[8-(N-phenylanilino)dibenzothiophen-3-yl]dibenzothiophene-1,3-diamine
CID 146550645
4-N,4-N,17-N,17-N-tetrakis(4-methylphenyl)-35-thiaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.028,36.029,34]heptatriaconta-1(37),2(7),3,5,8,10,12,14(19),15,17,20,22,24,26,28(36),29,31,33-octadecaene-4,17-diamine
CID 130465409
1-N,3-N-diphenyl-1-N,3-N-bis(4-phenylphenyl)naphtho[2,3-b][1]benzothiole-1,3-diamine
CID 166856335
N-[4-(3-dibenzothiophen-1-ylphenyl)phenyl]-N-[4-(4-methylphenyl)phenyl]-4-phenylaniline
CID 121261361

Frequently Asked Questions

What is the IUPAC name of 3-N-[1-(4-methyl-N-(4-methylphenyl)anilino)dibenzothiophen-3-yl]-1-N,1-N,3-N,5-N,5-N-pentakis(4-methylphenyl)benzene-1,3,5-triamine?
The IUPAC name of 3-N-[1-(4-methyl-N-(4-methylphenyl)anilino)dibenzothiophen-3-yl]-1-N,1-N,3-N,5-N,5-N-pentakis(4-methylphenyl)benzene-1,3,5-triamine (CID 171449068) is 3-N-[1-(4-methyl-N-(4-methylphenyl)anilino)dibenzothiophen-3-yl]-1-N,1-N,3-N,5-N,5-N-pentakis(4-methylphenyl)benzene-1,3,5-triamine.
What is the SMILES notation for 3-N-[1-(4-methyl-N-(4-methylphenyl)anilino)dibenzothiophen-3-yl]-1-N,1-N,3-N,5-N,5-N-pentakis(4-methylphenyl)benzene-1,3,5-triamine?
The canonical SMILES for 3-N-[1-(4-methyl-N-(4-methylphenyl)anilino)dibenzothiophen-3-yl]-1-N,1-N,3-N,5-N,5-N-pentakis(4-methylphenyl)benzene-1,3,5-triamine is Cc1ccc(N(c2ccc(C)cc2)c2cc(N(c3ccc(C)cc3)c3ccc(C)cc3)cc(N(c3ccc(C)cc3)c3cc(N(c4ccc(C)cc4)c4ccc(C)cc4)c4c(c3)sc3ccccc34)c2)cc1.
What is the InChIKey of 3-N-[1-(4-methyl-N-(4-methylphenyl)anilino)dibenzothiophen-3-yl]-1-N,1-N,3-N,5-N,5-N-pentakis(4-methylphenyl)benzene-1,3,5-triamine?
The InChIKey is RDIIQDRHSWUSQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H58N4S/c1-45-12-26-52(27-13-45)68(53-28-14-46(2)15-29-53)59-40-60(69(54-30-16-47(3)17-31-54)55-32-18-48(4)19-33-55)42-61(41-59)70(56-34-20-49(5)21-35-56)62-43-64(67-63-10-8-9-11-65(63)72-66(67)44-62)71(57-36-22-50(6)23-37-57)58-38-24-51(7)25-39-58/h8-44H,1-7H3.
What are the key properties of 3-N-[1-(4-methyl-N-(4-methylphenyl)anilino)dibenzothiophen-3-yl]-1-N,1-N,3-N,5-N,5-N-pentakis(4-methylphenyl)benzene-1,3,5-triamine?
3-N-[1-(4-methyl-N-(4-methylphenyl)anilino)dibenzothiophen-3-yl]-1-N,1-N,3-N,5-N,5-N-pentakis(4-methylphenyl)benzene-1,3,5-triamine has a molecular weight of 951.30 g/mol, XLogP of 20.09, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[1-(4-methyl-N-(4-methylphenyl)anilino)dibenzothiophen-3-yl]-1-N,1-N,3-N,5-N,5-N-pentakis(4-methylphenyl)benzene-1,3,5-triamine is sourced from PubChem (CID 171449068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).