3-N-(4-methylphenyl)-3-N-[4-(4-methyl-N-[3-(N-phenylanilino)phenyl]anilino)phenyl]-1-N,1-N-diphenylbenzene-1,3-diamine

C56H46N4 — CID 59866528

IUPAC3-N-(4-methylphenyl)-3-N-[4-(4-methyl-N-[3-(N-phenylanilino)phenyl]anilino)phenyl]-1-N,1-N-diphenylbenzene-1,3-diamine
SMILESCc1ccc(N(c2ccc(N(c3ccc(C)cc3)c3cccc(N(c4ccccc4)c4ccccc4)c3)cc2)c2cccc(N(c3ccccc3)c3ccccc3)c2)cc1
InChIInChI=1S/C56H46N4/c1-43-29-33-49(34-30-43)59(55-27-15-25-53(41-55)57(45-17-7-3-8-18-45)46-19-9-4-10-20-46)51-37-39-52(40-38-51)60(50-35-31-44(2)32-36-50)56-28-16-26-54(42-56)58(47-21-11-5-12-22-47)48-23-13-6-14-24-48/h3-42H,1-2H3
InChIKeyJSAYXHVVWNNYJX-UHFFFAOYSA-N
MW775.01 g/mol
LogP16.18
Rot. Bonds12

About 3-N-(4-methylphenyl)-3-N-[4-(4-methyl-N-[3-(N-phenylanilino)phenyl]anilino)phenyl]-1-N,1-N-diphenylbenzene-1,3-diamine

3-N-(4-methylphenyl)-3-N-[4-(4-methyl-N-[3-(N-phenylanilino)phenyl]anilino)phenyl]-1-N,1-N-diphenylbenzene-1,3-diamine (PubChem CID 59866528) has the molecular formula C56H46N4 and a molecular weight of 775.01 g/mol. Its IUPAC name is 3-N-(4-methylphenyl)-3-N-[4-(4-methyl-N-[3-(N-phenylanilino)phenyl]anilino)phenyl]-1-N,1-N-diphenylbenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(4-methylphenyl)-3-N-[4-(4-methyl-N-[3-(N-phenylanilino)phenyl]anilino)phenyl]-1-N,1-N-diphenylbenzene-1,3-diamine
PubChem CID59866528
Molecular FormulaC56H46N4
Molecular Weight775.01 g/mol
Exact Mass774.37
IUPAC Name3-N-(4-methylphenyl)-3-N-[4-(4-methyl-N-[3-(N-phenylanilino)phenyl]anilino)phenyl]-1-N,1-N-diphenylbenzene-1,3-diamine
SMILESCc1ccc(N(c2ccc(N(c3ccc(C)cc3)c3cccc(N(c4ccccc4)c4ccccc4)c3)cc2)c2cccc(N(c3ccccc3)c3ccccc3)c2)cc1
InChIInChI=1S/C56H46N4/c1-43-29-33-49(34-30-43)59(55-27-15-25-53(41-55)57(45-17-7-3-8-18-45)46-19-9-4-10-20-46)51-37-39-52(40-38-51)60(50-35-31-44(2)32-36-50)56-28-16-26-54(42-56)58(47-21-11-5-12-22-47)48-23-13-6-14-24-48/h3-42H,1-2H3
InChIKeyJSAYXHVVWNNYJX-UHFFFAOYSA-N
XLogP16.18
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.01
LogP ≤ 516.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethane;tris(4-methyl-N,N-diphenylaniline)
CID 159159918
N,N-bis(4-methylphenyl)-3-phenylaniline
CID 140818331
N-(4-methylphenyl)-3-phenyl-N-(4-phenylphenyl)aniline
CID 58410428
3-methyl-N-[4-(4-methylphenyl)phenyl]-N-phenylaniline
CID 21349180
1-N-(4-methylphenyl)-4-N-[4-[4-[3-(N-[4-(N-(4-methylphenyl)anilino)phenyl]anilino)phenyl]phenyl]phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine
CID 22944759
methane;3-methyl-N-[4-[4-(N-(4-methylphenyl)anilino)phenyl]phenyl]-N-phenylaniline
CID 158674972
4-N,4-N-bis(4-methylphenyl)-1-N-phenyl-1-N-[4-[4-(N-phenylanilino)phenyl]phenyl]benzene-1,4-diamine
CID 171844865
4-N-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine
CID 165386569
1-N-[4-[4-(N-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]anilino)phenyl]phenyl]-4-N,4-N-bis(4-methylphenyl)-1-N-phenylbenzene-1,4-diamine
CID 21351107
4-methyl-N-[4-[4-(N-[4-[4-(N-(4-methylphenyl)anilino)phenyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline
CID 22598588
1-N,1-N,3-N-triphenyl-3-N-[3-(N-[3-(N-[3-(N-phenylanilino)phenyl]anilino)phenyl]anilino)phenyl]benzene-1,3-diamine
CID 58623553
3-methyl-N-[4-[4-[N-(3-methylphenyl)-4-[4-[N-(3-methylphenyl)-4-[4-(N-(3-methylphenyl)anilino)phenyl]anilino]phenyl]anilino]phenyl]phenyl]-N-phenylaniline
CID 100923468

Frequently Asked Questions

What is the IUPAC name of 3-N-(4-methylphenyl)-3-N-[4-(4-methyl-N-[3-(N-phenylanilino)phenyl]anilino)phenyl]-1-N,1-N-diphenylbenzene-1,3-diamine?
The IUPAC name of 3-N-(4-methylphenyl)-3-N-[4-(4-methyl-N-[3-(N-phenylanilino)phenyl]anilino)phenyl]-1-N,1-N-diphenylbenzene-1,3-diamine (CID 59866528) is 3-N-(4-methylphenyl)-3-N-[4-(4-methyl-N-[3-(N-phenylanilino)phenyl]anilino)phenyl]-1-N,1-N-diphenylbenzene-1,3-diamine.
What is the SMILES notation for 3-N-(4-methylphenyl)-3-N-[4-(4-methyl-N-[3-(N-phenylanilino)phenyl]anilino)phenyl]-1-N,1-N-diphenylbenzene-1,3-diamine?
The canonical SMILES for 3-N-(4-methylphenyl)-3-N-[4-(4-methyl-N-[3-(N-phenylanilino)phenyl]anilino)phenyl]-1-N,1-N-diphenylbenzene-1,3-diamine is Cc1ccc(N(c2ccc(N(c3ccc(C)cc3)c3cccc(N(c4ccccc4)c4ccccc4)c3)cc2)c2cccc(N(c3ccccc3)c3ccccc3)c2)cc1.
What is the InChIKey of 3-N-(4-methylphenyl)-3-N-[4-(4-methyl-N-[3-(N-phenylanilino)phenyl]anilino)phenyl]-1-N,1-N-diphenylbenzene-1,3-diamine?
The InChIKey is JSAYXHVVWNNYJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H46N4/c1-43-29-33-49(34-30-43)59(55-27-15-25-53(41-55)57(45-17-7-3-8-18-45)46-19-9-4-10-20-46)51-37-39-52(40-38-51)60(50-35-31-44(2)32-36-50)56-28-16-26-54(42-56)58(47-21-11-5-12-22-47)48-23-13-6-14-24-48/h3-42H,1-2H3.
What are the key properties of 3-N-(4-methylphenyl)-3-N-[4-(4-methyl-N-[3-(N-phenylanilino)phenyl]anilino)phenyl]-1-N,1-N-diphenylbenzene-1,3-diamine?
3-N-(4-methylphenyl)-3-N-[4-(4-methyl-N-[3-(N-phenylanilino)phenyl]anilino)phenyl]-1-N,1-N-diphenylbenzene-1,3-diamine has a molecular weight of 775.01 g/mol, XLogP of 16.18, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(4-methylphenyl)-3-N-[4-(4-methyl-N-[3-(N-phenylanilino)phenyl]anilino)phenyl]-1-N,1-N-diphenylbenzene-1,3-diamine is sourced from PubChem (CID 59866528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).