3-N-[4-[4-[4-(N-(3-aminophenyl)anilino)phenyl]phenyl]phenyl]-3-N-phenylbenzene-1,3-diamine

C42H34N4 — CID 144768931

IUPAC3-N-[4-[4-[4-(N-(3-aminophenyl)anilino)phenyl]phenyl]phenyl]-3-N-phenylbenzene-1,3-diamine
SMILESNc1cccc(N(c2ccccc2)c2ccc(-c3ccc(-c4ccc(N(c5ccccc5)c5cccc(N)c5)cc4)cc3)cc2)c1
InChIInChI=1S/C42H34N4/c43-35-9-7-15-41(29-35)45(37-11-3-1-4-12-37)39-25-21-33(22-26-39)31-17-19-32(20-18-31)34-23-27-40(28-24-34)46(38-13-5-2-6-14-38)42-16-8-10-36(44)30-42/h1-30H,43-44H2
InChIKeyCOMHEQKREXTJPV-UHFFFAOYSA-N
MW594.76 g/mol
LogP11.12
Rot. Bonds8

About 3-N-[4-[4-[4-(N-(3-aminophenyl)anilino)phenyl]phenyl]phenyl]-3-N-phenylbenzene-1,3-diamine

3-N-[4-[4-[4-(N-(3-aminophenyl)anilino)phenyl]phenyl]phenyl]-3-N-phenylbenzene-1,3-diamine (PubChem CID 144768931) has the molecular formula C42H34N4 and a molecular weight of 594.76 g/mol. Its IUPAC name is 3-N-[4-[4-[4-(N-(3-aminophenyl)anilino)phenyl]phenyl]phenyl]-3-N-phenylbenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[4-[4-[4-(N-(3-aminophenyl)anilino)phenyl]phenyl]phenyl]-3-N-phenylbenzene-1,3-diamine
PubChem CID144768931
Molecular FormulaC42H34N4
Molecular Weight594.76 g/mol
Exact Mass594.28
IUPAC Name3-N-[4-[4-[4-(N-(3-aminophenyl)anilino)phenyl]phenyl]phenyl]-3-N-phenylbenzene-1,3-diamine
SMILESNc1cccc(N(c2ccccc2)c2ccc(-c3ccc(-c4ccc(N(c5ccccc5)c5cccc(N)c5)cc4)cc3)cc2)c1
InChIInChI=1S/C42H34N4/c43-35-9-7-15-41(29-35)45(37-11-3-1-4-12-37)39-25-21-33(22-26-39)31-17-19-32(20-18-31)34-23-27-40(28-24-34)46(38-13-5-2-6-14-38)42-16-8-10-36(44)30-42/h1-30H,43-44H2
InChIKeyCOMHEQKREXTJPV-UHFFFAOYSA-N
XLogP11.12
TPSA58.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.76
LogP ≤ 511.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-N-phenyl-4-N-[4-[4-(N-phenylanilino)phenyl]phenyl]benzene-1,4-diamine
CID 18421146
4-[4-(N-[4-[4-(N-[4-(4-aminophenyl)phenyl]anilino)phenyl]phenyl]anilino)phenyl]aniline
CID 22944349
3-(4-aminophenyl)-N,N-diphenylaniline
CID 155173574
N,3-diphenyl-N-[4-[4-(3-phenyl-N-(3-phenylphenyl)anilino)phenyl]phenyl]aniline
CID 59090384
N,N-diphenyl-3-[4-[3-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]phenyl]aniline;N,N-diphenyl-3-[4-[3-(N-[4-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]anilino)phenyl]phenyl]aniline;N-phenyl-3-[4-[4-(N-phenylanilino)phenyl]phenyl]-N-[3-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]aniline;N-phenyl-3-[4-[4-(N-phenylanilino)phenyl]phenyl]-N-[4-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]aniline
CID 159305688
N,3-diphenyl-N-[4-[4-(N-[4-[4-(N-[4-[4-(N-(3-phenylphenyl)anilino)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]phenyl]aniline
CID 22013506
4-(4-aminophenyl)aniline;N,N-diphenylaniline
CID 67789837
N,N-diphenyl-4-[4-(N-phenylanilino)phenyl]aniline;N,N-diphenyl-4-[4-(N-[4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]aniline;N,N-diphenyl-4-[4-[4-(N-[4-[4-(N-[4-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]phenyl]aniline
CID 158321968
1-N,1-N,4-N-triphenyl-4-N-[4-[4-(N-[4-(N-phenylanilino)phenyl]anilino)phenyl]phenyl]benzene-1,4-diamine;1-N,1-N,4-N-triphenyl-4-N-[4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]phenyl]benzene-1,4-diamine;1-N,1-N,4-N-triphenyl-4-N-[4-[4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]phenyl]phenyl]benzene-1,4-diamine
CID 162077719
N,N-diphenyl-4-[4-[4-[4-(N-phenylanilino)phenyl]-N-[4-[4-[4-[4-(N-phenylanilino)phenyl]-N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino]phenyl]phenyl]anilino]phenyl]aniline
CID 19708505
N,N-diphenyl-3-[3-[3-[4-(N-phenylanilino)phenyl]phenyl]phenyl]aniline
CID 118689272
3-[4-(N-phenylanilino)phenyl]-N-[4-[3-[4-(N-phenylanilino)phenyl]phenyl]phenyl]-N-(4-phenylphenyl)aniline
CID 126502501

Frequently Asked Questions

What is the IUPAC name of 3-N-[4-[4-[4-(N-(3-aminophenyl)anilino)phenyl]phenyl]phenyl]-3-N-phenylbenzene-1,3-diamine?
The IUPAC name of 3-N-[4-[4-[4-(N-(3-aminophenyl)anilino)phenyl]phenyl]phenyl]-3-N-phenylbenzene-1,3-diamine (CID 144768931) is 3-N-[4-[4-[4-(N-(3-aminophenyl)anilino)phenyl]phenyl]phenyl]-3-N-phenylbenzene-1,3-diamine.
What is the SMILES notation for 3-N-[4-[4-[4-(N-(3-aminophenyl)anilino)phenyl]phenyl]phenyl]-3-N-phenylbenzene-1,3-diamine?
The canonical SMILES for 3-N-[4-[4-[4-(N-(3-aminophenyl)anilino)phenyl]phenyl]phenyl]-3-N-phenylbenzene-1,3-diamine is Nc1cccc(N(c2ccccc2)c2ccc(-c3ccc(-c4ccc(N(c5ccccc5)c5cccc(N)c5)cc4)cc3)cc2)c1.
What is the InChIKey of 3-N-[4-[4-[4-(N-(3-aminophenyl)anilino)phenyl]phenyl]phenyl]-3-N-phenylbenzene-1,3-diamine?
The InChIKey is COMHEQKREXTJPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H34N4/c43-35-9-7-15-41(29-35)45(37-11-3-1-4-12-37)39-25-21-33(22-26-39)31-17-19-32(20-18-31)34-23-27-40(28-24-34)46(38-13-5-2-6-14-38)42-16-8-10-36(44)30-42/h1-30H,43-44H2.
What are the key properties of 3-N-[4-[4-[4-(N-(3-aminophenyl)anilino)phenyl]phenyl]phenyl]-3-N-phenylbenzene-1,3-diamine?
3-N-[4-[4-[4-(N-(3-aminophenyl)anilino)phenyl]phenyl]phenyl]-3-N-phenylbenzene-1,3-diamine has a molecular weight of 594.76 g/mol, XLogP of 11.12, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[4-[4-[4-(N-(3-aminophenyl)anilino)phenyl]phenyl]phenyl]-3-N-phenylbenzene-1,3-diamine is sourced from PubChem (CID 144768931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).