1-N-[4-(N-[(3E)-6-methylhepta-1,3,5-trien-4-yl]anilino)phenyl]-4-N-(3-methylphenyl)-1-N-[4-(N-(3-methylphenyl)anilino)phenyl]-4-N-phenylbenzene-1,4-diamine

C58H52N4 — CID 139317859

IUPAC1-N-[4-(N-[(3E)-6-methylhepta-1,3,5-trien-4-yl]anilino)phenyl]-4-N-(3-methylphenyl)-1-N-[4-(N-(3-methylphenyl)anilino)phenyl]-4-N-phenylbenzene-1,4-diamine
SMILESC=C/C=C(\C=C(C)C)N(c1ccccc1)c1ccc(N(c2ccc(N(c3ccccc3)c3cccc(C)c3)cc2)c2ccc(N(c3ccccc3)c3cccc(C)c3)cc2)cc1
InChIInChI=1S/C58H52N4/c1-6-18-56(41-44(2)3)60(47-21-10-7-11-22-47)53-35-29-50(30-36-53)59(51-31-37-54(38-32-51)61(48-23-12-8-13-24-48)57-27-16-19-45(4)42-57)52-33-39-55(40-34-52)62(49-25-14-9-15-26-49)58-28-17-20-46(5)43-58/h6-43H,1H2,2-5H3/b56-18+
InChIKeyOPTMJNXVYNBHEQ-PXTYUBNMSA-N
MW805.08 g/mol
LogP16.89
Rot. Bonds14

About 1-N-[4-(N-[(3E)-6-methylhepta-1,3,5-trien-4-yl]anilino)phenyl]-4-N-(3-methylphenyl)-1-N-[4-(N-(3-methylphenyl)anilino)phenyl]-4-N-phenylbenzene-1,4-diamine

1-N-[4-(N-[(3E)-6-methylhepta-1,3,5-trien-4-yl]anilino)phenyl]-4-N-(3-methylphenyl)-1-N-[4-(N-(3-methylphenyl)anilino)phenyl]-4-N-phenylbenzene-1,4-diamine (PubChem CID 139317859) has the molecular formula C58H52N4 and a molecular weight of 805.08 g/mol. Its IUPAC name is 1-N-[4-(N-[(3E)-6-methylhepta-1,3,5-trien-4-yl]anilino)phenyl]-4-N-(3-methylphenyl)-1-N-[4-(N-(3-methylphenyl)anilino)phenyl]-4-N-phenylbenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-[4-(N-[(3E)-6-methylhepta-1,3,5-trien-4-yl]anilino)phenyl]-4-N-(3-methylphenyl)-1-N-[4-(N-(3-methylphenyl)anilino)phenyl]-4-N-phenylbenzene-1,4-diamine
PubChem CID139317859
Molecular FormulaC58H52N4
Molecular Weight805.08 g/mol
Exact Mass804.42
IUPAC Name1-N-[4-(N-[(3E)-6-methylhepta-1,3,5-trien-4-yl]anilino)phenyl]-4-N-(3-methylphenyl)-1-N-[4-(N-(3-methylphenyl)anilino)phenyl]-4-N-phenylbenzene-1,4-diamine
SMILESC=C/C=C(\C=C(C)C)N(c1ccccc1)c1ccc(N(c2ccc(N(c3ccccc3)c3cccc(C)c3)cc2)c2ccc(N(c3ccccc3)c3cccc(C)c3)cc2)cc1
InChIInChI=1S/C58H52N4/c1-6-18-56(41-44(2)3)60(47-21-10-7-11-22-47)53-35-29-50(30-36-53)59(51-31-37-54(38-32-51)61(48-23-12-8-13-24-48)57-27-16-19-45(4)42-57)52-33-39-55(40-34-52)62(49-25-14-9-15-26-49)58-28-17-20-46(5)43-58/h6-43H,1H2,2-5H3/b56-18+
InChIKeyOPTMJNXVYNBHEQ-PXTYUBNMSA-N
XLogP16.89
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.08
LogP ≤ 516.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-methyl-N-phenylaniline
CID 143789857
N-[4-[4-(N-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylanilino)phenyl]phenyl]-4-methyl-N-phenylaniline
CID 166937509
3-methyl-N-[(2E,4Z)-1-[4-[methyl-[(3E)-6-methylhepta-1,3,5-trien-4-yl]amino]phenyl]iminohexa-2,4-dien-3-yl]-N-phenylaniline
CID 144918425
(3E)-N-ethyl-6-methyl-N-[(3-methylphenyl)methyl]hepta-1,3,5-trien-4-amine
CID 145317749
4-[4-(N-[(3E)-hexa-1,3,5-trien-3-yl]anilino)phenyl]-N,N-diphenylaniline
CID 144794332
ethane;3-methyl-N,N-diphenylaniline
CID 145208007
1-N-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-1-N,4-N,4-N-tris(3-methylphenyl)benzene-1,4-diamine
CID 20734413
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
3-methyl-N-[4-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]phenyl]-N-[4-[4-(N-[4-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]phenyl]anilino)phenyl]phenyl]aniline
CID 58711214
2-N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-9,9-dimethyl-2-N,7-N-bis(3-methylphenyl)-7-N-phenylfluorene-2,7-diamine
CID 89241256
N-[4-[4-(4-ethenyl-N-(3-methylphenyl)anilino)phenyl]phenyl]-3-methyl-N-phenylaniline
CID 21044922
3-methyl-N-[4-(4-methylphenyl)phenyl]-N-phenylaniline
CID 21349180

Frequently Asked Questions

What is the IUPAC name of 1-N-[4-(N-[(3E)-6-methylhepta-1,3,5-trien-4-yl]anilino)phenyl]-4-N-(3-methylphenyl)-1-N-[4-(N-(3-methylphenyl)anilino)phenyl]-4-N-phenylbenzene-1,4-diamine?
The IUPAC name of 1-N-[4-(N-[(3E)-6-methylhepta-1,3,5-trien-4-yl]anilino)phenyl]-4-N-(3-methylphenyl)-1-N-[4-(N-(3-methylphenyl)anilino)phenyl]-4-N-phenylbenzene-1,4-diamine (CID 139317859) is 1-N-[4-(N-[(3E)-6-methylhepta-1,3,5-trien-4-yl]anilino)phenyl]-4-N-(3-methylphenyl)-1-N-[4-(N-(3-methylphenyl)anilino)phenyl]-4-N-phenylbenzene-1,4-diamine.
What is the SMILES notation for 1-N-[4-(N-[(3E)-6-methylhepta-1,3,5-trien-4-yl]anilino)phenyl]-4-N-(3-methylphenyl)-1-N-[4-(N-(3-methylphenyl)anilino)phenyl]-4-N-phenylbenzene-1,4-diamine?
The canonical SMILES for 1-N-[4-(N-[(3E)-6-methylhepta-1,3,5-trien-4-yl]anilino)phenyl]-4-N-(3-methylphenyl)-1-N-[4-(N-(3-methylphenyl)anilino)phenyl]-4-N-phenylbenzene-1,4-diamine is C=C/C=C(\C=C(C)C)N(c1ccccc1)c1ccc(N(c2ccc(N(c3ccccc3)c3cccc(C)c3)cc2)c2ccc(N(c3ccccc3)c3cccc(C)c3)cc2)cc1.
What is the InChIKey of 1-N-[4-(N-[(3E)-6-methylhepta-1,3,5-trien-4-yl]anilino)phenyl]-4-N-(3-methylphenyl)-1-N-[4-(N-(3-methylphenyl)anilino)phenyl]-4-N-phenylbenzene-1,4-diamine?
The InChIKey is OPTMJNXVYNBHEQ-PXTYUBNMSA-N. The full InChI is InChI=1S/C58H52N4/c1-6-18-56(41-44(2)3)60(47-21-10-7-11-22-47)53-35-29-50(30-36-53)59(51-31-37-54(38-32-51)61(48-23-12-8-13-24-48)57-27-16-19-45(4)42-57)52-33-39-55(40-34-52)62(49-25-14-9-15-26-49)58-28-17-20-46(5)43-58/h6-43H,1H2,2-5H3/b56-18+.
What are the key properties of 1-N-[4-(N-[(3E)-6-methylhepta-1,3,5-trien-4-yl]anilino)phenyl]-4-N-(3-methylphenyl)-1-N-[4-(N-(3-methylphenyl)anilino)phenyl]-4-N-phenylbenzene-1,4-diamine?
1-N-[4-(N-[(3E)-6-methylhepta-1,3,5-trien-4-yl]anilino)phenyl]-4-N-(3-methylphenyl)-1-N-[4-(N-(3-methylphenyl)anilino)phenyl]-4-N-phenylbenzene-1,4-diamine has a molecular weight of 805.08 g/mol, XLogP of 16.89, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[4-(N-[(3E)-6-methylhepta-1,3,5-trien-4-yl]anilino)phenyl]-4-N-(3-methylphenyl)-1-N-[4-(N-(3-methylphenyl)anilino)phenyl]-4-N-phenylbenzene-1,4-diamine is sourced from PubChem (CID 139317859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).