ethane;N-[3-[4-[4-[[(3E)-hexa-1,3,5-trien-3-yl]-naphthalen-2-ylamino]phenyl]phenyl]phenyl]-N-phenylnaphthalen-2-amine

C52H44N2 — CID 145407631

IUPACethane;N-[3-[4-[4-[[(3E)-hexa-1,3,5-trien-3-yl]-naphthalen-2-ylamino]phenyl]phenyl]phenyl]-N-phenylnaphthalen-2-amine
SMILESC=C/C=C(\C=C)N(c1ccc(-c2ccc(-c3cccc(N(c4ccccc4)c4ccc5ccccc5c4)c3)cc2)cc1)c1ccc2ccccc2c1.CC
InChIInChI=1S/C50H38N2.C2H6/c1-3-13-45(4-2)51(49-32-28-37-14-8-10-16-42(37)35-49)47-30-26-40(27-31-47)39-22-24-41(25-23-39)44-18-12-21-48(34-44)52(46-19-6-5-7-20-46)50-33-29-38-15-9-11-17-43(38)36-50;1-2/h3-36H,1-2H2;1-2H3/b45-13+;
InChIKeyNWLOSHGOEYTBQI-NBEMJQLPSA-N
MW696.94 g/mol
LogP15.22
Rot. Bonds10

About ethane;N-[3-[4-[4-[[(3E)-hexa-1,3,5-trien-3-yl]-naphthalen-2-ylamino]phenyl]phenyl]phenyl]-N-phenylnaphthalen-2-amine

ethane;N-[3-[4-[4-[[(3E)-hexa-1,3,5-trien-3-yl]-naphthalen-2-ylamino]phenyl]phenyl]phenyl]-N-phenylnaphthalen-2-amine (PubChem CID 145407631) has the molecular formula C52H44N2 and a molecular weight of 696.94 g/mol. Its IUPAC name is ethane;N-[3-[4-[4-[[(3E)-hexa-1,3,5-trien-3-yl]-naphthalen-2-ylamino]phenyl]phenyl]phenyl]-N-phenylnaphthalen-2-amine.

Molecular Properties

Compound Nameethane;N-[3-[4-[4-[[(3E)-hexa-1,3,5-trien-3-yl]-naphthalen-2-ylamino]phenyl]phenyl]phenyl]-N-phenylnaphthalen-2-amine
PubChem CID145407631
Molecular FormulaC52H44N2
Molecular Weight696.94 g/mol
Exact Mass696.35
IUPAC Nameethane;N-[3-[4-[4-[[(3E)-hexa-1,3,5-trien-3-yl]-naphthalen-2-ylamino]phenyl]phenyl]phenyl]-N-phenylnaphthalen-2-amine
SMILESC=C/C=C(\C=C)N(c1ccc(-c2ccc(-c3cccc(N(c4ccccc4)c4ccc5ccccc5c4)c3)cc2)cc1)c1ccc2ccccc2c1.CC
InChIInChI=1S/C50H38N2.C2H6/c1-3-13-45(4-2)51(49-32-28-37-14-8-10-16-42(37)35-49)47-30-26-40(27-31-47)39-22-24-41(25-23-39)44-18-12-21-48(34-44)52(46-19-6-5-7-20-46)50-33-29-38-15-9-11-17-43(38)36-50;1-2/h3-36H,1-2H2;1-2H3/b45-13+;
InChIKeyNWLOSHGOEYTBQI-NBEMJQLPSA-N
XLogP15.22
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.94
LogP ≤ 515.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(N-[(3E)-hexa-1,3,5-trien-3-yl]anilino)phenyl]-N,N-diphenylaniline
CID 144794332
N-[4-[4-(N-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylanilino)phenyl]phenyl]-4-methyl-N-phenylaniline
CID 166937509
N-[4-[4-[3-(N-naphthalen-2-ylanilino)phenyl]phenyl]phenyl]-N-phenylnaphthalen-2-amine
CID 121327966
N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-N-[4-[4-(N-methyl-3-phenylanilino)phenyl]phenyl]naphthalen-2-amine
CID 143685031
N-(4-naphthalen-2-ylphenyl)-3-[(2E)-penta-2,4-dien-2-yl]-N-(4-phenylphenyl)aniline
CID 142474096
1-N,1-N-diphenyl-4-N-[(2E,4E)-5-(N-[4-(N-phenylanilino)phenyl]anilino)hepta-2,4,6-trien-2-yl]-4-N-(4-phenylphenyl)benzene-1,4-diamine
CID 130205076
ethane;4-N-[4-[4-(N-[4-[N-[(3E)-hexa-1,3,5-trien-3-yl]-4-(3-iodophenyl)anilino]phenyl]anilino)phenoxy]phenyl]-1-N,4-N-diphenyl-1-N-[4-(3-phosphanylphenyl)phenyl]benzene-1,4-diamine
CID 145470249
3-naphthalen-2-yl-N,N-bis(4-phenylphenyl)aniline
CID 167236634
N-[4-[3-(3-naphthalen-2-ylphenyl)phenyl]phenyl]-3-phenyl-N-(3-phenylphenyl)aniline
CID 166565645
3-naphthalen-2-yl-N-[3-(3-phenylphenyl)phenyl]-N-[4-(4-phenylphenyl)phenyl]aniline
CID 167323928
N-cyclohexa-1,5-dien-1-yl-3-[2-[3-(N-[(3E)-hexa-1,3,5-trien-3-yl]-4-phenylanilino)phenyl]phenyl]-N-(4-phenylphenyl)aniline
CID 145117481
N-[4-[4-(N-methyl-3-phenylanilino)phenyl]phenyl]-N-naphthalen-2-ylnaphthalen-2-amine
CID 59431911

Frequently Asked Questions

What is the IUPAC name of ethane;N-[3-[4-[4-[[(3E)-hexa-1,3,5-trien-3-yl]-naphthalen-2-ylamino]phenyl]phenyl]phenyl]-N-phenylnaphthalen-2-amine?
The IUPAC name of ethane;N-[3-[4-[4-[[(3E)-hexa-1,3,5-trien-3-yl]-naphthalen-2-ylamino]phenyl]phenyl]phenyl]-N-phenylnaphthalen-2-amine (CID 145407631) is ethane;N-[3-[4-[4-[[(3E)-hexa-1,3,5-trien-3-yl]-naphthalen-2-ylamino]phenyl]phenyl]phenyl]-N-phenylnaphthalen-2-amine.
What is the SMILES notation for ethane;N-[3-[4-[4-[[(3E)-hexa-1,3,5-trien-3-yl]-naphthalen-2-ylamino]phenyl]phenyl]phenyl]-N-phenylnaphthalen-2-amine?
The canonical SMILES for ethane;N-[3-[4-[4-[[(3E)-hexa-1,3,5-trien-3-yl]-naphthalen-2-ylamino]phenyl]phenyl]phenyl]-N-phenylnaphthalen-2-amine is C=C/C=C(\C=C)N(c1ccc(-c2ccc(-c3cccc(N(c4ccccc4)c4ccc5ccccc5c4)c3)cc2)cc1)c1ccc2ccccc2c1.CC.
What is the InChIKey of ethane;N-[3-[4-[4-[[(3E)-hexa-1,3,5-trien-3-yl]-naphthalen-2-ylamino]phenyl]phenyl]phenyl]-N-phenylnaphthalen-2-amine?
The InChIKey is NWLOSHGOEYTBQI-NBEMJQLPSA-N. The full InChI is InChI=1S/C50H38N2.C2H6/c1-3-13-45(4-2)51(49-32-28-37-14-8-10-16-42(37)35-49)47-30-26-40(27-31-47)39-22-24-41(25-23-39)44-18-12-21-48(34-44)52(46-19-6-5-7-20-46)50-33-29-38-15-9-11-17-43(38)36-50;1-2/h3-36H,1-2H2;1-2H3/b45-13+;.
What are the key properties of ethane;N-[3-[4-[4-[[(3E)-hexa-1,3,5-trien-3-yl]-naphthalen-2-ylamino]phenyl]phenyl]phenyl]-N-phenylnaphthalen-2-amine?
ethane;N-[3-[4-[4-[[(3E)-hexa-1,3,5-trien-3-yl]-naphthalen-2-ylamino]phenyl]phenyl]phenyl]-N-phenylnaphthalen-2-amine has a molecular weight of 696.94 g/mol, XLogP of 15.22, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[3-[4-[4-[[(3E)-hexa-1,3,5-trien-3-yl]-naphthalen-2-ylamino]phenyl]phenyl]phenyl]-N-phenylnaphthalen-2-amine is sourced from PubChem (CID 145407631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).