1-N-cyclohexa-1,5-dien-1-yl-4-N-(2-phenylphenyl)-4-N-[4-(3-phenylquinoxalin-2-yl)phenyl]benzene-1,4-diamine;ethane

C48H46N4 — CID 143543406

IUPAC1-N-cyclohexa-1,5-dien-1-yl-4-N-(2-phenylphenyl)-4-N-[4-(3-phenylquinoxalin-2-yl)phenyl]benzene-1,4-diamine;ethane
SMILESC1=CC(Nc2ccc(N(c3ccc(-c4nc5ccccc5nc4-c4ccccc4)cc3)c3ccccc3-c3ccccc3)cc2)=CCC1.CC.CC
InChIInChI=1S/C44H34N4.2C2H6/c1-4-14-32(15-5-1)39-20-10-13-23-42(39)48(38-30-26-36(27-31-38)45-35-18-8-3-9-19-35)37-28-24-34(25-29-37)44-43(33-16-6-2-7-17-33)46-40-21-11-12-22-41(40)47-44;2*1-2/h1-2,4-8,10-31,45H,3,9H2;2*1-2H3
InChIKeyROGMLKHKRZSHGA-UHFFFAOYSA-N
MW678.92 g/mol
LogP13.80
Rot. Bonds8

About 1-N-cyclohexa-1,5-dien-1-yl-4-N-(2-phenylphenyl)-4-N-[4-(3-phenylquinoxalin-2-yl)phenyl]benzene-1,4-diamine;ethane

1-N-cyclohexa-1,5-dien-1-yl-4-N-(2-phenylphenyl)-4-N-[4-(3-phenylquinoxalin-2-yl)phenyl]benzene-1,4-diamine;ethane (PubChem CID 143543406) has the molecular formula C48H46N4 and a molecular weight of 678.92 g/mol. Its IUPAC name is 1-N-cyclohexa-1,5-dien-1-yl-4-N-(2-phenylphenyl)-4-N-[4-(3-phenylquinoxalin-2-yl)phenyl]benzene-1,4-diamine;ethane.

Molecular Properties

Compound Name1-N-cyclohexa-1,5-dien-1-yl-4-N-(2-phenylphenyl)-4-N-[4-(3-phenylquinoxalin-2-yl)phenyl]benzene-1,4-diamine;ethane
PubChem CID143543406
Molecular FormulaC48H46N4
Molecular Weight678.92 g/mol
Exact Mass678.37
IUPAC Name1-N-cyclohexa-1,5-dien-1-yl-4-N-(2-phenylphenyl)-4-N-[4-(3-phenylquinoxalin-2-yl)phenyl]benzene-1,4-diamine;ethane
SMILESC1=CC(Nc2ccc(N(c3ccc(-c4nc5ccccc5nc4-c4ccccc4)cc3)c3ccccc3-c3ccccc3)cc2)=CCC1.CC.CC
InChIInChI=1S/C44H34N4.2C2H6/c1-4-14-32(15-5-1)39-20-10-13-23-42(39)48(38-30-26-36(27-31-38)45-35-18-8-3-9-19-35)37-28-24-34(25-29-37)44-43(33-16-6-2-7-17-33)46-40-21-11-12-22-41(40)47-44;2*1-2/h1-2,4-8,10-31,45H,3,9H2;2*1-2H3
InChIKeyROGMLKHKRZSHGA-UHFFFAOYSA-N
XLogP13.80
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.92
LogP ≤ 513.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-N,4-N-diphenyl-4-N-(2-phenylphenyl)-1-N-[4-(3-phenylquinoxalin-2-yl)phenyl]benzene-1,4-diamine
CID 59259894
N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-[4-[3-[4-[4-(1,3-benzoxazol-2-yl)-N-(2-phenylphenyl)anilino]phenyl]quinoxalin-2-yl]phenyl]-2-phenylaniline
CID 88592158
N-phenyl-4-[4-(N-[4-(3-phenylquinoxalin-2-yl)phenyl]anilino)phenyl]aniline
CID 70898532
N,N-diphenyl-4-[4-[3-[4-[4-(N-phenylanilino)naphthalen-1-yl]phenyl]quinoxalin-2-yl]phenyl]naphthalen-1-amine;N,N-diphenyl-5-[4-[3-[4-[5-(N-phenylanilino)naphthalen-1-yl]phenyl]quinoxalin-2-yl]phenyl]naphthalen-1-amine;N,N-diphenyl-4-[4-[4-[3-[4-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]quinoxalin-2-yl]phenyl]phenyl]aniline
CID 159820457
4-phenyl-N-(4-phenylphenyl)-N-[4-[3-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]quinoxalin-2-yl]phenyl]aniline
CID 58370929
2-phenyl-N-(4-phenylphenyl)-N-[4-[2-[4-(4-phenyl-N-(2-phenylphenyl)anilino)phenyl]phenyl]phenyl]aniline
CID 121387002
4-N-[4-(3,8-diphenylquinoxalin-2-yl)phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine
CID 59259780
N-[4-(5-cyclohexa-1,5-dien-1-yl-1,3,4-oxadiazol-2-yl)phenyl]-N-phenyl-4-[3-[4-(N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]anilino)phenyl]-6,7-bis(4-phenylphenyl)quinoxalin-2-yl]aniline
CID 89177139
N,N-diphenyl-4-[4-[3-[4-[4-(N-phenylanilino)-2-(4-phenylphenyl)phenyl]phenyl]quinoxalin-2-yl]phenyl]-3-(4-phenylphenyl)aniline
CID 59702515
1-N-cyclohexa-1,5-dien-1-yl-4-N-[4-(5,6-dihydronaphthalen-2-ylamino)phenyl]-4-N-[4-(N-naphthalen-2-ylanilino)phenyl]benzene-1,4-diamine
CID 142914454
N-(4-phenylphenyl)-2-[2-(2-phenylphenyl)phenyl]-N-[4-(2-phenylphenyl)phenyl]aniline
CID 172502867
9-(4-chlorophenyl)phenanthrene;N-(4-phenanthren-9-ylphenyl)-2-phenyl-N-[4-(4-phenylphenyl)phenyl]aniline;2-phenyl-N-[4-(4-phenylphenyl)phenyl]aniline
CID 163683561

Frequently Asked Questions

What is the IUPAC name of 1-N-cyclohexa-1,5-dien-1-yl-4-N-(2-phenylphenyl)-4-N-[4-(3-phenylquinoxalin-2-yl)phenyl]benzene-1,4-diamine;ethane?
The IUPAC name of 1-N-cyclohexa-1,5-dien-1-yl-4-N-(2-phenylphenyl)-4-N-[4-(3-phenylquinoxalin-2-yl)phenyl]benzene-1,4-diamine;ethane (CID 143543406) is 1-N-cyclohexa-1,5-dien-1-yl-4-N-(2-phenylphenyl)-4-N-[4-(3-phenylquinoxalin-2-yl)phenyl]benzene-1,4-diamine;ethane.
What is the SMILES notation for 1-N-cyclohexa-1,5-dien-1-yl-4-N-(2-phenylphenyl)-4-N-[4-(3-phenylquinoxalin-2-yl)phenyl]benzene-1,4-diamine;ethane?
The canonical SMILES for 1-N-cyclohexa-1,5-dien-1-yl-4-N-(2-phenylphenyl)-4-N-[4-(3-phenylquinoxalin-2-yl)phenyl]benzene-1,4-diamine;ethane is C1=CC(Nc2ccc(N(c3ccc(-c4nc5ccccc5nc4-c4ccccc4)cc3)c3ccccc3-c3ccccc3)cc2)=CCC1.CC.CC.
What is the InChIKey of 1-N-cyclohexa-1,5-dien-1-yl-4-N-(2-phenylphenyl)-4-N-[4-(3-phenylquinoxalin-2-yl)phenyl]benzene-1,4-diamine;ethane?
The InChIKey is ROGMLKHKRZSHGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H34N4.2C2H6/c1-4-14-32(15-5-1)39-20-10-13-23-42(39)48(38-30-26-36(27-31-38)45-35-18-8-3-9-19-35)37-28-24-34(25-29-37)44-43(33-16-6-2-7-17-33)46-40-21-11-12-22-41(40)47-44;2*1-2/h1-2,4-8,10-31,45H,3,9H2;2*1-2H3.
What are the key properties of 1-N-cyclohexa-1,5-dien-1-yl-4-N-(2-phenylphenyl)-4-N-[4-(3-phenylquinoxalin-2-yl)phenyl]benzene-1,4-diamine;ethane?
1-N-cyclohexa-1,5-dien-1-yl-4-N-(2-phenylphenyl)-4-N-[4-(3-phenylquinoxalin-2-yl)phenyl]benzene-1,4-diamine;ethane has a molecular weight of 678.92 g/mol, XLogP of 13.80, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-cyclohexa-1,5-dien-1-yl-4-N-(2-phenylphenyl)-4-N-[4-(3-phenylquinoxalin-2-yl)phenyl]benzene-1,4-diamine;ethane is sourced from PubChem (CID 143543406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).