2-[(E)-2-[4-(2-methyl-6-octoxy-10-phenylanthracen-9-yl)phenyl]ethenyl]-1-N,1-N,4-N,4-N-tetraphenyl-5-[(E)-prop-1-enyl]benzene-1,4-diamine

C70H64N2O — CID 20710105

IUPAC2-[(E)-2-[4-(2-methyl-6-octoxy-10-phenylanthracen-9-yl)phenyl]ethenyl]-1-N,1-N,4-N,4-N-tetraphenyl-5-[(E)-prop-1-enyl]benzene-1,4-diamine
SMILESC/C=C/c1cc(N(c2ccccc2)c2ccccc2)c(/C=C/c2ccc(-c3c4ccc(OCCCCCCCC)cc4c(-c4ccccc4)c4ccc(C)cc34)cc2)cc1N(c1ccccc1)c1ccccc1
InChIInChI=1S/C70H64N2O/c1-4-6-7-8-9-25-47-73-62-44-46-64-66(51-62)69(54-27-15-10-16-28-54)63-45-37-52(3)48-65(63)70(64)55-41-38-53(39-42-55)40-43-57-50-67(71(58-29-17-11-18-30-58)59-31-19-12-20-32-59)56(26-5-2)49-68(57)72(60-33-21-13-22-34-60)61-35-23-14-24-36-61/h5,10-24,26-46,48-51H,4,6-9,25,47H2,1-3H3/b26-5+,43-40+
InChIKeyOBKYAYHQRFGLKC-QTUUZHFESA-N
MW949.30 g/mol
LogP20.52
Rot. Bonds19

About 2-[(E)-2-[4-(2-methyl-6-octoxy-10-phenylanthracen-9-yl)phenyl]ethenyl]-1-N,1-N,4-N,4-N-tetraphenyl-5-[(E)-prop-1-enyl]benzene-1,4-diamine

2-[(E)-2-[4-(2-methyl-6-octoxy-10-phenylanthracen-9-yl)phenyl]ethenyl]-1-N,1-N,4-N,4-N-tetraphenyl-5-[(E)-prop-1-enyl]benzene-1,4-diamine (PubChem CID 20710105) has the molecular formula C70H64N2O and a molecular weight of 949.30 g/mol. Its IUPAC name is 2-[(E)-2-[4-(2-methyl-6-octoxy-10-phenylanthracen-9-yl)phenyl]ethenyl]-1-N,1-N,4-N,4-N-tetraphenyl-5-[(E)-prop-1-enyl]benzene-1,4-diamine.

Molecular Properties

Compound Name2-[(E)-2-[4-(2-methyl-6-octoxy-10-phenylanthracen-9-yl)phenyl]ethenyl]-1-N,1-N,4-N,4-N-tetraphenyl-5-[(E)-prop-1-enyl]benzene-1,4-diamine
PubChem CID20710105
Molecular FormulaC70H64N2O
Molecular Weight949.30 g/mol
Exact Mass948.50
IUPAC Name2-[(E)-2-[4-(2-methyl-6-octoxy-10-phenylanthracen-9-yl)phenyl]ethenyl]-1-N,1-N,4-N,4-N-tetraphenyl-5-[(E)-prop-1-enyl]benzene-1,4-diamine
SMILESC/C=C/c1cc(N(c2ccccc2)c2ccccc2)c(/C=C/c2ccc(-c3c4ccc(OCCCCCCCC)cc4c(-c4ccccc4)c4ccc(C)cc34)cc2)cc1N(c1ccccc1)c1ccccc1
InChIInChI=1S/C70H64N2O/c1-4-6-7-8-9-25-47-73-62-44-46-64-66(51-62)69(54-27-15-10-16-28-54)63-45-37-52(3)48-65(63)70(64)55-41-38-53(39-42-55)40-43-57-50-67(71(58-29-17-11-18-30-58)59-31-19-12-20-32-59)56(26-5-2)49-68(57)72(60-33-21-13-22-34-60)61-35-23-14-24-36-61/h5,10-24,26-46,48-51H,4,6-9,25,47H2,1-3H3/b26-5+,43-40+
InChIKeyOBKYAYHQRFGLKC-QTUUZHFESA-N
XLogP20.52
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500949.30
LogP ≤ 520.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

1-hexoxy-4-[(E)-2-(4-methylphenyl)ethenyl]benzene
CID 163706306
2-(4-hexoxyphenyl)-4-methyl-1-[(E)-prop-1-enyl]benzene
CID 170925492
1,2-bis[2-(4-pentadecoxyphenyl)ethenyl]benzene
CID 141172916
1-hexoxy-3-[4-[(Z)-prop-1-enyl]phenyl]benzene;hydroiodide
CID 142267650
N-[4-[(E)-2-[2,5-dihexoxy-4-[(E)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
CID 101129124
4-(4-butoxyphenyl)-5-(4-methylphenyl)-1-N,1-N,2-N,2-N-tetrakis(4-phenylphenyl)benzene-1,2-diamine
CID 118601967
N-[4-[(E)-2-[4-(N-[4-[(E)-2-[4-(N-(3,4-dimethylphenyl)anilino)phenyl]ethenyl]-3-methylphenyl]-4-pentoxyanilino)-2-methylphenyl]ethenyl]phenyl]-3,4-dimethyl-N-phenylaniline
CID 118245572
3-methyl-N-(3-methylphenyl)-N-[4-[10-[4-[(E)-2-(4-naphthalen-2-ylphenyl)ethenyl]phenyl]anthracen-9-yl]phenyl]aniline;3-methyl-N-[4-[10-[4-[(E)-2-(4-naphthalen-2-ylphenyl)ethenyl]phenyl]anthracen-9-yl]phenyl]-N-phenylaniline;4-[10-[4-[(E)-2-(4-naphthalen-2-ylphenyl)ethenyl]phenyl]anthracen-9-yl]-N,N-diphenylaniline;N-[4-[10-[4-[(E)-2-(4-naphthalen-2-ylphenyl)ethenyl]phenyl]anthracen-9-yl]phenyl]-N-phenylnaphthalen-1-amine;N-[4-[10-[4-[(E)-2-(4-naphthalen-2-ylphenyl)ethenyl]phenyl]anthracen-9-yl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 158523773
9-[4-carbazol-9-yl-2-[(E)-prop-1-enyl]-5-[(E)-2-(5,9,11-trimethyl-6b,7-dihydroperylen-3-yl)ethenyl]phenyl]carbazole;9-[4-carbazol-9-yl-2-[(E)-prop-1-enyl]-5-[(E)-2-(7,9,10-trimethylphenanthren-2-yl)ethenyl]phenyl]carbazole;1-N,4-N-diphenyl-2-[(E)-prop-1-enyl]-1-N,4-N-dipyridin-4-yl-5-[(E)-2-(4,7,9-trimethylpyren-2-yl)ethenyl]benzene-1,4-diamine;2-[(E)-2-(6-hexoxy-2,10-dimethylanthracen-9-yl)ethenyl]-1-N,4-N-diphenyl-5-[(E)-prop-1-enyl]-1-N,4-N-dipyridin-4-ylbenzene-1,4-diamine;2-[(E)-2-(9-hexyl-7,9-dimethylfluoren-2-yl)ethenyl]-1-N,4-N-bis(4-methylphenyl)-1-N,4-N-diphenyl-5-[(E)-prop-1-enyl]benzene-1,4-diamine;2-[(E)-2-[6-[2-methyl-10-(6-methylnaphthalen-2-yl)-6-octoxyanthracen-9-yl]naphthalen-2-yl]ethenyl]-1-N,4-N-diphenyl-5-[(E)-prop-1-enyl]-1-N,4-N-dipyridin-4-ylbenzene-1,4-diamine;2-[(E)-2-(6-methylnaphthalen-2-yl)ethenyl]-1-N,1-N,4-N,4-N-tetraphenyl-5-[(E)-prop-1-enyl]benzene-1,4-diamine
CID 159484561
1-hexoxy-4-[(E)-2-[4-[(E)-2-[4-[4-[(E)-2-[4-[(E)-2-(4-hexoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]phenyl]ethenyl]phenyl]ethenyl]benzene
CID 101334756
2-[(E)-2-(1,5-dihexyl-6-methylnaphthalen-2-yl)ethenyl]-1-N,4-N-diphenyl-5-[(E)-prop-1-enyl]-1-N,4-N-dipyridin-4-ylbenzene-1,4-diamine
CID 20710101
5-dodecoxy-2-(2-phenylethenyl)benzonitrile
CID 175548052

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[4-(2-methyl-6-octoxy-10-phenylanthracen-9-yl)phenyl]ethenyl]-1-N,1-N,4-N,4-N-tetraphenyl-5-[(E)-prop-1-enyl]benzene-1,4-diamine?
The IUPAC name of 2-[(E)-2-[4-(2-methyl-6-octoxy-10-phenylanthracen-9-yl)phenyl]ethenyl]-1-N,1-N,4-N,4-N-tetraphenyl-5-[(E)-prop-1-enyl]benzene-1,4-diamine (CID 20710105) is 2-[(E)-2-[4-(2-methyl-6-octoxy-10-phenylanthracen-9-yl)phenyl]ethenyl]-1-N,1-N,4-N,4-N-tetraphenyl-5-[(E)-prop-1-enyl]benzene-1,4-diamine.
What is the SMILES notation for 2-[(E)-2-[4-(2-methyl-6-octoxy-10-phenylanthracen-9-yl)phenyl]ethenyl]-1-N,1-N,4-N,4-N-tetraphenyl-5-[(E)-prop-1-enyl]benzene-1,4-diamine?
The canonical SMILES for 2-[(E)-2-[4-(2-methyl-6-octoxy-10-phenylanthracen-9-yl)phenyl]ethenyl]-1-N,1-N,4-N,4-N-tetraphenyl-5-[(E)-prop-1-enyl]benzene-1,4-diamine is C/C=C/c1cc(N(c2ccccc2)c2ccccc2)c(/C=C/c2ccc(-c3c4ccc(OCCCCCCCC)cc4c(-c4ccccc4)c4ccc(C)cc34)cc2)cc1N(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[(E)-2-[4-(2-methyl-6-octoxy-10-phenylanthracen-9-yl)phenyl]ethenyl]-1-N,1-N,4-N,4-N-tetraphenyl-5-[(E)-prop-1-enyl]benzene-1,4-diamine?
The InChIKey is OBKYAYHQRFGLKC-QTUUZHFESA-N. The full InChI is InChI=1S/C70H64N2O/c1-4-6-7-8-9-25-47-73-62-44-46-64-66(51-62)69(54-27-15-10-16-28-54)63-45-37-52(3)48-65(63)70(64)55-41-38-53(39-42-55)40-43-57-50-67(71(58-29-17-11-18-30-58)59-31-19-12-20-32-59)56(26-5-2)49-68(57)72(60-33-21-13-22-34-60)61-35-23-14-24-36-61/h5,10-24,26-46,48-51H,4,6-9,25,47H2,1-3H3/b26-5+,43-40+.
What are the key properties of 2-[(E)-2-[4-(2-methyl-6-octoxy-10-phenylanthracen-9-yl)phenyl]ethenyl]-1-N,1-N,4-N,4-N-tetraphenyl-5-[(E)-prop-1-enyl]benzene-1,4-diamine?
2-[(E)-2-[4-(2-methyl-6-octoxy-10-phenylanthracen-9-yl)phenyl]ethenyl]-1-N,1-N,4-N,4-N-tetraphenyl-5-[(E)-prop-1-enyl]benzene-1,4-diamine has a molecular weight of 949.30 g/mol, XLogP of 20.52, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[4-(2-methyl-6-octoxy-10-phenylanthracen-9-yl)phenyl]ethenyl]-1-N,1-N,4-N,4-N-tetraphenyl-5-[(E)-prop-1-enyl]benzene-1,4-diamine is sourced from PubChem (CID 20710105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).