4-[(E)-2-[6-[(E)-2-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]ethenyl]-9,10-diphenylphenanthren-3-yl]ethenyl]-N,N-bis(4-tert-butylphenyl)aniline

C82H80N2 — CID 88888080

IUPAC4-[(E)-2-[6-[(E)-2-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]ethenyl]-9,10-diphenylphenanthren-3-yl]ethenyl]-N,N-bis(4-tert-butylphenyl)aniline
SMILESCC(C)(C)c1ccc(N(c2ccc(/C=C/c3ccc4c(-c5ccccc5)c(-c5ccccc5)c5ccc(/C=C/c6ccc(N(c7ccc(C(C)(C)C)cc7)c7ccc(C(C)(C)C)cc7)cc6)cc5c4c3)cc2)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C82H80N2/c1-79(2,3)63-33-45-69(46-34-63)83(70-47-35-64(36-48-70)80(4,5)6)67-41-27-57(28-42-67)23-25-59-31-53-73-75(55-59)76-56-60(32-54-74(76)78(62-21-17-14-18-22-62)77(73)61-19-15-13-16-20-61)26-24-58-29-43-68(44-30-58)84(71-49-37-65(38-50-71)81(7,8)9)72-51-39-66(40-52-72)82(10,11)12/h13-56H,1-12H3/b25-23+,26-24+
InChIKeyVLUBGLUZNFHLHI-OGGGYYITSA-N
MW1093.56 g/mol
LogP23.80
Rot. Bonds12

About 4-[(E)-2-[6-[(E)-2-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]ethenyl]-9,10-diphenylphenanthren-3-yl]ethenyl]-N,N-bis(4-tert-butylphenyl)aniline

4-[(E)-2-[6-[(E)-2-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]ethenyl]-9,10-diphenylphenanthren-3-yl]ethenyl]-N,N-bis(4-tert-butylphenyl)aniline (PubChem CID 88888080) has the molecular formula C82H80N2 and a molecular weight of 1093.56 g/mol. Its IUPAC name is 4-[(E)-2-[6-[(E)-2-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]ethenyl]-9,10-diphenylphenanthren-3-yl]ethenyl]-N,N-bis(4-tert-butylphenyl)aniline.

Molecular Properties

Compound Name4-[(E)-2-[6-[(E)-2-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]ethenyl]-9,10-diphenylphenanthren-3-yl]ethenyl]-N,N-bis(4-tert-butylphenyl)aniline
PubChem CID88888080
Molecular FormulaC82H80N2
Molecular Weight1093.56 g/mol
Exact Mass1092.63
IUPAC Name4-[(E)-2-[6-[(E)-2-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]ethenyl]-9,10-diphenylphenanthren-3-yl]ethenyl]-N,N-bis(4-tert-butylphenyl)aniline
SMILESCC(C)(C)c1ccc(N(c2ccc(/C=C/c3ccc4c(-c5ccccc5)c(-c5ccccc5)c5ccc(/C=C/c6ccc(N(c7ccc(C(C)(C)C)cc7)c7ccc(C(C)(C)C)cc7)cc6)cc5c4c3)cc2)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C82H80N2/c1-79(2,3)63-33-45-69(46-34-63)83(70-47-35-64(36-48-70)80(4,5)6)67-41-27-57(28-42-67)23-25-59-31-53-73-75(55-59)76-56-60(32-54-74(76)78(62-21-17-14-18-22-62)77(73)61-19-15-13-16-20-61)26-24-58-29-43-68(44-30-58)84(71-49-37-65(38-50-71)81(7,8)9)72-51-39-66(40-52-72)82(10,11)12/h13-56H,1-12H3/b25-23+,26-24+
InChIKeyVLUBGLUZNFHLHI-OGGGYYITSA-N
XLogP23.80
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001093.56
LogP ≤ 523.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-2-[9,10-diphenyl-6-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenanthren-3-yl]ethenyl]-N,N-diphenylaniline
CID 88888011
4-[(E)-2-[9,10-bis(4-methoxyphenyl)-6-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenanthren-3-yl]ethenyl]-N,N-diphenylaniline
CID 88888023
N-(4-tert-butylphenyl)-4-methyl-N-[4-[(E)-2-[4-[4-(N-phenylanilino)phenyl]phenyl]ethenyl]phenyl]aniline
CID 89067836
4-N-[4-[10-(4-tert-butylphenyl)anthracen-9-yl]phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine
CID 59221775
N,N-diphenyl-4-[2-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]ethenyl]aniline
CID 76823027
N-[4-[(E)-2-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]ethenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 89067517
5-N,18-N-bis(4-tert-butylphenyl)-5-N,18-N-bis(4-phenylphenyl)hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21,23,25-tridecaene-5,18-diamine
CID 89010517
1-N-phenyl-4-N-[4-[10-[4-(N-phenylanilino)phenyl]anthracen-9-yl]phenyl]-1-N-[4-[(E)-2-phenylethenyl]phenyl]-4-N-[4-(N-[4-[(E)-2-phenylethenyl]phenyl]anilino)phenyl]benzene-1,4-diamine
CID 22983474
N-(4-tert-butylphenyl)-2-methyl-N-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]aniline
CID 91106273
N-[4-[4-[(E)-2-[4-[4-(4-tert-butyl-N-naphthalen-1-ylanilino)phenyl]phenyl]ethenyl]phenyl]phenyl]-N-(4-tert-butylphenyl)naphthalen-1-amine
CID 89068086
N-[4-[2-[4-(4-tert-butyl-N-naphthalen-1-ylanilino)phenyl]ethenyl]phenyl]-N-phenylnaphthalen-2-amine
CID 91122329
4-tert-butyl-N,N-diphenylaniline
CID 11312667

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[6-[(E)-2-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]ethenyl]-9,10-diphenylphenanthren-3-yl]ethenyl]-N,N-bis(4-tert-butylphenyl)aniline?
The IUPAC name of 4-[(E)-2-[6-[(E)-2-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]ethenyl]-9,10-diphenylphenanthren-3-yl]ethenyl]-N,N-bis(4-tert-butylphenyl)aniline (CID 88888080) is 4-[(E)-2-[6-[(E)-2-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]ethenyl]-9,10-diphenylphenanthren-3-yl]ethenyl]-N,N-bis(4-tert-butylphenyl)aniline.
What is the SMILES notation for 4-[(E)-2-[6-[(E)-2-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]ethenyl]-9,10-diphenylphenanthren-3-yl]ethenyl]-N,N-bis(4-tert-butylphenyl)aniline?
The canonical SMILES for 4-[(E)-2-[6-[(E)-2-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]ethenyl]-9,10-diphenylphenanthren-3-yl]ethenyl]-N,N-bis(4-tert-butylphenyl)aniline is CC(C)(C)c1ccc(N(c2ccc(/C=C/c3ccc4c(-c5ccccc5)c(-c5ccccc5)c5ccc(/C=C/c6ccc(N(c7ccc(C(C)(C)C)cc7)c7ccc(C(C)(C)C)cc7)cc6)cc5c4c3)cc2)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 4-[(E)-2-[6-[(E)-2-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]ethenyl]-9,10-diphenylphenanthren-3-yl]ethenyl]-N,N-bis(4-tert-butylphenyl)aniline?
The InChIKey is VLUBGLUZNFHLHI-OGGGYYITSA-N. The full InChI is InChI=1S/C82H80N2/c1-79(2,3)63-33-45-69(46-34-63)83(70-47-35-64(36-48-70)80(4,5)6)67-41-27-57(28-42-67)23-25-59-31-53-73-75(55-59)76-56-60(32-54-74(76)78(62-21-17-14-18-22-62)77(73)61-19-15-13-16-20-61)26-24-58-29-43-68(44-30-58)84(71-49-37-65(38-50-71)81(7,8)9)72-51-39-66(40-52-72)82(10,11)12/h13-56H,1-12H3/b25-23+,26-24+.
What are the key properties of 4-[(E)-2-[6-[(E)-2-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]ethenyl]-9,10-diphenylphenanthren-3-yl]ethenyl]-N,N-bis(4-tert-butylphenyl)aniline?
4-[(E)-2-[6-[(E)-2-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]ethenyl]-9,10-diphenylphenanthren-3-yl]ethenyl]-N,N-bis(4-tert-butylphenyl)aniline has a molecular weight of 1093.56 g/mol, XLogP of 23.80, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[6-[(E)-2-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]ethenyl]-9,10-diphenylphenanthren-3-yl]ethenyl]-N,N-bis(4-tert-butylphenyl)aniline is sourced from PubChem (CID 88888080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).