3-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]cyclohexa-1,5-dien-1-yl]-4-phenyl-N,N-bis[4-phenyl-3-(4-phenylphenyl)phenyl]aniline

C72H57N — CID 134194323

IUPAC3-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]cyclohexa-1,5-dien-1-yl]-4-phenyl-N,N-bis[4-phenyl-3-(4-phenylphenyl)phenyl]aniline
SMILESC/C=C\C(=C/C)C1C=CC(c2cc(N(c3ccc(-c4ccccc4)c(-c4ccc(-c5ccccc5)cc4)c3)c3ccc(-c4ccccc4)c(-c4ccc(-c5ccccc5)cc4)c3)ccc2-c2ccccc2)=CC1
InChIInChI=1S/C72H57N/c1-3-20-52(4-2)55-31-37-61(38-32-55)70-49-64(43-46-67(70)58-25-14-7-15-26-58)73(65-44-47-68(59-27-16-8-17-28-59)71(50-65)62-39-33-56(34-40-62)53-21-10-5-11-22-53)66-45-48-69(60-29-18-9-19-30-60)72(51-66)63-41-35-57(36-42-63)54-23-12-6-13-24-54/h3-31,33-51,55H,32H2,1-2H3/b20-3-,52-4+
InChIKeyFYNFGRMLPQYSAJ-XRZYETGYSA-N
MW936.26 g/mol
LogP20.31
Rot. Bonds13

About 3-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]cyclohexa-1,5-dien-1-yl]-4-phenyl-N,N-bis[4-phenyl-3-(4-phenylphenyl)phenyl]aniline

3-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]cyclohexa-1,5-dien-1-yl]-4-phenyl-N,N-bis[4-phenyl-3-(4-phenylphenyl)phenyl]aniline (PubChem CID 134194323) has the molecular formula C72H57N and a molecular weight of 936.26 g/mol. Its IUPAC name is 3-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]cyclohexa-1,5-dien-1-yl]-4-phenyl-N,N-bis[4-phenyl-3-(4-phenylphenyl)phenyl]aniline.

Molecular Properties

Compound Name3-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]cyclohexa-1,5-dien-1-yl]-4-phenyl-N,N-bis[4-phenyl-3-(4-phenylphenyl)phenyl]aniline
PubChem CID134194323
Molecular FormulaC72H57N
Molecular Weight936.26 g/mol
Exact Mass935.45
IUPAC Name3-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]cyclohexa-1,5-dien-1-yl]-4-phenyl-N,N-bis[4-phenyl-3-(4-phenylphenyl)phenyl]aniline
SMILESC/C=C\C(=C/C)C1C=CC(c2cc(N(c3ccc(-c4ccccc4)c(-c4ccc(-c5ccccc5)cc4)c3)c3ccc(-c4ccccc4)c(-c4ccc(-c5ccccc5)cc4)c3)ccc2-c2ccccc2)=CC1
InChIInChI=1S/C72H57N/c1-3-20-52(4-2)55-31-37-61(38-32-55)70-49-64(43-46-67(70)58-25-14-7-15-26-58)73(65-44-47-68(59-27-16-8-17-28-59)71(50-65)62-39-33-56(34-40-62)53-21-10-5-11-22-53)66-45-48-69(60-29-18-9-19-30-60)72(51-66)63-41-35-57(36-42-63)54-23-12-6-13-24-54/h3-31,33-51,55H,32H2,1-2H3/b20-3-,52-4+
InChIKeyFYNFGRMLPQYSAJ-XRZYETGYSA-N
XLogP20.31
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500936.26
LogP ≤ 520.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-phenyl-N,N,3-tris(4-phenylphenyl)aniline
CID 121477646
N-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-(4-phenylphenyl)phenyl]-3-phenyl-N,4-bis(4-phenylphenyl)aniline
CID 134320776
4-(4-cyclohexa-1,5-dien-1-ylphenyl)-3-phenyl-N,N-bis[3-phenyl-4-(4-phenylphenyl)phenyl]aniline
CID 166990153
N,N,3-triphenyl-4-[4-(N-phenylanilino)phenyl]aniline
CID 18780381
4-(4-methylcyclohexa-1,5-dien-1-yl)-N-[4-(4-methylphenyl)phenyl]-N-(4-phenylphenyl)aniline
CID 144854487
4-(4-phenylcyclohexa-1,5-dien-1-yl)-N-[4-(4-phenylphenyl)phenyl]-N-[4-[4-(4-phenylphenyl)phenyl]phenyl]aniline
CID 134194276
9,9-dimethyl-2-N,2-N-diphenyl-7-N-(4-phenylcyclohexa-2,4-dien-1-yl)-7-N-(4-phenylphenyl)fluorene-2,7-diamine
CID 167250657
N,N-bis(4-bromophenyl)-3-phenyl-4-(4-phenylphenyl)aniline
CID 153293994
2-(4-methylcyclohexa-1,5-dien-1-yl)-N-(2-phenylphenyl)-N-(3-phenylphenyl)aniline
CID 134219894
4-[2-[4-(N-(4-cyclohexa-1,5-dien-1-ylphenyl)anilino)phenyl]phenyl]-N,3-diphenyl-N-(4-phenylphenyl)aniline
CID 155393010
N-(3-methylphenyl)-4-[4-(N-(3-methylphenyl)-4-phenylanilino)-2-phenylphenyl]-3-phenyl-N-(4-phenylphenyl)aniline
CID 20758364
N-[(2E,4Z)-hexa-2,4-dien-2-yl]-3,4-diphenyl-N-(4-phenylcyclohexa-1,5-dien-1-yl)aniline
CID 134194236

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]cyclohexa-1,5-dien-1-yl]-4-phenyl-N,N-bis[4-phenyl-3-(4-phenylphenyl)phenyl]aniline?
The IUPAC name of 3-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]cyclohexa-1,5-dien-1-yl]-4-phenyl-N,N-bis[4-phenyl-3-(4-phenylphenyl)phenyl]aniline (CID 134194323) is 3-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]cyclohexa-1,5-dien-1-yl]-4-phenyl-N,N-bis[4-phenyl-3-(4-phenylphenyl)phenyl]aniline.
What is the SMILES notation for 3-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]cyclohexa-1,5-dien-1-yl]-4-phenyl-N,N-bis[4-phenyl-3-(4-phenylphenyl)phenyl]aniline?
The canonical SMILES for 3-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]cyclohexa-1,5-dien-1-yl]-4-phenyl-N,N-bis[4-phenyl-3-(4-phenylphenyl)phenyl]aniline is C/C=C\C(=C/C)C1C=CC(c2cc(N(c3ccc(-c4ccccc4)c(-c4ccc(-c5ccccc5)cc4)c3)c3ccc(-c4ccccc4)c(-c4ccc(-c5ccccc5)cc4)c3)ccc2-c2ccccc2)=CC1.
What is the InChIKey of 3-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]cyclohexa-1,5-dien-1-yl]-4-phenyl-N,N-bis[4-phenyl-3-(4-phenylphenyl)phenyl]aniline?
The InChIKey is FYNFGRMLPQYSAJ-XRZYETGYSA-N. The full InChI is InChI=1S/C72H57N/c1-3-20-52(4-2)55-31-37-61(38-32-55)70-49-64(43-46-67(70)58-25-14-7-15-26-58)73(65-44-47-68(59-27-16-8-17-28-59)71(50-65)62-39-33-56(34-40-62)53-21-10-5-11-22-53)66-45-48-69(60-29-18-9-19-30-60)72(51-66)63-41-35-57(36-42-63)54-23-12-6-13-24-54/h3-31,33-51,55H,32H2,1-2H3/b20-3-,52-4+.
What are the key properties of 3-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]cyclohexa-1,5-dien-1-yl]-4-phenyl-N,N-bis[4-phenyl-3-(4-phenylphenyl)phenyl]aniline?
3-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]cyclohexa-1,5-dien-1-yl]-4-phenyl-N,N-bis[4-phenyl-3-(4-phenylphenyl)phenyl]aniline has a molecular weight of 936.26 g/mol, XLogP of 20.31, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]cyclohexa-1,5-dien-1-yl]-4-phenyl-N,N-bis[4-phenyl-3-(4-phenylphenyl)phenyl]aniline is sourced from PubChem (CID 134194323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).