4-[(2Z,4Z)-hexa-2,4-dienyl]-N-[4-[4-[9-(2-methylphenyl)fluoren-9-yl]phenyl]phenyl]-N-(4-phenylphenyl)aniline

C56H45N — CID 139522847

IUPAC4-[(2Z,4Z)-hexa-2,4-dienyl]-N-[4-[4-[9-(2-methylphenyl)fluoren-9-yl]phenyl]phenyl]-N-(4-phenylphenyl)aniline
SMILESC/C=C\C=C/Cc1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccc(C4(c5ccccc5C)c5ccccc5-c5ccccc54)cc3)cc2)cc1
InChIInChI=1S/C56H45N/c1-3-4-5-7-17-42-25-35-48(36-26-42)57(49-37-29-45(30-38-49)43-18-8-6-9-19-43)50-39-31-46(32-40-50)44-27-33-47(34-28-44)56(53-22-13-10-16-41(53)2)54-23-14-11-20-51(54)52-21-12-15-24-55(52)56/h3-16,18-40H,17H2,1-2H3/b4-3-,7-5-
InChIKeyICEFWYRBEJEDFU-MRWCJKGFSA-N
MW731.98 g/mol
LogP14.84
Rot. Bonds10

About 4-[(2Z,4Z)-hexa-2,4-dienyl]-N-[4-[4-[9-(2-methylphenyl)fluoren-9-yl]phenyl]phenyl]-N-(4-phenylphenyl)aniline

4-[(2Z,4Z)-hexa-2,4-dienyl]-N-[4-[4-[9-(2-methylphenyl)fluoren-9-yl]phenyl]phenyl]-N-(4-phenylphenyl)aniline (PubChem CID 139522847) has the molecular formula C56H45N and a molecular weight of 731.98 g/mol. Its IUPAC name is 4-[(2Z,4Z)-hexa-2,4-dienyl]-N-[4-[4-[9-(2-methylphenyl)fluoren-9-yl]phenyl]phenyl]-N-(4-phenylphenyl)aniline.

Molecular Properties

Compound Name4-[(2Z,4Z)-hexa-2,4-dienyl]-N-[4-[4-[9-(2-methylphenyl)fluoren-9-yl]phenyl]phenyl]-N-(4-phenylphenyl)aniline
PubChem CID139522847
Molecular FormulaC56H45N
Molecular Weight731.98 g/mol
Exact Mass731.36
IUPAC Name4-[(2Z,4Z)-hexa-2,4-dienyl]-N-[4-[4-[9-(2-methylphenyl)fluoren-9-yl]phenyl]phenyl]-N-(4-phenylphenyl)aniline
SMILESC/C=C\C=C/Cc1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccc(C4(c5ccccc5C)c5ccccc5-c5ccccc54)cc3)cc2)cc1
InChIInChI=1S/C56H45N/c1-3-4-5-7-17-42-25-35-48(36-26-42)57(49-37-29-45(30-38-49)43-18-8-6-9-19-43)50-39-31-46(32-40-50)44-27-33-47(34-28-44)56(53-22-13-10-16-41(53)2)54-23-14-11-20-51(54)52-21-12-15-24-55(52)56/h3-16,18-40H,17H2,1-2H3/b4-3-,7-5-
InChIKeyICEFWYRBEJEDFU-MRWCJKGFSA-N
XLogP14.84
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.98
LogP ≤ 514.84
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-[4-[4-[9-(4-octylphenyl)fluoren-9-yl]-N-[4-[9-(4-octylphenyl)fluoren-9-yl]phenyl]anilino]phenyl]-N,N-bis[4-[9-(4-octylphenyl)fluoren-9-yl]phenyl]aniline
CID 141098766
9,9-diphenyl-N-[4-(9-phenylfluoren-9-yl)phenyl]-N-[4-(4-phenylphenyl)phenyl]fluoren-2-amine
CID 121464320
N-(2,6-dimethyl-4-phenylphenyl)-9,9-diphenyl-N-(4-phenylphenyl)fluoren-2-amine
CID 118298346
9-(2-bromophenyl)-9-(4-methylphenyl)-N,N-bis(4-phenylphenyl)fluoren-2-amine
CID 118049371
2-N,7-N-bis[9-(2,5-dimethylphenyl)-9-(4-ethenylphenyl)fluoren-2-yl]-9,9-dimethyl-2-N,7-N-bis(4-phenylphenyl)fluorene-2,7-diamine
CID 146516509
9-(4-methylphenyl)-N-[9-(4-methylphenyl)-9-phenylfluoren-3-yl]-9-phenyl-N-(4-phenylphenyl)fluoren-2-amine
CID 177067075
N-[4-(9,9-diphenylfluoren-3-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 118155143
N-[4-(14-phenyl-14-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaenyl)phenyl]-N-[4-(4-propylphenyl)phenyl]-9,9'-spirobi[fluorene]-2-amine
CID 146414854
9-(2,5-dimethylphenyl)-N-[4-[4-(N-[9-(2,5-dimethylphenyl)-9-(4-ethenylphenyl)fluoren-2-yl]-4-phenylanilino)-2-fluorophenyl]-3-fluorophenyl]-9-(4-ethenylphenyl)-N-(4-phenylphenyl)fluoren-2-amine
CID 166648049
propane;spiro[fluorene-9,6'-tricyclo[5.2.2.22,5]trideca-1(10),2(13),3,5(12),7(11),8-hexaene]
CID 144938761
3-methyl-4-(2-methylphenyl)-N-(4-phenylphenyl)-N-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]aniline
CID 145025124
N-[4-[9-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]fluoren-9-yl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine
CID 90274459

Frequently Asked Questions

What is the IUPAC name of 4-[(2Z,4Z)-hexa-2,4-dienyl]-N-[4-[4-[9-(2-methylphenyl)fluoren-9-yl]phenyl]phenyl]-N-(4-phenylphenyl)aniline?
The IUPAC name of 4-[(2Z,4Z)-hexa-2,4-dienyl]-N-[4-[4-[9-(2-methylphenyl)fluoren-9-yl]phenyl]phenyl]-N-(4-phenylphenyl)aniline (CID 139522847) is 4-[(2Z,4Z)-hexa-2,4-dienyl]-N-[4-[4-[9-(2-methylphenyl)fluoren-9-yl]phenyl]phenyl]-N-(4-phenylphenyl)aniline.
What is the SMILES notation for 4-[(2Z,4Z)-hexa-2,4-dienyl]-N-[4-[4-[9-(2-methylphenyl)fluoren-9-yl]phenyl]phenyl]-N-(4-phenylphenyl)aniline?
The canonical SMILES for 4-[(2Z,4Z)-hexa-2,4-dienyl]-N-[4-[4-[9-(2-methylphenyl)fluoren-9-yl]phenyl]phenyl]-N-(4-phenylphenyl)aniline is C/C=C\C=C/Cc1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccc(C4(c5ccccc5C)c5ccccc5-c5ccccc54)cc3)cc2)cc1.
What is the InChIKey of 4-[(2Z,4Z)-hexa-2,4-dienyl]-N-[4-[4-[9-(2-methylphenyl)fluoren-9-yl]phenyl]phenyl]-N-(4-phenylphenyl)aniline?
The InChIKey is ICEFWYRBEJEDFU-MRWCJKGFSA-N. The full InChI is InChI=1S/C56H45N/c1-3-4-5-7-17-42-25-35-48(36-26-42)57(49-37-29-45(30-38-49)43-18-8-6-9-19-43)50-39-31-46(32-40-50)44-27-33-47(34-28-44)56(53-22-13-10-16-41(53)2)54-23-14-11-20-51(54)52-21-12-15-24-55(52)56/h3-16,18-40H,17H2,1-2H3/b4-3-,7-5-.
What are the key properties of 4-[(2Z,4Z)-hexa-2,4-dienyl]-N-[4-[4-[9-(2-methylphenyl)fluoren-9-yl]phenyl]phenyl]-N-(4-phenylphenyl)aniline?
4-[(2Z,4Z)-hexa-2,4-dienyl]-N-[4-[4-[9-(2-methylphenyl)fluoren-9-yl]phenyl]phenyl]-N-(4-phenylphenyl)aniline has a molecular weight of 731.98 g/mol, XLogP of 14.84, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2Z,4Z)-hexa-2,4-dienyl]-N-[4-[4-[9-(2-methylphenyl)fluoren-9-yl]phenyl]phenyl]-N-(4-phenylphenyl)aniline is sourced from PubChem (CID 139522847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).