2-[3-[3-[cyclohexa-1,3-dien-1-yl(phenyl)methyl]phenyl]phenyl]-9,9-bis[(2Z)-penta-2,4-dien-2-yl]fluorene

C48H42 — CID 145412837

IUPAC2-[3-[3-[cyclohexa-1,3-dien-1-yl(phenyl)methyl]phenyl]phenyl]-9,9-bis[(2Z)-penta-2,4-dien-2-yl]fluorene
SMILESC=C/C=C(/C)C1(/C(C)=C\C=C)c2ccccc2-c2ccc(-c3cccc(-c4cccc(C(C5=CC=CCC5)c5ccccc5)c4)c3)cc21
InChIInChI=1S/C48H42/c1-5-17-34(3)48(35(4)18-6-2)45-28-14-13-27-43(45)44-30-29-41(33-46(44)48)39-24-15-23-38(31-39)40-25-16-26-42(32-40)47(36-19-9-7-10-20-36)37-21-11-8-12-22-37/h5-11,13-21,23-33,47H,1-2,12,22H2,3-4H3/b34-17-,35-18-
InChIKeyPRKKIZJYFXTDBX-LYZYYCFWSA-N
MW618.86 g/mol
LogP12.96
Rot. Bonds9

About 2-[3-[3-[cyclohexa-1,3-dien-1-yl(phenyl)methyl]phenyl]phenyl]-9,9-bis[(2Z)-penta-2,4-dien-2-yl]fluorene

2-[3-[3-[cyclohexa-1,3-dien-1-yl(phenyl)methyl]phenyl]phenyl]-9,9-bis[(2Z)-penta-2,4-dien-2-yl]fluorene (PubChem CID 145412837) has the molecular formula C48H42 and a molecular weight of 618.86 g/mol. Its IUPAC name is 2-[3-[3-[cyclohexa-1,3-dien-1-yl(phenyl)methyl]phenyl]phenyl]-9,9-bis[(2Z)-penta-2,4-dien-2-yl]fluorene.

Molecular Properties

Compound Name2-[3-[3-[cyclohexa-1,3-dien-1-yl(phenyl)methyl]phenyl]phenyl]-9,9-bis[(2Z)-penta-2,4-dien-2-yl]fluorene
PubChem CID145412837
Molecular FormulaC48H42
Molecular Weight618.86 g/mol
Exact Mass618.33
IUPAC Name2-[3-[3-[cyclohexa-1,3-dien-1-yl(phenyl)methyl]phenyl]phenyl]-9,9-bis[(2Z)-penta-2,4-dien-2-yl]fluorene
SMILESC=C/C=C(/C)C1(/C(C)=C\C=C)c2ccccc2-c2ccc(-c3cccc(-c4cccc(C(C5=CC=CCC5)c5ccccc5)c4)c3)cc21
InChIInChI=1S/C48H42/c1-5-17-34(3)48(35(4)18-6-2)45-28-14-13-27-43(45)44-30-29-41(33-46(44)48)39-24-15-23-38(31-39)40-25-16-26-42(32-40)47(36-19-9-7-10-20-36)37-21-11-8-12-22-37/h5-11,13-21,23-33,47H,1-2,12,22H2,3-4H3/b34-17-,35-18-
InChIKeyPRKKIZJYFXTDBX-LYZYYCFWSA-N
XLogP12.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.86
LogP ≤ 512.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-cyclohexa-1,3-dien-1-yl-9,9-dimethylfluorene
CID 142381891
2-cyclohexa-1,3-dien-1-yl-9,9'-spirobi[fluorene]
CID 142381902
3-[9-(3-ethenylpenta-2,4-dien-2-yl)-9-prop-1-en-2-ylfluoren-2-yl]aniline
CID 145412765
2-[4-[phenyl-(4-phenylphenyl)methyl]phenyl]-9,9'-spirobi[fluorene]
CID 155616798
N-(3-cyclohexa-1,3-dien-1-yl-5-phenylphenyl)-N-[3-[4-[7-[4-[3-(N-(9,9-dimethylfluoren-2-yl)-3,5-diphenylanilino)phenyl]phenyl]-9,9-dimethyl-1,9a-dihydrofluoren-2-yl]phenyl]phenyl]-9,9-dimethylfluoren-2-amine
CID 89356006
1-cyclohexa-1,3-dien-1-yl-3-phenylbenzene;ethane
CID 144938549
2-[4-[[4-(9,9-dimethylfluoren-2-yl)phenyl]-[4-(4-phenylphenyl)phenyl]methyl]phenyl]-9,9-dimethylfluorene
CID 165167642
N-(2-cyclohexa-1,3-dien-1-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-9,9-dimethyl-5-[4-(4-phenylphenyl)phenyl]fluoren-2-amine
CID 138723735
5-cyclohexa-1,3-dien-1-yl-12-hexa-1,3,5-trien-2-yl-2,8-bis(4-phenylphenyl)benzo[10]annulene
CID 72556045
9-[(2E,4Z)-hexa-2,4-dien-3-yl]-9-[(2E,4Z)-6-methylhepta-2,4-dien-3-yl]-2-phenylfluorene
CID 167484417
1-cyclohexa-1,3-dien-1-ylethylbenzene;osmium
CID 145295082
N-[4-[4-(N-cyclohexa-1,3-dien-1-ylanilino)phenyl]naphthalen-1-yl]-9,9-dimethyl-N-(3-phenylphenyl)fluoren-2-amine
CID 118503357

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[cyclohexa-1,3-dien-1-yl(phenyl)methyl]phenyl]phenyl]-9,9-bis[(2Z)-penta-2,4-dien-2-yl]fluorene?
The IUPAC name of 2-[3-[3-[cyclohexa-1,3-dien-1-yl(phenyl)methyl]phenyl]phenyl]-9,9-bis[(2Z)-penta-2,4-dien-2-yl]fluorene (CID 145412837) is 2-[3-[3-[cyclohexa-1,3-dien-1-yl(phenyl)methyl]phenyl]phenyl]-9,9-bis[(2Z)-penta-2,4-dien-2-yl]fluorene.
What is the SMILES notation for 2-[3-[3-[cyclohexa-1,3-dien-1-yl(phenyl)methyl]phenyl]phenyl]-9,9-bis[(2Z)-penta-2,4-dien-2-yl]fluorene?
The canonical SMILES for 2-[3-[3-[cyclohexa-1,3-dien-1-yl(phenyl)methyl]phenyl]phenyl]-9,9-bis[(2Z)-penta-2,4-dien-2-yl]fluorene is C=C/C=C(/C)C1(/C(C)=C\C=C)c2ccccc2-c2ccc(-c3cccc(-c4cccc(C(C5=CC=CCC5)c5ccccc5)c4)c3)cc21.
What is the InChIKey of 2-[3-[3-[cyclohexa-1,3-dien-1-yl(phenyl)methyl]phenyl]phenyl]-9,9-bis[(2Z)-penta-2,4-dien-2-yl]fluorene?
The InChIKey is PRKKIZJYFXTDBX-LYZYYCFWSA-N. The full InChI is InChI=1S/C48H42/c1-5-17-34(3)48(35(4)18-6-2)45-28-14-13-27-43(45)44-30-29-41(33-46(44)48)39-24-15-23-38(31-39)40-25-16-26-42(32-40)47(36-19-9-7-10-20-36)37-21-11-8-12-22-37/h5-11,13-21,23-33,47H,1-2,12,22H2,3-4H3/b34-17-,35-18-.
What are the key properties of 2-[3-[3-[cyclohexa-1,3-dien-1-yl(phenyl)methyl]phenyl]phenyl]-9,9-bis[(2Z)-penta-2,4-dien-2-yl]fluorene?
2-[3-[3-[cyclohexa-1,3-dien-1-yl(phenyl)methyl]phenyl]phenyl]-9,9-bis[(2Z)-penta-2,4-dien-2-yl]fluorene has a molecular weight of 618.86 g/mol, XLogP of 12.96, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[cyclohexa-1,3-dien-1-yl(phenyl)methyl]phenyl]phenyl]-9,9-bis[(2Z)-penta-2,4-dien-2-yl]fluorene is sourced from PubChem (CID 145412837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).