9,9-dimethyl-2-(4-methylphenyl)fluorene;1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-4-[(1Z,3E,5E)-3-[2-(2-methylphenoxy)phenyl]hepta-1,3,5-trienyl]benzene

C55H52O — CID 144660727

IUPAC9,9-dimethyl-2-(4-methylphenyl)fluorene;1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-4-[(1Z,3E,5E)-3-[2-(2-methylphenoxy)phenyl]hepta-1,3,5-trienyl]benzene
SMILESC=C/C=C\C=C(/C)c1ccc(/C=C\C(=C/C=C/C)c2ccccc2Oc2ccccc2C)cc1.Cc1ccc(-c2ccc3c(c2)C(C)(C)c2ccccc2-3)cc1
InChIInChI=1S/C33H32O.C22H20/c1-5-7-9-14-26(3)29-23-20-28(21-24-29)22-25-30(16-8-6-2)31-17-11-13-19-33(31)34-32-18-12-10-15-27(32)4;1-15-8-10-16(11-9-15)17-12-13-19-18-6-4-5-7-20(18)22(2,3)21(19)14-17/h5-25H,1H2,2-4H3;4-14H,1-3H3/b8-6+,9-7-,25-22-,26-14+,30-16+;
InChIKeyLWEHEKBLJAKQOZ-XURVGOBESA-N
MW729.02 g/mol
LogP15.57
Rot. Bonds10

About 9,9-dimethyl-2-(4-methylphenyl)fluorene;1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-4-[(1Z,3E,5E)-3-[2-(2-methylphenoxy)phenyl]hepta-1,3,5-trienyl]benzene

9,9-dimethyl-2-(4-methylphenyl)fluorene;1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-4-[(1Z,3E,5E)-3-[2-(2-methylphenoxy)phenyl]hepta-1,3,5-trienyl]benzene (PubChem CID 144660727) has the molecular formula C55H52O and a molecular weight of 729.02 g/mol. Its IUPAC name is 9,9-dimethyl-2-(4-methylphenyl)fluorene;1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-4-[(1Z,3E,5E)-3-[2-(2-methylphenoxy)phenyl]hepta-1,3,5-trienyl]benzene.

Molecular Properties

Compound Name9,9-dimethyl-2-(4-methylphenyl)fluorene;1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-4-[(1Z,3E,5E)-3-[2-(2-methylphenoxy)phenyl]hepta-1,3,5-trienyl]benzene
PubChem CID144660727
Molecular FormulaC55H52O
Molecular Weight729.02 g/mol
Exact Mass728.40
IUPAC Name9,9-dimethyl-2-(4-methylphenyl)fluorene;1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-4-[(1Z,3E,5E)-3-[2-(2-methylphenoxy)phenyl]hepta-1,3,5-trienyl]benzene
SMILESC=C/C=C\C=C(/C)c1ccc(/C=C\C(=C/C=C/C)c2ccccc2Oc2ccccc2C)cc1.Cc1ccc(-c2ccc3c(c2)C(C)(C)c2ccccc2-3)cc1
InChIInChI=1S/C33H32O.C22H20/c1-5-7-9-14-26(3)29-23-20-28(21-24-29)22-25-30(16-8-6-2)31-17-11-13-19-33(31)34-32-18-12-10-15-27(32)4;1-15-8-10-16(11-9-15)17-12-13-19-18-6-4-5-7-20(18)22(2,3)21(19)14-17/h5-25H,1H2,2-4H3;4-14H,1-3H3/b8-6+,9-7-,25-22-,26-14+,30-16+;
InChIKeyLWEHEKBLJAKQOZ-XURVGOBESA-N
XLogP15.57
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.02
LogP ≤ 515.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 9,9-dimethyl-2-(4-methylphenyl)fluorene;1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-4-[(1Z,3E,5E)-3-[2-(2-methylphenoxy)phenyl]hepta-1,3,5-trienyl]benzene with MolForge

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Related Compounds

9,9-dimethyl-2-[4-[(E)-2-phenylethenyl]phenyl]fluorene
CID 59217045
6,6,12,12-tetramethyl-2-(4-methylphenyl)indeno[1,2-b]fluorene
CID 144585061
4-[(3Z,5E,7E,9E,11E)-8-(9,9-dimethylfluoren-3-yl)trideca-1,3,5,7,9,11-hexaen-6-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine;ethane
CID 145384272
5-[(1E,3E,5E,7E)-1-(9,9-dimethylfluoren-2-yl)deca-1,3,5,7,9-pentaen-5-yl]benzo[c]phenanthrene
CID 58569768
ethane;6,6,12,12-tetramethyl-2-(4-methylphenyl)indeno[1,2-b]fluorene
CID 144585060
2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6,6,12,12-tetramethyl-8-phenylindeno[1,2-b]fluorene
CID 143467691
9,9-dimethyl-2-(2-methylphenoxy)fluorene
CID 138495913
1-[(1Z,3E)-3-(4-methylphenyl)hexa-1,3,5-trienyl]-4-(3-phenylphenyl)benzene
CID 145299688
2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-7-hexa-1,4-dien-2-yl-9,9-dimethylfluorene
CID 123148254
9,9-dimethyl-2,7-bis[4-[(E)-2-phenylethenyl]phenyl]fluorene
CID 59217271
2-[(2Z,4E)-4-(9,9-dimethylfluoren-2-yl)hepta-2,4,6-trienyl]-9,9-dimethyl-7-phenylfluorene
CID 145474559
9,9-dimethyl-2-[3-[(3Z)-penta-1,3-dien-2-yl]phenyl]fluorene
CID 153369031

Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-2-(4-methylphenyl)fluorene;1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-4-[(1Z,3E,5E)-3-[2-(2-methylphenoxy)phenyl]hepta-1,3,5-trienyl]benzene?
The IUPAC name of 9,9-dimethyl-2-(4-methylphenyl)fluorene;1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-4-[(1Z,3E,5E)-3-[2-(2-methylphenoxy)phenyl]hepta-1,3,5-trienyl]benzene (CID 144660727) is 9,9-dimethyl-2-(4-methylphenyl)fluorene;1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-4-[(1Z,3E,5E)-3-[2-(2-methylphenoxy)phenyl]hepta-1,3,5-trienyl]benzene.
What is the SMILES notation for 9,9-dimethyl-2-(4-methylphenyl)fluorene;1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-4-[(1Z,3E,5E)-3-[2-(2-methylphenoxy)phenyl]hepta-1,3,5-trienyl]benzene?
The canonical SMILES for 9,9-dimethyl-2-(4-methylphenyl)fluorene;1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-4-[(1Z,3E,5E)-3-[2-(2-methylphenoxy)phenyl]hepta-1,3,5-trienyl]benzene is C=C/C=C\C=C(/C)c1ccc(/C=C\C(=C/C=C/C)c2ccccc2Oc2ccccc2C)cc1.Cc1ccc(-c2ccc3c(c2)C(C)(C)c2ccccc2-3)cc1.
What is the InChIKey of 9,9-dimethyl-2-(4-methylphenyl)fluorene;1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-4-[(1Z,3E,5E)-3-[2-(2-methylphenoxy)phenyl]hepta-1,3,5-trienyl]benzene?
The InChIKey is LWEHEKBLJAKQOZ-XURVGOBESA-N. The full InChI is InChI=1S/C33H32O.C22H20/c1-5-7-9-14-26(3)29-23-20-28(21-24-29)22-25-30(16-8-6-2)31-17-11-13-19-33(31)34-32-18-12-10-15-27(32)4;1-15-8-10-16(11-9-15)17-12-13-19-18-6-4-5-7-20(18)22(2,3)21(19)14-17/h5-25H,1H2,2-4H3;4-14H,1-3H3/b8-6+,9-7-,25-22-,26-14+,30-16+;.
What are the key properties of 9,9-dimethyl-2-(4-methylphenyl)fluorene;1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-4-[(1Z,3E,5E)-3-[2-(2-methylphenoxy)phenyl]hepta-1,3,5-trienyl]benzene?
9,9-dimethyl-2-(4-methylphenyl)fluorene;1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-4-[(1Z,3E,5E)-3-[2-(2-methylphenoxy)phenyl]hepta-1,3,5-trienyl]benzene has a molecular weight of 729.02 g/mol, XLogP of 15.57, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dimethyl-2-(4-methylphenyl)fluorene;1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-4-[(1Z,3E,5E)-3-[2-(2-methylphenoxy)phenyl]hepta-1,3,5-trienyl]benzene is sourced from PubChem (CID 144660727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).