2,7-dimethyl-9-[3-[(5E)-octa-5,7-dienyl]phenyl]-9-[3-[(2E)-penta-2,4-dienyl]phenyl]fluorene

C40H40 — CID 123493636

IUPAC2,7-dimethyl-9-[3-[(5E)-octa-5,7-dienyl]phenyl]-9-[3-[(2E)-penta-2,4-dienyl]phenyl]fluorene
SMILESC=C/C=C/CCCCc1cccc(C2(c3cccc(C/C=C/C=C)c3)c3cc(C)ccc3-c3ccc(C)cc32)c1
InChIInChI=1S/C40H40/c1-5-7-9-10-11-13-17-33-19-15-21-35(29-33)40(34-20-14-18-32(28-34)16-12-8-6-2)38-26-30(3)22-24-36(38)37-25-23-31(4)27-39(37)40/h5-9,12,14-15,18-29H,1-2,10-11,13,16-17H2,3-4H3/b9-7+,12-8+
InChIKeyQLRZBWYMNMIWDT-BRVZEXMBSA-N
MW520.76 g/mol
LogP10.41
Rot. Bonds11

About 2,7-dimethyl-9-[3-[(5E)-octa-5,7-dienyl]phenyl]-9-[3-[(2E)-penta-2,4-dienyl]phenyl]fluorene

2,7-dimethyl-9-[3-[(5E)-octa-5,7-dienyl]phenyl]-9-[3-[(2E)-penta-2,4-dienyl]phenyl]fluorene (PubChem CID 123493636) has the molecular formula C40H40 and a molecular weight of 520.76 g/mol. Its IUPAC name is 2,7-dimethyl-9-[3-[(5E)-octa-5,7-dienyl]phenyl]-9-[3-[(2E)-penta-2,4-dienyl]phenyl]fluorene.

Molecular Properties

Compound Name2,7-dimethyl-9-[3-[(5E)-octa-5,7-dienyl]phenyl]-9-[3-[(2E)-penta-2,4-dienyl]phenyl]fluorene
PubChem CID123493636
Molecular FormulaC40H40
Molecular Weight520.76 g/mol
Exact Mass520.31
IUPAC Name2,7-dimethyl-9-[3-[(5E)-octa-5,7-dienyl]phenyl]-9-[3-[(2E)-penta-2,4-dienyl]phenyl]fluorene
SMILESC=C/C=C/CCCCc1cccc(C2(c3cccc(C/C=C/C=C)c3)c3cc(C)ccc3-c3ccc(C)cc32)c1
InChIInChI=1S/C40H40/c1-5-7-9-10-11-13-17-33-19-15-21-35(29-33)40(34-20-14-18-32(28-34)16-12-8-6-2)38-26-30(3)22-24-36(38)37-25-23-31(4)27-39(37)40/h5-9,12,14-15,18-29H,1-2,10-11,13,16-17H2,3-4H3/b9-7+,12-8+
InChIKeyQLRZBWYMNMIWDT-BRVZEXMBSA-N
XLogP10.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.76
LogP ≤ 510.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2,7-dibromo-9-[3-[(5E)-octa-5,7-dienyl]phenyl]-9-[3-[(2E)-penta-2,4-dienyl]phenyl]fluorene
CID 58282031
2,7-dimethyl-9,9-bis(3-propylphenyl)fluorene
CID 123298937
9,9-bis(3-hexylphenyl)-2,7-dimethylfluorene;9,9-bis(4-hexylphenyl)-2,7-dimethylfluorene;2,7-dimethyl-9,9-dioctylfluorene
CID 158736272
9,9-bis[3-(3,7-dimethyloctyl)phenyl]-2,7-dimethylfluorene
CID 58371170
1-N,1-N-bis(4-butylphenyl)-4-N-[4-[9,9-dimethyl-7-[7-methyl-9,9-bis(3-methylphenyl)fluoren-2-yl]fluoren-2-yl]phenyl]-4-N-[4-[9-[(4Z)-hepta-4,6-dienyl]-7-methyl-9-(4-methylphenyl)fluoren-2-yl]phenyl]benzene-1,4-diamine
CID 89274071
2-[9,9-bis(4-hexylphenyl)-7-methylfluoren-2-yl]-9,9-bis(3-hexylphenyl)-7-(7-methyl-9,9-dioctylfluoren-2-yl)fluorene
CID 140591814
9,9-bis(3,5-diethylphenyl)-2,7-dimethylfluorene
CID 123424959
1-methyl-3-[(8E,11E)-pentadeca-8,11,14-trienyl]benzene
CID 142383088
2,7-dimethyl-9,9-bis[(2E)-penta-2,4-dienyl]fluorene
CID 58282088
3,6-dimethyl-9-[3-[(2E)-penta-2,4-dienyl]phenyl]carbazole
CID 58282028
2-bromo-7-methyl-9,9-bis(3-methylphenyl)fluorene
CID 160868651
9-(2-ethylhexyl)-9-(3-hexylphenyl)-2,7-dimethylfluorene
CID 140661828

Frequently Asked Questions

What is the IUPAC name of 2,7-dimethyl-9-[3-[(5E)-octa-5,7-dienyl]phenyl]-9-[3-[(2E)-penta-2,4-dienyl]phenyl]fluorene?
The IUPAC name of 2,7-dimethyl-9-[3-[(5E)-octa-5,7-dienyl]phenyl]-9-[3-[(2E)-penta-2,4-dienyl]phenyl]fluorene (CID 123493636) is 2,7-dimethyl-9-[3-[(5E)-octa-5,7-dienyl]phenyl]-9-[3-[(2E)-penta-2,4-dienyl]phenyl]fluorene.
What is the SMILES notation for 2,7-dimethyl-9-[3-[(5E)-octa-5,7-dienyl]phenyl]-9-[3-[(2E)-penta-2,4-dienyl]phenyl]fluorene?
The canonical SMILES for 2,7-dimethyl-9-[3-[(5E)-octa-5,7-dienyl]phenyl]-9-[3-[(2E)-penta-2,4-dienyl]phenyl]fluorene is C=C/C=C/CCCCc1cccc(C2(c3cccc(C/C=C/C=C)c3)c3cc(C)ccc3-c3ccc(C)cc32)c1.
What is the InChIKey of 2,7-dimethyl-9-[3-[(5E)-octa-5,7-dienyl]phenyl]-9-[3-[(2E)-penta-2,4-dienyl]phenyl]fluorene?
The InChIKey is QLRZBWYMNMIWDT-BRVZEXMBSA-N. The full InChI is InChI=1S/C40H40/c1-5-7-9-10-11-13-17-33-19-15-21-35(29-33)40(34-20-14-18-32(28-34)16-12-8-6-2)38-26-30(3)22-24-36(38)37-25-23-31(4)27-39(37)40/h5-9,12,14-15,18-29H,1-2,10-11,13,16-17H2,3-4H3/b9-7+,12-8+.
What are the key properties of 2,7-dimethyl-9-[3-[(5E)-octa-5,7-dienyl]phenyl]-9-[3-[(2E)-penta-2,4-dienyl]phenyl]fluorene?
2,7-dimethyl-9-[3-[(5E)-octa-5,7-dienyl]phenyl]-9-[3-[(2E)-penta-2,4-dienyl]phenyl]fluorene has a molecular weight of 520.76 g/mol, XLogP of 10.41, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dimethyl-9-[3-[(5E)-octa-5,7-dienyl]phenyl]-9-[3-[(2E)-penta-2,4-dienyl]phenyl]fluorene is sourced from PubChem (CID 123493636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).