2-[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]-7-methyl-9,9-dipropylfluorene

C54H68O2 — CID 58012931

IUPAC2-[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]-7-methyl-9,9-dipropylfluorene
SMILESCCCCC(CC)COc1ccc(-c2cc(-c3ccc(OCC(CC)CCCC)cc3)cc(-c3ccc4c(c3)C(CCC)(CCC)c3cc(C)ccc3-4)c2)cc1
InChIInChI=1S/C54H68O2/c1-8-14-16-40(12-5)37-55-48-24-19-42(20-25-48)45-33-46(43-21-26-49(27-22-43)56-38-41(13-6)17-15-9-2)35-47(34-45)44-23-29-51-50-28-18-39(7)32-52(50)54(30-10-3,31-11-4)53(51)36-44/h18-29,32-36,40-41H,8-17,30-31,37-38H2,1-7H3
InChIKeyPTUAVHVULLNLJY-UHFFFAOYSA-N
MW749.14 g/mol
LogP16.05
Rot. Bonds21

About 2-[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]-7-methyl-9,9-dipropylfluorene

2-[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]-7-methyl-9,9-dipropylfluorene (PubChem CID 58012931) has the molecular formula C54H68O2 and a molecular weight of 749.14 g/mol. Its IUPAC name is 2-[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]-7-methyl-9,9-dipropylfluorene.

Molecular Properties

Compound Name2-[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]-7-methyl-9,9-dipropylfluorene
PubChem CID58012931
Molecular FormulaC54H68O2
Molecular Weight749.14 g/mol
Exact Mass748.52
IUPAC Name2-[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]-7-methyl-9,9-dipropylfluorene
SMILESCCCCC(CC)COc1ccc(-c2cc(-c3ccc(OCC(CC)CCCC)cc3)cc(-c3ccc4c(c3)C(CCC)(CCC)c3cc(C)ccc3-4)c2)cc1
InChIInChI=1S/C54H68O2/c1-8-14-16-40(12-5)37-55-48-24-19-42(20-25-48)45-33-46(43-21-26-49(27-22-43)56-38-41(13-6)17-15-9-2)35-47(34-45)44-23-29-51-50-28-18-39(7)32-52(50)54(30-10-3,31-11-4)53(51)36-44/h18-29,32-36,40-41H,8-17,30-31,37-38H2,1-7H3
InChIKeyPTUAVHVULLNLJY-UHFFFAOYSA-N
XLogP16.05
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.14
LogP ≤ 516.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[7-[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]-9,9-dipropylfluoren-2-yl]aniline
CID 175023471
4-[7-[4-(2-ethylhexoxy)phenyl]-9,9-dipropylfluoren-2-yl]-N,N-bis[4-[7-[4-(2-ethylhexoxy)phenyl]-9,9-dipropylfluoren-2-yl]phenyl]aniline
CID 118468095
2-N,7-N-bis[4-(2-ethylhexoxy)phenyl]-9,9-dihexyl-2-N,7-N-bis[4-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]phenyl]fluorene-2,7-diamine
CID 58058482
2-[3-[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]-5-[3-[4-(2-ethylbutoxy)phenyl]-5-[4-(2-ethylhexoxy)phenyl]phenyl]phenyl]-7-[3-[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]-5-[3-[4-(2-ethylhexoxy)phenyl]-5-[4-(2-ethylpentoxy)phenyl]phenyl]phenyl]-9H-fluorene
CID 88938245
2-[3-[2-[2-(2-ethylhexoxy)-5-methoxy-4-[2-(3-methoxy-5-methylphenyl)ethenyl]phenyl]ethenyl]-5-methoxyphenyl]-7-methyl-9,9-dioctylfluorene
CID 58720454
ethane;1-(2-ethylhexoxy)-4-methylbenzene;prop-1-ene
CID 170619939
1,4-bis[(2S)-2-ethylhexoxy]benzene
CID 67003802
4-(N-[4-[9,9-bis(2-ethylhexyl)-7-methylfluoren-2-yl]phenyl]-4-methylanilino)phenol;N-[4-[9,9-bis(2-ethylhexyl)-7-methylfluoren-2-yl]phenyl]-4-methyl-N-(4-prop-2-ynoxyphenyl)aniline
CID 159221536
3,5-bis[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]benzaldehyde
CID 87321232
2-[9,9-bis(2-ethylhexyl)-7-methylfluoren-2-yl]-7-methylfluoren-9-one
CID 20751967
2-(9-butyl-7-methyl-9-octylfluoren-2-yl)-7-methyl-9,9-dioctylfluorene
CID 155791402
2,7-bis[4-[9,9-bis(2-ethylhexyl)fluoren-2-yl]phenyl]-9,9-bis(2-ethylhexyl)fluorene
CID 101111092

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]-7-methyl-9,9-dipropylfluorene?
The IUPAC name of 2-[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]-7-methyl-9,9-dipropylfluorene (CID 58012931) is 2-[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]-7-methyl-9,9-dipropylfluorene.
What is the SMILES notation for 2-[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]-7-methyl-9,9-dipropylfluorene?
The canonical SMILES for 2-[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]-7-methyl-9,9-dipropylfluorene is CCCCC(CC)COc1ccc(-c2cc(-c3ccc(OCC(CC)CCCC)cc3)cc(-c3ccc4c(c3)C(CCC)(CCC)c3cc(C)ccc3-4)c2)cc1.
What is the InChIKey of 2-[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]-7-methyl-9,9-dipropylfluorene?
The InChIKey is PTUAVHVULLNLJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H68O2/c1-8-14-16-40(12-5)37-55-48-24-19-42(20-25-48)45-33-46(43-21-26-49(27-22-43)56-38-41(13-6)17-15-9-2)35-47(34-45)44-23-29-51-50-28-18-39(7)32-52(50)54(30-10-3,31-11-4)53(51)36-44/h18-29,32-36,40-41H,8-17,30-31,37-38H2,1-7H3.
What are the key properties of 2-[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]-7-methyl-9,9-dipropylfluorene?
2-[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]-7-methyl-9,9-dipropylfluorene has a molecular weight of 749.14 g/mol, XLogP of 16.05, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]-7-methyl-9,9-dipropylfluorene is sourced from PubChem (CID 58012931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).