2-[9,9-bis(2-ethylhexyl)-7-methylfluoren-2-yl]-7-methylfluoren-9-one

C44H52O — CID 20751967

IUPAC2-[9,9-bis(2-ethylhexyl)-7-methylfluoren-2-yl]-7-methylfluoren-9-one
SMILESCCCCC(CC)CC1(CC(CC)CCCC)c2cc(C)ccc2-c2ccc(-c3ccc4c(c3)C(=O)c3cc(C)ccc3-4)cc21
InChIInChI=1S/C44H52O/c1-7-11-13-31(9-3)27-44(28-32(10-4)14-12-8-2)41-24-30(6)16-20-37(41)38-22-18-34(26-42(38)44)33-17-21-36-35-19-15-29(5)23-39(35)43(45)40(36)25-33/h15-26,31-32H,7-14,27-28H2,1-6H3
InChIKeyRMMFOKQOVYLQAA-UHFFFAOYSA-N
MW596.90 g/mol
LogP12.66
Rot. Bonds13

About 2-[9,9-bis(2-ethylhexyl)-7-methylfluoren-2-yl]-7-methylfluoren-9-one

2-[9,9-bis(2-ethylhexyl)-7-methylfluoren-2-yl]-7-methylfluoren-9-one (PubChem CID 20751967) has the molecular formula C44H52O and a molecular weight of 596.90 g/mol. Its IUPAC name is 2-[9,9-bis(2-ethylhexyl)-7-methylfluoren-2-yl]-7-methylfluoren-9-one.

Molecular Properties

Compound Name2-[9,9-bis(2-ethylhexyl)-7-methylfluoren-2-yl]-7-methylfluoren-9-one
PubChem CID20751967
Molecular FormulaC44H52O
Molecular Weight596.90 g/mol
Exact Mass596.40
IUPAC Name2-[9,9-bis(2-ethylhexyl)-7-methylfluoren-2-yl]-7-methylfluoren-9-one
SMILESCCCCC(CC)CC1(CC(CC)CCCC)c2cc(C)ccc2-c2ccc(-c3ccc4c(c3)C(=O)c3cc(C)ccc3-4)cc21
InChIInChI=1S/C44H52O/c1-7-11-13-31(9-3)27-44(28-32(10-4)14-12-8-2)41-24-30(6)16-20-37(41)38-22-18-34(26-42(38)44)33-17-21-36-35-19-15-29(5)23-39(35)43(45)40(36)25-33/h15-26,31-32H,7-14,27-28H2,1-6H3
InChIKeyRMMFOKQOVYLQAA-UHFFFAOYSA-N
XLogP12.66
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.90
LogP ≤ 512.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2,7-bis(4-bromophenyl)-9,9-bis(2-ethylhexyl)fluorene
CID 86093242
2,7-bis[4-[9,9-bis(2-ethylhexyl)fluoren-2-yl]phenyl]-9,9-bis(2-ethylhexyl)fluorene
CID 101111092
4-[9,9-bis(2-ethylhexyl)-7-methylfluoren-2-yl]-7-methyl-2,1,3-benzothiadiazole
CID 90352299
[4-[7-(4-benzoylphenyl)-9,9-bis(2-ethylhexyl)fluoren-2-yl]phenyl]-phenylmethanone
CID 71131328
9-(2-ethylhexyl)-2,7,9,10-tetramethyl-10-(4-methylphenyl)phenanthrene
CID 58833536
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
2-[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]-7-methyl-9,9-dipropylfluorene
CID 58012931
5-[5-[9,9-bis(2-ethylhexyl)-7-methylfluoren-2-yl]thiophen-2-yl]-2,3-bis(4-fluorophenyl)-8-(5-methylthiophen-2-yl)quinoxaline
CID 58500506
2,3-bis(ethenyl)-1-(2-ethylhexyl)-6-methyl-1-(2-methylpropyl)indene
CID 91429357
2-(9,9-dipropylfluoren-2-yl)-5-[5-[7-[5-[5-[7-[5-[5-(9,9-dipropylfluoren-2-yl)thiophen-2-yl]thiophen-2-yl]-9,9-bis(2-ethylhexyl)fluoren-2-yl]thiophen-2-yl]thiophen-2-yl]-9,9-bis(2-ethylhexyl)fluoren-2-yl]thiophen-2-yl]thiophene
CID 101479733
2-(9,9-dipropylfluoren-2-yl)-5-[5-[7-[5-[5-(9,9-dipropylfluoren-2-yl)thiophen-2-yl]thiophen-2-yl]-9,9-bis(2-ethylhexyl)fluoren-2-yl]thiophen-2-yl]thiophene
CID 101479734
9-ethyl-3-[7-(9-ethylcarbazol-3-yl)-9,9-bis(2-ethylhexyl)fluoren-2-yl]carbazole
CID 101417664

Frequently Asked Questions

What is the IUPAC name of 2-[9,9-bis(2-ethylhexyl)-7-methylfluoren-2-yl]-7-methylfluoren-9-one?
The IUPAC name of 2-[9,9-bis(2-ethylhexyl)-7-methylfluoren-2-yl]-7-methylfluoren-9-one (CID 20751967) is 2-[9,9-bis(2-ethylhexyl)-7-methylfluoren-2-yl]-7-methylfluoren-9-one.
What is the SMILES notation for 2-[9,9-bis(2-ethylhexyl)-7-methylfluoren-2-yl]-7-methylfluoren-9-one?
The canonical SMILES for 2-[9,9-bis(2-ethylhexyl)-7-methylfluoren-2-yl]-7-methylfluoren-9-one is CCCCC(CC)CC1(CC(CC)CCCC)c2cc(C)ccc2-c2ccc(-c3ccc4c(c3)C(=O)c3cc(C)ccc3-4)cc21.
What is the InChIKey of 2-[9,9-bis(2-ethylhexyl)-7-methylfluoren-2-yl]-7-methylfluoren-9-one?
The InChIKey is RMMFOKQOVYLQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H52O/c1-7-11-13-31(9-3)27-44(28-32(10-4)14-12-8-2)41-24-30(6)16-20-37(41)38-22-18-34(26-42(38)44)33-17-21-36-35-19-15-29(5)23-39(35)43(45)40(36)25-33/h15-26,31-32H,7-14,27-28H2,1-6H3.
What are the key properties of 2-[9,9-bis(2-ethylhexyl)-7-methylfluoren-2-yl]-7-methylfluoren-9-one?
2-[9,9-bis(2-ethylhexyl)-7-methylfluoren-2-yl]-7-methylfluoren-9-one has a molecular weight of 596.90 g/mol, XLogP of 12.66, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9,9-bis(2-ethylhexyl)-7-methylfluoren-2-yl]-7-methylfluoren-9-one is sourced from PubChem (CID 20751967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).