1-[4-[4-[(3S)-3,7-dimethyloctoxy]phenyl]phenyl]-9,9-dipropylfluorene

C41H50O — CID 162767507

IUPAC1-[4-[4-[(3S)-3,7-dimethyloctoxy]phenyl]phenyl]-9,9-dipropylfluorene
SMILESCCCC1(CCC)c2ccccc2-c2cccc(-c3ccc(-c4ccc(OCC[C@@H](C)CCCC(C)C)cc4)cc3)c21
InChIInChI=1S/C41H50O/c1-6-27-41(28-7-2)39-17-9-8-14-37(39)38-16-11-15-36(40(38)41)34-20-18-32(19-21-34)33-22-24-35(25-23-33)42-29-26-31(5)13-10-12-30(3)4/h8-9,11,14-25,30-31H,6-7,10,12-13,26-29H2,1-5H3/t31-/m0/s1
InChIKeyLJJOAIAIQSYOSL-HKBQPEDESA-N
MW558.85 g/mol
LogP12.12
Rot. Bonds14

About 1-[4-[4-[(3S)-3,7-dimethyloctoxy]phenyl]phenyl]-9,9-dipropylfluorene

1-[4-[4-[(3S)-3,7-dimethyloctoxy]phenyl]phenyl]-9,9-dipropylfluorene (PubChem CID 162767507) has the molecular formula C41H50O and a molecular weight of 558.85 g/mol. Its IUPAC name is 1-[4-[4-[(3S)-3,7-dimethyloctoxy]phenyl]phenyl]-9,9-dipropylfluorene.

Molecular Properties

Compound Name1-[4-[4-[(3S)-3,7-dimethyloctoxy]phenyl]phenyl]-9,9-dipropylfluorene
PubChem CID162767507
Molecular FormulaC41H50O
Molecular Weight558.85 g/mol
Exact Mass558.39
IUPAC Name1-[4-[4-[(3S)-3,7-dimethyloctoxy]phenyl]phenyl]-9,9-dipropylfluorene
SMILESCCCC1(CCC)c2ccccc2-c2cccc(-c3ccc(-c4ccc(OCC[C@@H](C)CCCC(C)C)cc4)cc3)c21
InChIInChI=1S/C41H50O/c1-6-27-41(28-7-2)39-17-9-8-14-37(39)38-16-11-15-36(40(38)41)34-20-18-32(19-21-34)33-22-24-35(25-23-33)42-29-26-31(5)13-10-12-30(3)4/h8-9,11,14-25,30-31H,6-7,10,12-13,26-29H2,1-5H3/t31-/m0/s1
InChIKeyLJJOAIAIQSYOSL-HKBQPEDESA-N
XLogP12.12
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.85
LogP ≤ 512.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(3S)-3,7-dimethyloctoxy]phenyl]phenyl]-9,9-dipropylfluorene?
The IUPAC name of 1-[4-[4-[(3S)-3,7-dimethyloctoxy]phenyl]phenyl]-9,9-dipropylfluorene (CID 162767507) is 1-[4-[4-[(3S)-3,7-dimethyloctoxy]phenyl]phenyl]-9,9-dipropylfluorene.
What is the SMILES notation for 1-[4-[4-[(3S)-3,7-dimethyloctoxy]phenyl]phenyl]-9,9-dipropylfluorene?
The canonical SMILES for 1-[4-[4-[(3S)-3,7-dimethyloctoxy]phenyl]phenyl]-9,9-dipropylfluorene is CCCC1(CCC)c2ccccc2-c2cccc(-c3ccc(-c4ccc(OCC[C@@H](C)CCCC(C)C)cc4)cc3)c21.
What is the InChIKey of 1-[4-[4-[(3S)-3,7-dimethyloctoxy]phenyl]phenyl]-9,9-dipropylfluorene?
The InChIKey is LJJOAIAIQSYOSL-HKBQPEDESA-N. The full InChI is InChI=1S/C41H50O/c1-6-27-41(28-7-2)39-17-9-8-14-37(39)38-16-11-15-36(40(38)41)34-20-18-32(19-21-34)33-22-24-35(25-23-33)42-29-26-31(5)13-10-12-30(3)4/h8-9,11,14-25,30-31H,6-7,10,12-13,26-29H2,1-5H3/t31-/m0/s1.
What are the key properties of 1-[4-[4-[(3S)-3,7-dimethyloctoxy]phenyl]phenyl]-9,9-dipropylfluorene?
1-[4-[4-[(3S)-3,7-dimethyloctoxy]phenyl]phenyl]-9,9-dipropylfluorene has a molecular weight of 558.85 g/mol, XLogP of 12.12, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(3S)-3,7-dimethyloctoxy]phenyl]phenyl]-9,9-dipropylfluorene is sourced from PubChem (CID 162767507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).