4-methyl-1-[2-[4-[4-[2-(4-methyl-9H-fluoren-1-yl)phenoxy]phenyl]sulfanylphenoxy]phenyl]-9H-fluorene

C52H38O2S — CID 159398844

IUPAC4-methyl-1-[2-[4-[4-[2-(4-methyl-9H-fluoren-1-yl)phenoxy]phenyl]sulfanylphenoxy]phenyl]-9H-fluorene
SMILESCc1ccc(-c2ccccc2Oc2ccc(Sc3ccc(Oc4ccccc4-c4ccc(C)c5c4Cc4ccccc4-5)cc3)cc2)c2c1-c1ccccc1C2
InChIInChI=1S/C52H38O2S/c1-33-19-29-43(47-31-35-11-3-5-13-41(35)51(33)47)45-15-7-9-17-49(45)53-37-21-25-39(26-22-37)55-40-27-23-38(24-28-40)54-50-18-10-8-16-46(50)44-30-20-34(2)52-42-14-6-4-12-36(42)32-48(44)52/h3-30H,31-32H2,1-2H3
InChIKeyLNBROPLCPBDRII-UHFFFAOYSA-N
MW726.94 g/mol
LogP14.52
Rot. Bonds8

About 4-methyl-1-[2-[4-[4-[2-(4-methyl-9H-fluoren-1-yl)phenoxy]phenyl]sulfanylphenoxy]phenyl]-9H-fluorene

4-methyl-1-[2-[4-[4-[2-(4-methyl-9H-fluoren-1-yl)phenoxy]phenyl]sulfanylphenoxy]phenyl]-9H-fluorene (PubChem CID 159398844) has the molecular formula C52H38O2S and a molecular weight of 726.94 g/mol. Its IUPAC name is 4-methyl-1-[2-[4-[4-[2-(4-methyl-9H-fluoren-1-yl)phenoxy]phenyl]sulfanylphenoxy]phenyl]-9H-fluorene.

Molecular Properties

Compound Name4-methyl-1-[2-[4-[4-[2-(4-methyl-9H-fluoren-1-yl)phenoxy]phenyl]sulfanylphenoxy]phenyl]-9H-fluorene
PubChem CID159398844
Molecular FormulaC52H38O2S
Molecular Weight726.94 g/mol
Exact Mass726.26
IUPAC Name4-methyl-1-[2-[4-[4-[2-(4-methyl-9H-fluoren-1-yl)phenoxy]phenyl]sulfanylphenoxy]phenyl]-9H-fluorene
SMILESCc1ccc(-c2ccccc2Oc2ccc(Sc3ccc(Oc4ccccc4-c4ccc(C)c5c4Cc4ccccc4-5)cc3)cc2)c2c1-c1ccccc1C2
InChIInChI=1S/C52H38O2S/c1-33-19-29-43(47-31-35-11-3-5-13-41(35)51(33)47)45-15-7-9-17-49(45)53-37-21-25-39(26-22-37)55-40-27-23-38(24-28-40)54-50-18-10-8-16-46(50)44-30-20-34(2)52-42-14-6-4-12-36(42)32-48(44)52/h3-30H,31-32H2,1-2H3
InChIKeyLNBROPLCPBDRII-UHFFFAOYSA-N
XLogP14.52
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.94
LogP ≤ 514.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-methyl-1-[2-[4-[4-[2-(4-methyl-9H-fluoren-1-yl)phenoxy]phenyl]sulfanylphenoxy]phenyl]-9H-fluorene with MolForge

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Related Compounds

1,2-bis[4-[2-(9H-fluoren-1-yl)-3-methylphenoxy]phenyl]-9H-fluorene
CID 172727658
1,2-bis(2-methylphenyl)-9H-fluorene
CID 23369064
3-[2-[4-[1-[4-[2-(3-aminophenoxy)phenyl]phenyl]-9H-fluoren-2-yl]phenyl]phenoxy]aniline
CID 158125426
10,13-dimethyltetracyclo[14.4.0.02,7.09,14]icosa-1(20),2,4,6,9,11,13,16,18-nonaene
CID 10755502
3-[2-(9H-fluoren-4-yl)phenoxy]aniline
CID 150306934
1-(2-ethyl-9H-fluoren-1-yl)-4,5-dimethyl-9H-fluorene
CID 22912623
2-methyl-1-[2-(2-methyl-9H-fluoren-1-yl)ethyl]-9H-fluorene
CID 22912619
methane;bis(1-methyl-4-(4-methylphenoxy)benzene);bis(1-methyl-4-(4-methylphenyl)sulfanylbenzene)
CID 157430055
1,2-dimethyl-9H-fluorene;2,3-dimethyl-9H-fluorene;3,4-dimethyl-9H-fluorene
CID 159443497
bis(1,2-dimethyl-9H-fluorene);bis(2,3-dimethyl-9H-fluorene);3,4-dimethyl-9H-fluorene
CID 163707739
1,3-dimethyl-11,12-dihydroindeno[2,1-a]fluorene
CID 59147149
ethane;1-methyl-2-(2-methyl-9H-fluoren-1-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 161214626

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[2-[4-[4-[2-(4-methyl-9H-fluoren-1-yl)phenoxy]phenyl]sulfanylphenoxy]phenyl]-9H-fluorene?
The IUPAC name of 4-methyl-1-[2-[4-[4-[2-(4-methyl-9H-fluoren-1-yl)phenoxy]phenyl]sulfanylphenoxy]phenyl]-9H-fluorene (CID 159398844) is 4-methyl-1-[2-[4-[4-[2-(4-methyl-9H-fluoren-1-yl)phenoxy]phenyl]sulfanylphenoxy]phenyl]-9H-fluorene.
What is the SMILES notation for 4-methyl-1-[2-[4-[4-[2-(4-methyl-9H-fluoren-1-yl)phenoxy]phenyl]sulfanylphenoxy]phenyl]-9H-fluorene?
The canonical SMILES for 4-methyl-1-[2-[4-[4-[2-(4-methyl-9H-fluoren-1-yl)phenoxy]phenyl]sulfanylphenoxy]phenyl]-9H-fluorene is Cc1ccc(-c2ccccc2Oc2ccc(Sc3ccc(Oc4ccccc4-c4ccc(C)c5c4Cc4ccccc4-5)cc3)cc2)c2c1-c1ccccc1C2.
What is the InChIKey of 4-methyl-1-[2-[4-[4-[2-(4-methyl-9H-fluoren-1-yl)phenoxy]phenyl]sulfanylphenoxy]phenyl]-9H-fluorene?
The InChIKey is LNBROPLCPBDRII-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H38O2S/c1-33-19-29-43(47-31-35-11-3-5-13-41(35)51(33)47)45-15-7-9-17-49(45)53-37-21-25-39(26-22-37)55-40-27-23-38(24-28-40)54-50-18-10-8-16-46(50)44-30-20-34(2)52-42-14-6-4-12-36(42)32-48(44)52/h3-30H,31-32H2,1-2H3.
What are the key properties of 4-methyl-1-[2-[4-[4-[2-(4-methyl-9H-fluoren-1-yl)phenoxy]phenyl]sulfanylphenoxy]phenyl]-9H-fluorene?
4-methyl-1-[2-[4-[4-[2-(4-methyl-9H-fluoren-1-yl)phenoxy]phenyl]sulfanylphenoxy]phenyl]-9H-fluorene has a molecular weight of 726.94 g/mol, XLogP of 14.52, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[2-[4-[4-[2-(4-methyl-9H-fluoren-1-yl)phenoxy]phenyl]sulfanylphenoxy]phenyl]-9H-fluorene is sourced from PubChem (CID 159398844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).