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12-[4-[4-[4-(12H-fluoreno[2,1-b][1]benzothiol-12-yl)phenyl]phenyl]phenyl]-12H-fluoreno[2,1-b][1]benzothiole

C56H34S2 — CID 139552921

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC12-[4-[4-[4-(12H-fluoreno[2,1-b][1]benzothiol-12-yl)phenyl]phenyl]phenyl]-12H-fluoreno[2,1-b][1]benzothiole
SMILESc1ccc2c(c1)-c1ccc3sc4ccccc4c3c1C2c1ccc(-c2ccc(-c3ccc(C4c5ccccc5-c5ccc6sc7ccccc7c6c54)cc3)cc2)cc1
InChIInChI=1S/C56H34S2/c1-3-11-41-39(9-1)43-29-31-49-53(45-13-5-7-15-47(45)57-49)55(43)51(41)37-25-21-35(22-26-37)33-17-19-34(20-18-33)36-23-27-38(28-24-36)52-42-12-4-2-10-40(42)44-30-32-50-54(56(44)52)46-14-6-8-16-48(46)58-50/h1-32,51-52H
InChIKeyWMSSCUZRDPYIGZ-UHFFFAOYSA-N
MW771.02 g/mol
LogP16.08
Rot. Bonds4

About 12-[4-[4-[4-(12H-fluoreno[2,1-b][1]benzothiol-12-yl)phenyl]phenyl]phenyl]-12H-fluoreno[2,1-b][1]benzothiole

12-[4-[4-[4-(12H-fluoreno[2,1-b][1]benzothiol-12-yl)phenyl]phenyl]phenyl]-12H-fluoreno[2,1-b][1]benzothiole (PubChem CID 139552921) has the molecular formula C56H34S2 and a molecular weight of 771.02 g/mol. Its IUPAC name is 12-[4-[4-[4-(12H-fluoreno[2,1-b][1]benzothiol-12-yl)phenyl]phenyl]phenyl]-12H-fluoreno[2,1-b][1]benzothiole.

Molecular Properties

Compound Name12-[4-[4-[4-(12H-fluoreno[2,1-b][1]benzothiol-12-yl)phenyl]phenyl]phenyl]-12H-fluoreno[2,1-b][1]benzothiole
PubChem CID139552921
Molecular FormulaC56H34S2
Molecular Weight771.02 g/mol
Exact Mass770.21
IUPAC Name12-[4-[4-[4-(12H-fluoreno[2,1-b][1]benzothiol-12-yl)phenyl]phenyl]phenyl]-12H-fluoreno[2,1-b][1]benzothiole
SMILESc1ccc2c(c1)-c1ccc3sc4ccccc4c3c1C2c1ccc(-c2ccc(-c3ccc(C4c5ccccc5-c5ccc6sc7ccccc7c6c54)cc3)cc2)cc1
InChIInChI=1S/C56H34S2/c1-3-11-41-39(9-1)43-29-31-49-53(45-13-5-7-15-47(45)57-49)55(43)51(41)37-25-21-35(22-26-37)33-17-19-34(20-18-33)36-23-27-38(28-24-36)52-42-12-4-2-10-40(42)44-30-32-50-54(56(44)52)46-14-6-8-16-48(46)58-50/h1-32,51-52H
InChIKeyWMSSCUZRDPYIGZ-UHFFFAOYSA-N
XLogP16.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.02
LogP ≤ 516.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 12-[4-[4-[4-(12H-fluoreno[2,1-b][1]benzothiol-12-yl)phenyl]phenyl]phenyl]-12H-fluoreno[2,1-b][1]benzothiole?
The IUPAC name of 12-[4-[4-[4-(12H-fluoreno[2,1-b][1]benzothiol-12-yl)phenyl]phenyl]phenyl]-12H-fluoreno[2,1-b][1]benzothiole (CID 139552921) is 12-[4-[4-[4-(12H-fluoreno[2,1-b][1]benzothiol-12-yl)phenyl]phenyl]phenyl]-12H-fluoreno[2,1-b][1]benzothiole.
What is the SMILES notation for 12-[4-[4-[4-(12H-fluoreno[2,1-b][1]benzothiol-12-yl)phenyl]phenyl]phenyl]-12H-fluoreno[2,1-b][1]benzothiole?
The canonical SMILES for 12-[4-[4-[4-(12H-fluoreno[2,1-b][1]benzothiol-12-yl)phenyl]phenyl]phenyl]-12H-fluoreno[2,1-b][1]benzothiole is c1ccc2c(c1)-c1ccc3sc4ccccc4c3c1C2c1ccc(-c2ccc(-c3ccc(C4c5ccccc5-c5ccc6sc7ccccc7c6c54)cc3)cc2)cc1.
What is the InChIKey of 12-[4-[4-[4-(12H-fluoreno[2,1-b][1]benzothiol-12-yl)phenyl]phenyl]phenyl]-12H-fluoreno[2,1-b][1]benzothiole?
The InChIKey is WMSSCUZRDPYIGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H34S2/c1-3-11-41-39(9-1)43-29-31-49-53(45-13-5-7-15-47(45)57-49)55(43)51(41)37-25-21-35(22-26-37)33-17-19-34(20-18-33)36-23-27-38(28-24-36)52-42-12-4-2-10-40(42)44-30-32-50-54(56(44)52)46-14-6-8-16-48(46)58-50/h1-32,51-52H.
What are the key properties of 12-[4-[4-[4-(12H-fluoreno[2,1-b][1]benzothiol-12-yl)phenyl]phenyl]phenyl]-12H-fluoreno[2,1-b][1]benzothiole?
12-[4-[4-[4-(12H-fluoreno[2,1-b][1]benzothiol-12-yl)phenyl]phenyl]phenyl]-12H-fluoreno[2,1-b][1]benzothiole has a molecular weight of 771.02 g/mol, XLogP of 16.08, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-[4-[4-(12H-fluoreno[2,1-b][1]benzothiol-12-yl)phenyl]phenyl]phenyl]-12H-fluoreno[2,1-b][1]benzothiole is sourced from PubChem (CID 139552921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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