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

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-[5-phenyl-9-(4-phenylphenyl)-9H-fluoren-3-yl]-9H-fluoren-9-yl]dibenzothiophene
CID 170073483
2-[5-(2,5-diphenylphenyl)-2-(12-phenyl-12H-fluoreno[2,1-b][1]benzothiol-1-yl)-3-pyridinyl]-4,6-diphenyl-1,3,5-triazine
CID 166022855
1-phenyl-2-[10-(4-phenylphenyl)anthracen-9-yl]dibenzothiophene
CID 174292374
1-(4-triphenylen-2-ylphenyl)dibenzothiophene
CID 118231149
1-(4-dibenzothiophen-4-ylphenyl)-10-phenyl-10H-indeno[1,2-g]indole
CID 118316003
1-phenyldibenzothiophene;hydrobromide
CID 174679709
(4-dibenzothiophen-1-ylphenyl)methanamine
CID 153362309
9-iodo-10-(4-methylphenyl)-2-phenyl-12-thiatetracyclo[9.7.0.03,8.013,18]octadeca-1(11),3,5,7,9,13,15,17-octaene
CID 122386522
10-phenyl-21-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15,17,19-nonaen-14-one
CID 164757657
1-(4-fluorophenyl)dibenzothiophene
CID 21111722
5-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)-12-(4-phenylphenyl)-12H-indeno[1,2-c]carbazole
CID 122469745
1-methyl-15-(2-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)-6-thiaheptacyclo[14.10.1.02,14.05,13.07,12.020,27.021,26]heptacosa-2(14),3,5(13),7,9,11,16,18,20(27),21,23,25-dodecaene
CID 170104184

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).